
 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 22:12:55
  [-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 = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 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    107
 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=    17
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>  321 Cartesian coordinates will be optimised for  107 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=    -528.4369367     RMS force=    0.8667194815E-06
 OPTIM> Final energy  =    -534.1270668     RMS force=    0.9986371122E-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      95.64114354    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     8935.1    
 decide> The unconnected minima in the chain and their distances are:
     2       20.66     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=    66
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    362 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    387 steps, energy/image=    -492.5213472     RMS=2.627602651     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   28.69     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1324 Dev= 2.12% S= 30.60 time= 4.68
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.51

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     566 steps. Energy=    -533.0549670       time=       1.36
 Minus side of path:                     558 steps. Energy=    -530.5995294       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0549670  2.7127         -530.3422606 0.25727         -530.5995294   7.928   7.425   2.336  45.803
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 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=     6830.4    
 decide> The unconnected minima in the chain and their distances are:
     2       16.88     3     4       12.53     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=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    91
 intlbfgs> Backtracking      2 steps, current active atoms=    99
 intlbfgs> Backtracking      3 steps, current active atoms=   107
 intlbfgs> Backtracking      4 steps, current active atoms=   107
 intlbfgs> Backtracking      5 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      8 steps, current active atoms=   107
 intlbfgs> Backtracking      9 steps, current active atoms=   107
 intlbfgs> Backtracking     10 steps, current active atoms=   107
 intlbfgs> Backtracking     11 steps, current active atoms=   107
 intlbfgs> Backtracking     12 steps, current active atoms=   107
 intlbfgs> Backtracking     13 steps, current active atoms=   107
 intlbfgs> Backtracking     14 steps, current active atoms=   107
 intlbfgs> Backtracking     15 steps, current active atoms=   107
 intlbfgs> Backtracking     16 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   107
 intlbfgs> Backtracking     19 steps, current active atoms=   107
 intlbfgs> Backtracking     20 steps, current active atoms=   107
 intlbfgs> Backtracking     21 steps, current active atoms=   107
 intlbfgs> switch on true potential at step   6904 fraction=    0.990000 images=     3 time=       3.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   6929 steps, energy/image=    -510.5034887     RMS=1.855694095     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   27.52     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 280 RMS= 0.2304 Dev= 3.11% S= 21.72 time= 4.65
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   9.49

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     759 steps. Energy=    -530.7073516       time=       2.03
 Minus side of path:                     626 steps. Energy=    -528.4952326       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7073516  2.5797         -528.1276642 0.36757         -528.4952326  19.122  17.426   2.009  53.265
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    12   14 from     0.41805E-02 to     0.43608E-02 ref=     1.5428    
 checkperc> Increasing con cutoff atoms    12   26 from     0.13637E-01 to     0.17214E-01 ref=     3.8731    
 checkperc> Increasing con cutoff atoms    12   27 from     0.88792E-01 to     0.15231     ref=     4.1859    
 checkperc> Increasing con cutoff atoms    13   27 from     0.11199     to     0.16696     ref=     4.4245    
 checkperc> Increasing con cutoff atoms    40   43 from     0.14827E-01 to     0.22550E-01 ref=     2.1664    
 checkperc> Increasing con cutoff atoms    42   45 from     0.26891E-02 to     0.28661E-02 ref=     1.5408    
 checkperc> Increasing con cutoff atoms    42   48 from     0.29895E-01 to     0.31843E-01 ref=     2.5699    
 checkperc> Increasing con cutoff atoms    44   45 from     0.26216E-01 to     0.28785E-01 ref=     2.1446    
 checkperc> Increasing con cutoff atoms    46   48 from     0.16818E-01 to     0.18428E-01 ref=     2.1491    
 checkperc> Increasing con cutoff atoms    62   66 from     0.12858E-01 to     0.13361E-01 ref=     2.4238    
 checkperc> Increasing con cutoff atoms    85   87 from     0.10157E-01 to     0.10187E-01 ref=     3.1363    
 checkperc> Increasing con cutoff atoms    12   23 from     0.15959E-01 to     0.16197E-01 ref=     2.4142    
 checkperc> Increasing con cutoff atoms    13   23 from     0.41828E-01 to     0.43412E-01 ref=     3.2381    
 checkperc> Increasing con cutoff atoms    13   26 from     0.55805E-01 to     0.69145E-01 ref=     4.0088    
 checkperc> Increasing con cutoff atoms    13   28 from     0.14460     to     0.16975     ref=     4.6557    
 checkperc> Increasing con cutoff atoms    14   22 from     0.19199E-01 to     0.22665E-01 ref=     2.5609    
 checkperc> Increasing con cutoff atoms    15   22 from     0.14228E-01 to     0.16077E-01 ref=     3.4951    
 checkperc> Increasing con cutoff atoms    15   26 from     0.14666     to     0.22772     ref=     5.7388    
 checkperc> Increasing con cutoff atoms    24   25 from     0.10350E-02 to     0.14648E-02 ref=     1.0124    
 checkperc> Increasing con cutoff atoms    36   38 from     0.30701E-02 to     0.40093E-02 ref=     1.3404    
 checkperc> Increasing con cutoff atoms    42   45 from     0.28661E-02 to     0.42488E-02 ref=     1.5408    
 checkperc> Increasing con cutoff atoms    42   48 from     0.31843E-01 to     0.41388E-01 ref=     2.5699    
 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=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    183 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    208 steps, energy/image=    -519.1269468     RMS=.6999183764     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   17.89     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1393 Dev= 1.71% S= 17.65 time= 1.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.77

