
 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 22:12:08
  [-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=    -526.8295563     RMS force=    0.9646594325E-06
 OPTIM> Final energy  =    -534.8689755     RMS force=    0.8654188781E-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      29.44728679    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     13294.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.66     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=    32
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    204 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    229 steps, energy/image=    -511.7913009     RMS=2.625763391     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   29.52     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.3284 Dev= 4.51% S= 32.08 time= 4.73
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.70

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     614 steps. Energy=    -530.0457696       time=       1.67
 Minus side of path:                     610 steps. Energy=    -531.5852213       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0457696  2.1603         -527.8854853  3.6997         -531.5852213   7.023   6.350   9.632  11.109
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    10   15 from     0.91090E-01 to     0.99194E-01 ref=     2.6461    
 checkperc> Increasing con cutoff atoms    13   22 from     0.10066E-01 to     0.10336E-01 ref=     2.1481    
 checkperc> Increasing con cutoff atoms    14   15 from     0.94683E-03 to     0.95481E-03 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    17   22 from     0.11683     to     0.13167     ref=     3.0869    
 checkperc> Increasing con cutoff atoms    28   32 from     0.13108E-01 to     0.14248E-01 ref=     2.4133    
 checkperc> Increasing con cutoff atoms    31   32 from     0.12875E-02 to     0.17153E-02 ref=     1.2256    
 checkperc> Increasing con cutoff atoms    76   80 from     0.18096E-01 to     0.20114E-01 ref=     2.4124    
 checkperc> Increasing con cutoff atoms    79   80 from     0.23204E-02 to     0.30284E-02 ref=     1.2258    
 checkperc> Increasing con cutoff atoms    79   81 from     0.24114E-02 to     0.27555E-02 ref=     1.3220    
 checkperc> Increasing con cutoff atoms    10   15 from     0.99194E-01 to     0.12212     ref=     2.6461    
 checkperc> Increasing con cutoff atoms    10   16 from     0.11006     to     0.12179     ref=     2.6973    
 checkperc> Increasing con cutoff atoms    13   22 from     0.10336E-01 to     0.10437E-01 ref=     2.1481    
 checkperc> Increasing con cutoff atoms    14   15 from     0.95481E-03 to     0.10505E-02 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    15   22 from     0.14228E-01 to     0.22347E-01 ref=     3.4951    
 checkperc> Increasing con cutoff atoms    16   22 from     0.84895E-01 to     0.95027E-01 ref=     2.8110    
 checkperc> Increasing con cutoff atoms    17   20 from     0.11314E-01 to     0.14370E-01 ref=     2.0132    
 checkperc> Increasing con cutoff atoms    17   22 from     0.13167     to     0.16076     ref=     3.0869    
 checkperc> Increasing con cutoff atoms    18   20 from     0.21232E-01 to     0.25399E-01 ref=     2.4244    
 checkperc> Increasing con cutoff atoms    20   21 from     0.84926E-02 to     0.88143E-02 ref=     1.7600    
 checkperc> Increasing con cutoff atoms    62   66 from     0.12858E-01 to     0.13866E-01 ref=     2.4238    
 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=     9605.5    
 decide> The unconnected minima in the chain and their distances are:
     2       18.12     4     3       15.35     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    33
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    138 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    163 steps, energy/image=    -517.8529278     RMS=1.085317047     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   22.37     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.3314 Dev= 1.84% S= 20.47 time= 2.68
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         50
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=  11.21

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     636 steps. Energy=    -532.3406329       time=       1.81
 Minus side of path:                     582 steps. Energy=    -529.3365875       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329  3.4953         -528.8452963 0.49129         -529.3365875   7.783   6.212  13.453   7.953
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    81   83 from     0.37291E-02 to     0.37665E-02 ref=     1.0105    
 checkperc> Increasing con cutoff atoms    94  103 from     0.21979E-02 to     0.22222E-02 ref=     2.4383    
 checkperc> Increasing con cutoff atoms    94  104 from     0.27168E-02 to     0.27301E-02 ref=     3.4194    
 checkperc> Increasing con cutoff atoms    24   27 from     0.19883E-01 to     0.20114E-01 ref=     2.0781    
 checkperc> Increasing con cutoff atoms    25   27 from     0.11923     to     0.12709     ref=     2.8684    
 checkperc> Increasing con cutoff atoms    26   40 from     0.20009E-01 to     0.46179E-01 ref=     3.8810    
 checkperc> Increasing con cutoff atoms    26   41 from     0.92932E-01 to     0.25542     ref=     4.2133    
 checkperc> Increasing con cutoff atoms    28   31 from     0.40973E-02 to     0.46176E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    28   32 from     0.14248E-01 to     0.16184E-01 ref=     2.4133    
 checkperc> Increasing con cutoff atoms    31   32 from     0.17153E-02 to     0.20883E-02 ref=     1.2256    
 checkperc> Increasing con cutoff atoms    36   40 from     0.17967E-01 to     0.26730E-01 ref=     2.4940    
 checkperc> Increasing con cutoff atoms    38   41 from     0.17395E-01 to     0.30067E-01 ref=     2.1013    
 checkperc> Increasing con cutoff atoms    40   44 from     0.16685E-01 to     0.19633E-01 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    45   48 from     0.33066E-02 to     0.38397E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    45   50 from     0.11412E-01 to     0.26644E-01 ref=     2.4588    
 checkperc> Increasing con cutoff atoms    45   51 from     0.39300E-01 to     0.70679E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    45   52 from     0.87499E-02 to     0.18283E-01 ref=     3.3785    
 checkperc> Increasing con cutoff atoms    48   50 from     0.24945E-02 to     0.33174E-02 ref=     1.3180    
 checkperc> Increasing con cutoff atoms    48   51 from     0.15637E-01 to     0.19176E-01 ref=     2.0285    
 checkperc> Increasing con cutoff atoms    49   50 from     0.57558E-02 to     0.83444E-02 ref=     2.1924    
 checkperc> Increasing con cutoff atoms    49   52 from     0.18483E-01 to     0.25990E-01 ref=     2.4014    
 checkperc> Increasing con cutoff atoms    51   52 from     0.78810E-02 to     0.11854E-01 ref=     1.7616    
 checkperc> Increasing con cutoff atoms    78   79 from     0.14428E-01 to     0.14521E-01 ref=     2.1424    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     627 steps. Energy=    -533.1495783       time=       1.84
 Minus side of path:                     633 steps. Energy=    -531.5852213       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1495783  3.8475         -529.3020513  2.2832         -531.5852213   7.869   7.350   7.176  14.910
        *NEW* (Placed in 7)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    10   15 from     0.12212     to     0.12536     ref=     2.6461    
 checkperc> Increasing con cutoff atoms    10   16 from     0.12179     to     0.12558     ref=     2.6973    
 checkperc> Increasing con cutoff atoms    13   22 from     0.10437E-01 to     0.10484E-01 ref=     2.1481    
 checkperc> Increasing con cutoff atoms    14   15 from     0.10505E-02 to     0.10527E-02 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    15   22 from     0.22347E-01 to     0.23266E-01 ref=     3.4951    
 checkperc> Increasing con cutoff atoms    16   22 from     0.95027E-01 to     0.98139E-01 ref=     2.8110    
 checkperc> Increasing con cutoff atoms    17   22 from     0.16076     to     0.17085     ref=     3.0869    
 checkperc> Increasing con cutoff atoms    70   73 from     0.17256E-01 to     0.17591E-01 ref=     2.0280    
 checkperc> Increasing con cutoff atoms    96   97 from     0.17270E-02 to     0.17343E-02 ref=     1.0797    
 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=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -465.4245673     RMS=18.53622705     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   21.30     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 2.5991 Dev= 1.89% S= 16.80 time= 2.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.66