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     652 steps. Energy=    -533.0549670       time=       1.68
 Minus side of path:                     640 steps. Energy=    -532.9220231       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0549670  6.1566         -526.8984162  6.0236         -532.9220231  21.026  10.431  15.158   7.059
        Known (#3)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     5992.3    
 decide> The unconnected minima in the chain and their distances are:
     2       15.77     5     5        7.38     3     7       11.82     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=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    116 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    141 steps, energy/image=    -507.5997774     RMS=2.154001023     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   22.32     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.3528 Dev= 1.19% S= 18.90 time= 2.58
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):        100
 DNEB run yielded 2 true transition state(s) time=  17.79

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     640 steps. Energy=    -534.4800815       time=       1.62
 Minus side of path:                     799 steps. Energy=    -533.1606391       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4800815  4.0607         -530.4193609  2.7413         -533.1606391  25.487  12.800   2.751  38.891
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    18   21 from     0.67725E-02 to     0.71403E-02 ref=     3.1176    
 checkperc> Increasing con cutoff atoms    45   46 from     0.12793E-02 to     0.12960E-02 ref=     1.0898    
 checkperc> Increasing con cutoff atoms    60   62 from     0.15476E-01 to     0.20022E-01 ref=     2.1518    
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     646 steps. Energy=    -532.6837719       time=       1.60
 Minus side of path:                     543 steps. Energy=    -530.4136122       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6837719  2.2798         -530.4039243 0.96879E-02     -530.4136122   5.698   4.956  29.350   3.646
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    20   21 from     0.84926E-02 to     0.10077E-01 ref=     1.7600    
 checkperc> Increasing con cutoff atoms    23   25 from     0.67628E-02 to     0.71112E-02 ref=     3.1354    
 checkperc> Increasing con cutoff atoms    38   42 from     0.33576E-01 to     0.39300E-01 ref=     2.4480    
 checkperc> Increasing con cutoff atoms    40   43 from     0.22550E-01 to     0.25019E-01 ref=     2.1664    
 checkperc> Increasing con cutoff atoms    41   42 from     0.12280E-01 to     0.13475E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    45   47 from     0.16387E-02 to     0.17225E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms    46   48 from     0.18428E-01 to     0.19641E-01 ref=     2.1491    
 checkperc> Increasing con cutoff atoms    47   48 from     0.16365E-01 to     0.25108E-01 ref=     2.1462    
 checkperc> Increasing con cutoff atoms    62   66 from     0.13361E-01 to     0.13789E-01 ref=     2.4238    
 checkperc> Increasing con cutoff atoms    85   87 from     0.10187E-01 to     0.10375E-01 ref=     3.1363    
 checkperc> Increasing con cutoff atoms    20   21 from     0.10077E-01 to     0.12361E-01 ref=     1.7600    
 checkperc> Increasing con cutoff atoms    23   25 from     0.71112E-02 to     0.73691E-02 ref=     3.1354    
 checkperc> Increasing con cutoff atoms    38   40 from     0.59348E-02 to     0.62916E-02 ref=     1.4716    
 checkperc> Increasing con cutoff atoms    38   42 from     0.39300E-01 to     0.44041E-01 ref=     2.4480    
 checkperc> Increasing con cutoff atoms    41   42 from     0.13475E-01 to     0.14171E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    46   48 from     0.19641E-01 to     0.20912E-01 ref=     2.1491    
 checkperc> Increasing con cutoff atoms    47   48 from     0.25108E-01 to     0.25636E-01 ref=     2.1462    
 checkperc> Increasing con cutoff atoms    50   51 from     0.39394E-02 to     0.49019E-02 ref=     1.0129    
 checkperc> Increasing con cutoff atoms    62   66 from     0.13789E-01 to     0.13936E-01 ref=     2.4238    
 checkperc> Increasing con cutoff atoms    85   87 from     0.10375E-01 to     0.10735E-01 ref=     3.1363    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U 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=    96
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -523.0150544     RMS=.8753189161     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   8.713     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.4544 Dev= 3.22% S= 8.49 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   8.02