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     743 steps. Energy=    -530.0457696       time=       1.87
 Minus side of path:                     645 steps. Energy=    -527.0205591       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0457696  4.4601         -525.5856958  1.4349         -527.0205591  18.140  14.666   2.825  37.882
        Known (#3)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    14   22 from     0.19199E-01 to     0.22695E-01 ref=     2.5609    
 checkperc> Increasing con cutoff atoms    28   30 from     0.13205E-02 to     0.13261E-02 ref=     1.0901    
 checkperc> Increasing con cutoff atoms    37   40 from     0.36912E-01 to     0.37676E-01 ref=     2.8261    
 checkperc> Increasing con cutoff atoms    40   58 from     0.13992     to     0.14779     ref=     4.1778    
 checkperc> Increasing con cutoff atoms    48   49 from     0.17569E-02 to     0.17812E-02 ref=     1.2265    
 checkperc> Increasing con cutoff atoms    53   56 from     0.19300E-01 to     0.20352E-01 ref=     2.0225    
 checkperc> Increasing con cutoff atoms    54   57 from     0.53273E-01 to     0.70898E-01 ref=     2.8309    
 checkperc> Increasing con cutoff atoms    59   60 from     0.20243E-02 to     0.22211E-02 ref=     1.0897    
 checkperc> Increasing con cutoff atoms    61   62 from     0.22130E-01 to     0.26889E-01 ref=     2.1479    
 checkperc> Increasing con cutoff atoms    88   98 from     0.94150E-01 to     0.94443E-01 ref=     5.2082    
 checkperc> Increasing con cutoff atoms    88   99 from     0.10742     to     0.10780     ref=     6.5291    
 checkperc> Increasing con cutoff atoms    88  100 from     0.14449     to     0.14846     ref=     6.9537    
 checkperc> Increasing con cutoff atoms    91   92 from     0.80775E-02 to     0.82677E-02 ref=     1.7513    
 checkperc> Increasing con cutoff atoms    93   94 from     0.13111E-02 to     0.13720E-02 ref=     1.4096    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     4147.1    
 decide> The unconnected minima in the chain and their distances are:
     2        5.74     5     6       15.67     7     8        4.62     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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -525.8367436     RMS=.3752116875     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   8.092     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4908 Dev= 1.52% S= 7.26 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.53

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     648 steps. Energy=    -534.8689755       time=       1.61
 Minus side of path:                     618 steps. Energy=    -532.3406329       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8689755  6.9264         -527.9425315  4.3981         -532.3406329   7.475   5.750  28.409   3.766
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 6_F 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=    36
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    111 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    136 steps, energy/image=    -520.5964778     RMS=.9808704793     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   19.97     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.5356 Dev= 2.95% S= 16.32 time= 1.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.46
 isnewts> transition state is the same as number        2 energy=     -528.8452962854
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     644 steps. Energy=    -532.3406329       time=       1.57
 Minus side of path:                     613 steps. Energy=    -529.3365875       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329  3.4953         -528.8452963 0.49129         -529.3365875   7.788   6.218  13.166   8.127
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 1_S 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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -521.3504217     RMS=.1462670887     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   4.977     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.1278 Dev= 1.02% S= 4.76 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.50

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     651 steps. Energy=    -527.0205591       time=       1.59
 Minus side of path:                     610 steps. Energy=    -526.8295563       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.0205591 0.21035         -526.8102080 0.19348E-01     -526.8295563   5.206   4.621  21.451   4.988
        Known (#8)                                              Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     4142.0    
 decide> The unconnected minima in the chain and their distances are:
     6       16.04     4 
 

 tryconnect> Interpolation for minima 4_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     74 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     99 steps, energy/image=    -396.4524787     RMS=47.05518751     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   23.98     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 245 RMS= 0.2228 Dev= 1.20% S= 17.14 time= 3.49
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.31
 isnewts> transition state is the same as number        3 energy=     -529.3020512974
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     630 steps. Energy=    -533.1495783       time=       1.53
 Minus side of path:                     611 steps. Energy=    -531.5852213       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1495783  3.8475         -529.3020513  2.2832         -531.5852213   7.869   7.350   7.187  14.887
        Known (#7)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4231.5    
 decide> The unconnected minima in the chain and their distances are:
     6       16.16     3 
 

 tryconnect> Interpolation for minima 3_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    104 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    129 steps, energy/image=    -515.5652873     RMS=1.149559368     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   20.43     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.1761 Dev= 2.41% S= 17.48 time= 2.57
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.18

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     613 steps. Energy=    -531.5626661       time=       1.48
 Minus side of path:                     624 steps. Energy=    -533.1495783       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5626661  1.9974         -529.5653055  3.5843         -533.1495783   6.717   6.140  10.668  10.030
        *NEW* (Placed in 9)                                     Known (#7)
 checkperc> Increasing con cutoff atoms    71   73 from     0.12734E-01 to     0.13410E-01 ref=     3.1378    
 checkperc> Increasing con cutoff atoms    96   97 from     0.17343E-02 to     0.17719E-02 ref=     1.0797    
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     4557.1    
 decide> The unconnected minima in the chain and their distances are:
     5       16.56     7 
 

 tryconnect> Interpolation for minima 5_F and 7_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    35
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     75 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    100 steps, energy/image=    -512.6372902     RMS=9.200623414     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   24.69     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 245 RMS= 0.1596 Dev= 0.98% S= 17.52 time= 3.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   8.67

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     621 steps. Energy=    -534.0557700       time=       1.53
 Minus side of path:                     606 steps. Energy=    -533.3568194       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0557700  1.0813         -532.9744711 0.38235         -533.3568194   8.290   6.946   8.700  12.299
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    10   16 from     0.12558     to     0.13117     ref=     2.6973    
 checkperc> Increasing con cutoff atoms    10   17 from     0.23519E-01 to     0.25648E-01 ref=     3.8324    
 checkperc> Increasing con cutoff atoms    13   15 from     0.77507E-01 to     0.80093E-01 ref=     2.4849    
 checkperc> Increasing con cutoff atoms    13   17 from     0.98765E-01 to     0.12199     ref=     2.7978    
 checkperc> Increasing con cutoff atoms    13   27 from     0.11199     to     0.11869     ref=     4.4245    
 checkperc> Increasing con cutoff atoms    14   20 from     0.98232E-02 to     0.10026E-01 ref=     3.3718    
 checkperc> Increasing con cutoff atoms    20   21 from     0.88143E-02 to     0.92549E-02 ref=     1.7600    
 checkperc> Increasing con cutoff atoms    36   39 from     0.92822E-02 to     0.97921E-02 ref=     2.0224    
 checkperc> Increasing con cutoff atoms    62   66 from     0.13866E-01 to     0.14596E-01 ref=     2.4238    
 checkperc> Increasing con cutoff atoms    14   18 from     0.19565E-01 to     0.22195E-01 ref=     2.4111    
 checkperc> Increasing con cutoff atoms    14   19 from     0.10307E-01 to     0.10680E-01 ref=     2.4431    
 checkperc> Increasing con cutoff atoms    17   18 from     0.17906E-02 to     0.22739E-02 ref=     1.2254    
 checkperc> Increasing con cutoff atoms    19   20 from     0.38602E-02 to     0.43745E-02 ref=     1.0123    
 checkperc> Increasing con cutoff atoms    24   40 from     0.81171E-01 to     0.88346E-01 ref=     4.2620    
 checkperc> Increasing con cutoff atoms    26   39 from     0.36334E-01 to     0.38493E-01 ref=     2.5981    
 checkperc> Increasing con cutoff atoms    36   39 from     0.97921E-02 to     0.10495E-01 ref=     2.0224    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     4587.9    
 decide> The unconnected minima in the chain and their distances are:
     6       16.60     9 
 

 tryconnect> Interpolation for minima 6_F and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    31
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    105 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    130 steps, energy/image=    -517.4545585     RMS=4.594054489     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      6     9 dist=   19.48     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.1937 Dev= 0.89% S= 17.59 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.94