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     565 steps. Energy=    -533.1316007       time=       1.36
 Minus side of path:                     565 steps. Energy=    -533.0196123       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1316007 0.11618         -533.0154181 0.41943E-02     -533.0196123   1.897   1.876  13.684   7.819
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 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=    80
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     40 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     65 steps, energy/image=    -504.2356842     RMS=15.30182552     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   17.55     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.0912 Dev= 0.41% S= 12.08 time= 1.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.40

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     721 steps. Energy=    -530.1720395       time=       1.81
 Minus side of path:                     588 steps. Energy=    -530.4519442       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.1720395 0.93313         -529.2389070  1.2130         -530.4519442  13.435  10.856   2.628  40.713
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 15 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      6 missing connections, weight=     2958.2    
 decide> The unconnected minima in the chain and their distances are:
     2        6.47     9     8        7.52     5     5        6.60    12    12        3.68     3     7        6.94    15    15       11.65     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=    98
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -517.7129857     RMS=12.83374916     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   13.87     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 140 RMS= 1.5396 Dev= 2.84% S= 7.14 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.16

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     595 steps. Energy=    -534.1270668       time=       1.56
 Minus side of path:                     618 steps. Energy=    -533.8805445       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1270668 0.32140         -533.8056619 0.74883E-01     -533.8805445   5.078   4.909   2.045  52.315
        Known (#2)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> Interpolation for minima 5_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=    96
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     69 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     94 steps, energy/image=    -524.7931191     RMS=.5587860570     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   11.95     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.2018 Dev= 1.40% S= 7.98 time= 0.67
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.42
 isnewts> transition state is the same as number        5 energy=     -530.4039242588
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     634 steps. Energy=    -532.6837719       time=       1.70
 Minus side of path:                     559 steps. Energy=    -530.4136122       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6837719  2.2798         -530.4039243 0.96879E-02     -530.4136122   5.692   4.948  29.717   3.601
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U and 12_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     62 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     87 steps, energy/image=    -523.9087930     RMS=.5221655716     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      5    12 dist=   9.351     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7830 Dev= 1.10% S= 7.78 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=  10.09
 isnewts> transition state is the same as number        6 energy=     -533.0154180769
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     555 steps. Energy=    -533.1316007       time=       1.36
 Minus side of path:                     569 steps. Energy=    -533.0196123       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1316007 0.11618         -533.0154181 0.41943E-02     -533.0196123   1.897   1.876  13.683   7.820
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U and 12_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   104
 intlbfgs> Freezing     92 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=    -527.6271559     RMS=.9511573646E-01 images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      3    12 dist=   6.498     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0830 Dev= 0.27% S= 3.71 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.55

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     537 steps. Energy=    -533.0549670       time=       1.48
 Minus side of path:                     568 steps. Energy=    -533.1316007       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0549670 0.13217         -532.9227938 0.20881         -533.1316007   3.889   3.683  11.510   9.296
        Known (#3)                                              Known (#12)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 7_U and 15_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    96
 intlbfgs> Freezing     92 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=    -513.3158490     RMS=11.87874495     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      7    15 dist=   14.22     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1235 Dev= 0.90% S= 7.18 time= 1.21
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.11