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     659 steps. Energy=    -533.3568194       time=       1.75
 Minus side of path:                     635 steps. Energy=    -532.1980829       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3568194  3.5744         -529.7823757  2.4157         -532.1980829   8.371   6.897  10.025  10.673
        Known (#11)                                             *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    12   17 from     0.28060E-01 to     0.28310E-01 ref=     2.5743    
 checkperc> Increasing con cutoff atoms    24   40 from     0.88346E-01 to     0.89672E-01 ref=     4.2620    
 checkperc> Increasing con cutoff atoms    37   38 from     0.80380E-02 to     0.81660E-02 ref=     2.2437    
 checkperc> Increasing con cutoff atoms    42   46 from     0.18064E-01 to     0.18209E-01 ref=     2.1640    
 checkperc> Increasing con cutoff atoms    57   73 from     0.68510E-01 to     0.69063E-01 ref=     2.6001    
 checkperc> Increasing con cutoff atoms    59   64 from     0.14687E-01 to     0.14751E-01 ref=     2.1617    
 checkperc> Increasing con cutoff atoms    59   70 from     0.47537E-01 to     0.57854E-01 ref=     2.5469    
 checkperc> Increasing con cutoff atoms    60   62 from     0.15476E-01 to     0.18837E-01 ref=     2.1518    
 checkperc> Increasing con cutoff atoms    76   77 from     0.13411E-02 to     0.16703E-02 ref=     1.0901    
 checkperc> Increasing con cutoff atoms    76   83 from     0.18177E-01 to     0.18833E-01 ref=     3.3864    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4675.2    
 decide> The unconnected minima in the chain and their distances are:
     5       16.70     4 
 

 tryconnect> Interpolation for minima 4_S and 5_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=    34
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     75 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    100 steps, energy/image=    -456.3777772     RMS=35.13096780     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   23.49     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.2287 Dev= 1.94% S= 18.59 time= 3.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.91
 isnewts> transition state is the same as number        3 energy=     -529.3020512974
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     5007.7    
 decide> The unconnected minima in the chain and their distances are:
     5       17.09     3 
 

 tryconnect> Interpolation for minima 3_S and 5_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=    35
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     94 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    119 steps, energy/image=    -426.2157279     RMS=39.21501665     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   25.05     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.2419 Dev= 3.91% S= 20.83 time= 3.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.54
 isnewts> transition state is the same as number        9 energy=     -529.5653055086
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     616 steps. Energy=    -531.5626661       time=       1.81
 Minus side of path:                     631 steps. Energy=    -533.1495783       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5626661  1.9974         -529.5653055  3.5843         -533.1495783   6.717   6.140  10.654  10.044
        Known (#9)                                              Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     5525.2    
 decide> The unconnected minima in the chain and their distances are:
     5       17.66     9 
 

 tryconnect> Interpolation for minima 5_F and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    31
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     96 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    121 steps, energy/image=    -483.2976949     RMS=16.20774967     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   24.34     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 0.1919 Dev= 2.91% S= 19.56 time= 3.65
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.43
 isnewts> transition state is the same as number        9 energy=     -529.5653055082
 tryconnect> Will not repeat search for TS      1 same as TS      9
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     5631.3    
 decide> The unconnected minima in the chain and their distances are:
     5       17.07    10    10        8.64     7 
 

 tryconnect> Interpolation for minima 5_F and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    36
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     91 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    116 steps, energy/image=    -466.1220485     RMS=22.11441782     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      5    10 dist=   23.42     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 245 RMS= 0.1020 Dev= 1.43% S= 18.12 time= 3.58
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.89