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     550 steps. Energy=    -530.4519442       time=       1.34
 Minus side of path:                     571 steps. Energy=    -532.9220231       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4519442 0.21858         -530.2333633  2.6887         -532.9220231   7.663   6.938   2.822  37.915
        Known (#15)                                             Known (#7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 15_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -496.3854677     RMS=18.10998958     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      1    15 dist=   17.37     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.0988 Dev= 0.55% S= 11.83 time= 1.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.86
 isnewts> transition state is the same as number        7 energy=     -529.2389069555
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     731 steps. Energy=    -530.1720395       time=       1.90
 Minus side of path:                     591 steps. Energy=    -530.4519442       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.1720395 0.93313         -529.2389070  1.2130         -530.4519442  13.435  10.856   2.626  40.746
        Known (#14)                                             Known (#15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     3447.3    
 decide> The unconnected minima in the chain and their distances are:
    16        4.73     9     8        8.94    12     3       13.72     1 
 

 tryconnect> Interpolation for minima 9_U and 16_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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -527.5576192     RMS=.4037384322     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      9    16 dist=   5.755     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.9802 Dev= 2.47% S= 5.33 time= 0.29
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.78

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     611 steps. Energy=    -533.1606391       time=       1.49
 Minus side of path:                     571 steps. Energy=    -532.9006942       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1606391 0.27523         -532.8854091 0.15285E-01     -532.9006942   4.519   4.507   7.175  14.914
        Known (#9)                                              *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms    18   19 from     0.63125E-02 to     0.84656E-02 ref=     2.2048    
 checkperc> Increasing con cutoff atoms    18   21 from     0.71403E-02 to     0.81130E-02 ref=     3.1176    
 checkperc> Increasing con cutoff atoms    26   30 from     0.10999E-01 to     0.11016E-01 ref=     2.1542    
 checkperc> Increasing con cutoff atoms    48   49 from     0.17569E-02 to     0.18895E-02 ref=     1.2265    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 8_U and 12_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   100
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    113 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    138 steps, energy/image=    -525.4850651     RMS=.4804430148     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      8    12 dist=   15.12     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.3278 Dev= 1.31% S= 11.59 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.76

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     667 steps. Energy=    -534.4800815       time=       1.68
 Minus side of path:                     590 steps. Energy=    -533.1316007       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4800815  4.4461         -530.0339470  3.0977         -533.1316007  12.497   9.018  17.209   6.218
        Known (#8)                                              Known (#12)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    158 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    183 steps, energy/image=    -519.2213108     RMS=.7779150190     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   18.12     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.1538 Dev= 0.60% S= 17.94 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.48
 isnewts> transition state is the same as number        3 energy=     -526.8984161783
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     636 steps. Energy=    -533.0549670       time=       1.57
 Minus side of path:                     640 steps. Energy=    -532.9220231       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0549670  6.1566         -526.8984162  6.0236         -532.9220231  21.043  10.471  15.071   7.100
        Known (#3)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     3220.6    
 decide> The unconnected minima in the chain and their distances are:
    16        5.55    17    12       14.43     1 
 

 tryconnect> Interpolation for minima 16_F and 17_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -522.0292572     RMS=8.682897401     images=   3
 intlbfgs> First  minimum number     16
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     16    17 dist=   13.30     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.7517 Dev= 2.79% S= 6.04 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.36
 isnewts> transition state is the same as number       14 energy=     -532.8854090700
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     591 steps. Energy=    -533.1606391       time=       1.44
 Minus side of path:                     569 steps. Energy=    -532.9006942       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1606391 0.27523         -532.8854091 0.15285E-01     -532.9006942   4.519   4.507   7.173  14.918
        Known (#9)                                              Known (#17)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 12_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     71 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     96 steps, energy/image=    -520.2015487     RMS=.4844193987     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   18.53     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1847 Dev= 1.06% S= 18.70 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   9.97