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     608 steps. Energy=    -532.3406329       time=       1.51
 Minus side of path:                     562 steps. Energy=    -532.1398204       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3406329 0.31178         -532.0288565 0.11096         -532.1398204   7.719   7.416   4.915  21.769
        Known (#5)                                              *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    17   20 from     0.14370E-01 to     0.14669E-01 ref=     2.0132    
 checkperc> Increasing con cutoff atoms    18   20 from     0.25399E-01 to     0.27659E-01 ref=     2.4244    
 checkperc> Increasing con cutoff atoms    59   63 from     0.12798E-01 to     0.13006E-01 ref=     2.1630    
 checkperc> Increasing con cutoff atoms    78   79 from     0.14521E-01 to     0.15661E-01 ref=     2.1424    
 checkperc> Increasing con cutoff atoms    94  103 from     0.22222E-02 to     0.23425E-02 ref=     2.4383    
 checkperc> Increasing con cutoff atoms    94  104 from     0.27301E-02 to     0.30713E-02 ref=     3.4194    
 checkperc> Increasing con cutoff atoms    96  103 from     0.35471E-02 to     0.38022E-02 ref=     2.8183    
 checkperc> Increasing con cutoff atoms    96  104 from     0.34849E-02 to     0.37200E-02 ref=     3.9011    
 Unconnected minimum 13 found its way to F set.

 tryconnect> Interpolation for minima 7_S and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -488.7159417     RMS=6.956451550     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   15.26     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 2.3841 Dev= 0.85% S= 9.23 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  13.11

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     632 steps. Energy=    -536.2359429       time=       1.65
 Minus side of path:                     558 steps. Energy=    -534.1172894       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2359429  2.1292         -534.1067430 0.10546E-01     -534.1172894  13.488  13.136   2.754  38.856
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    14   20 from     0.10026E-01 to     0.10433E-01 ref=     3.3718    
 checkperc> Increasing con cutoff atoms    20   21 from     0.92549E-02 to     0.92971E-02 ref=     1.7600    
 checkperc> Increasing con cutoff atoms    62   66 from     0.14596E-01 to     0.14792E-01 ref=     2.4238    
 checkperc> Increasing con cutoff atoms    56   58 from     0.11140     to     0.11159     ref=     2.8935    
 checkperc> Increasing con cutoff atoms    57   74 from     0.33785E-01 to     0.38554E-01 ref=     3.8641    
 checkperc> Increasing con cutoff atoms    59   63 from     0.13006E-01 to     0.13903E-01 ref=     2.1630    
 checkperc> Increasing con cutoff atoms    94  103 from     0.23425E-02 to     0.24011E-02 ref=     2.4383    
 checkperc> Increasing con cutoff atoms    94  104 from     0.30713E-02 to     0.31183E-02 ref=     3.4194    
 checkperc> Increasing con cutoff atoms    96  103 from     0.38022E-02 to     0.39015E-02 ref=     2.8183    
 checkperc> Increasing con cutoff atoms    96  104 from     0.37200E-02 to     0.38562E-02 ref=     3.9011    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     1330.2    
 decide> The unconnected minima in the chain and their distances are:
    13        5.81    15    14        5.66    10    12        9.82     9 
 

 tryconnect> Interpolation for minima 13_F 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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     78 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    103 steps, energy/image=    -524.1850712     RMS=.7135050043     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     13    15 dist=   8.112     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.8727 Dev= 4.06% S= 7.52 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.96

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     636 steps. Energy=    -534.1172894       time=       1.65
 Minus side of path:                     594 steps. Energy=    -532.1398204       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1172894  6.4144         -527.7028777  4.4369         -532.1398204   7.576   5.821  28.642   3.736
        Known (#15)                                             Known (#13)
 Unconnected minimum 15 found its way to F set.

 tryconnect> Interpolation for minima 10_U and 14_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     57 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -526.6310363     RMS=1.283888852     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     10    14 dist=   8.338     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.3968 Dev= 1.77% S= 7.21 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.08