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     780 steps. Energy=    -534.2701317       time=       2.28
 Minus side of path:                     631 steps. Energy=    -533.3264935       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2701317  3.6422         -530.6279123  2.6986         -533.3264935  19.979  15.163   8.179  13.082
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 checkperc> Increasing con cutoff atoms     1    8 from     0.14100E-01 to     0.16200E-01 ref=     2.4881    
 checkperc> Increasing con cutoff atoms     2    6 from     0.20285E-01 to     0.28528E-01 ref=     2.4129    
 checkperc> Increasing con cutoff atoms     3    6 from     0.21142E-01 to     0.33914E-01 ref=     2.4074    
 checkperc> Increasing con cutoff atoms     3    7 from     0.21366E-01 to     0.27245E-01 ref=     2.4034    
 checkperc> Increasing con cutoff atoms     4    7 from     0.19343E-01 to     0.29307E-01 ref=     2.4145    
 checkperc> Increasing con cutoff atoms     4    8 from     0.34272E-01 to     0.65067E-01 ref=     2.7023    
 checkperc> Increasing con cutoff atoms     5    9 from     0.10213E-01 to     0.11436E-01 ref=     2.3950    
 checkperc> Increasing con cutoff atoms    26   30 from     0.11016E-01 to     0.20843E-01 ref=     2.1542    
 checkperc> Increasing con cutoff atoms    49   52 from     0.18483E-01 to     0.19109E-01 ref=     2.4014    
 checkperc> Increasing con cutoff atoms    84   86 from     0.36140E-02 to     0.39466E-02 ref=     1.3419    
 checkperc> Increasing con cutoff atoms    84   88 from     0.34698E-01 to     0.44192E-01 ref=     2.5178    
 checkperc> Increasing con cutoff atoms    85   88 from     0.79681E-01 to     0.82150E-01 ref=     2.8999    
 checkperc> Increasing con cutoff atoms    88   89 from     0.12983E-02 to     0.14079E-02 ref=     1.0891    
 checkperc> Increasing con cutoff atoms    91   98 from     0.14513E-01 to     0.18601E-01 ref=     4.8155    
 checkperc> Increasing con cutoff atoms    91   99 from     0.19347E-01 to     0.28082E-01 ref=     6.1502    
 checkperc> Increasing con cutoff atoms   105  106 from     0.13203E-02 to     0.15714E-02 ref=     1.2538    
 checkperc> Increasing con cutoff atoms   106  107 from     0.10021E-01 to     0.10909E-01 ref=     2.1904    
 checkperc> Increasing con cutoff atoms     2    6 from     0.28528E-01 to     0.29435E-01 ref=     2.4129    
 checkperc> Increasing con cutoff atoms     3    7 from     0.27245E-01 to     0.27686E-01 ref=     2.4034    
 checkperc> Increasing con cutoff atoms     4    7 from     0.29307E-01 to     0.31271E-01 ref=     2.4145    
 checkperc> Increasing con cutoff atoms    30   31 from     0.11482E-01 to     0.12741E-01 ref=     2.1389    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     3388.1    
 decide> The unconnected minima in the chain and their distances are:
    16        4.73     9    15       11.65     1 
 

 tryconnect> Interpolation for minima 9_U and 16_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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -527.6451735     RMS=.2851971461     images=  15
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      9    16 dist=   5.430     Attempts, images and iterations=     1    12   420
 lbfgs> Final DNEB force constant      43.21942375    
 Double-ended search iterations= 420 RMS= 0.1886 Dev= 5.47% S= 5.79 time= 10.47
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.72

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     644 steps. Energy=    -533.1606391       time=       1.83
 Minus side of path:                     629 steps. Energy=    -533.8805445       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1606391  7.9088         -525.2518737  8.6287         -533.8805445   5.383   4.731  20.931   5.112
        Known (#9)                                              Known (#16)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 15_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -499.2508192     RMS=9.676015977     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      1    15 dist=   21.38     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0122 Dev= 5.09% S= 13.70 time= 38.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.50

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     562 steps. Energy=    -528.4369367       time=       1.36
 Minus side of path:                     720 steps. Energy=    -532.9220231       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4369367 0.28267E-01     -528.4086699  4.5134         -532.9220231  12.604  11.826   3.787  28.254
        Known (#1)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  20     -528.4369367 0.28267E-01    -528.4086699  4.5134        -532.9220231  12.604  11.826   3.787  28.254
   3     -532.9220231  6.0236        -526.8984162  6.1566        -533.0549670  21.026  10.431  15.158   7.059
  11     -533.0549670 0.13217        -532.9227938 0.20881        -533.1316007   3.889   3.683  11.510   9.296
  15     -533.1316007  3.0977        -530.0339470  4.4461        -534.4800815  12.497   9.018  17.209   6.218
   4     -534.4800815  4.0607        -530.4193609  2.7413        -533.1606391  25.487  12.800   2.751  38.891
  19     -533.1606391  7.9088        -525.2518737  8.6287        -533.8805445   5.383   4.731  20.931   5.112
   8     -533.8805445 0.74883E-01    -533.8056619 0.32140        -534.1270668   5.078   4.909   2.045  52.315

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

 Elapsed time=                               278.16
 OPTIM> # of energy calls=                         38 time=           0.08 %=  0.0
 OPTIM> # of energy+gradient calls=             77694 time=         156.73 %= 56.3
 OPTIM> # of energy+gradient+Hessian calls=      1082 time=          61.84 %= 22.2