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     628 steps. Energy=    -534.0557700       time=       1.79
 Minus side of path:                     604 steps. Energy=    -532.1309533       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0557700  2.8081         -531.2476465 0.88331         -532.1309533   6.915   5.799  14.288   7.489
        Known (#10)                                             *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms    10   17 from     0.25648E-01 to     0.25682E-01 ref=     3.8324    
 checkperc> Increasing con cutoff atoms    39   40 from     0.14658E-01 to     0.17391E-01 ref=     2.1358    
 checkperc> Increasing con cutoff atoms    40   44 from     0.19633E-01 to     0.24092E-01 ref=     2.1605    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 9_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=    80
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -427.4521411     RMS=18.27827367     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      9    12 dist=   16.22     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.2115 Dev= 1.84% S= 10.30 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   8.87

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     653 steps. Energy=    -534.4220431       time=       1.92
 Minus side of path:                     655 steps. Energy=    -532.1980829       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4220431  2.9013         -531.5207280 0.67735         -532.1980829  12.845   5.905  26.392   4.054
        *NEW* (Placed in 17)                                    Known (#12)
 checkperc> Increasing con cutoff atoms    12   17 from     0.28310E-01 to     0.29364E-01 ref=     2.5743    
 checkperc> Increasing con cutoff atoms    24   40 from     0.89672E-01 to     0.10252     ref=     4.2620    
 checkperc> Increasing con cutoff atoms    26   37 from     0.11523E-01 to     0.11923E-01 ref=     2.4103    
 checkperc> Increasing con cutoff atoms    26   39 from     0.38493E-01 to     0.40410E-01 ref=     2.5981    
 checkperc> Increasing con cutoff atoms    37   38 from     0.81660E-02 to     0.83337E-02 ref=     2.2437    
 checkperc> Increasing con cutoff atoms    60   62 from     0.18837E-01 to     0.19003E-01 ref=     2.1518    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     982.94    
 decide> The unconnected minima in the chain and their distances are:
    14        5.66    10    16        8.51     7 
 

 tryconnect> Interpolation for minima 10_U and 14_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     68 fraction=    0.990000 images=    13 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -528.2361636     RMS=.4026239528     images=  12
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     10    14 dist=   8.930     Attempts, images and iterations=     1    20   700
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 700 RMS= 0.0762 Dev= 6.68% S= 10.61 time= 29.33
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.17
 isnewts> transition state is the same as number       16 energy=     -531.2476464586
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     623 steps. Energy=    -534.0557700       time=       1.85
 Minus side of path:                     633 steps. Energy=    -532.1309533       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0557700  2.8081         -531.2476465 0.88331         -532.1309533   6.919   5.801  14.073   7.603
        Known (#10)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 7_S and 16_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=    87
 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=    -513.9687445     RMS=7.565756002     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      7    16 dist=   15.79     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 1.7623 Dev= 0.70% S= 9.26 time= 1.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.12
 isnewts> transition state is the same as number       16 energy=     -531.2476464587
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1259.2    
 decide> The unconnected minima in the chain and their distances are:
    14       10.78     7 
 

 tryconnect> Interpolation for minima 7_S and 14_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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     73 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     98 steps, energy/image=    -524.4832029     RMS=2.214382964     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      7    14 dist=   13.09     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 3.5898 Dev= 1.23% S= 12.95 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        186
 DNEB run yielded 1 true transition state(s) time=  17.33

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     595 steps. Energy=    -534.0557700       time=       1.48
 Minus side of path:                     548 steps. Energy=    -532.7282577       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0557700  1.3282         -532.7275844 0.67330E-03     -532.7282577   4.896   4.859   8.643  12.380
        Known (#10)                                             *NEW* (Placed in 18)
 checkperc> Increasing con cutoff atoms    14   20 from     0.10433E-01 to     0.10753E-01 ref=     3.3718    
 checkperc> Increasing con cutoff atoms    24   40 from     0.10252     to     0.11859     ref=     4.2620    
 checkperc> Increasing con cutoff atoms    28   31 from     0.46176E-02 to     0.47203E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    28   32 from     0.16184E-01 to     0.18197E-01 ref=     2.4133    
 checkperc> Increasing con cutoff atoms    31   32 from     0.20883E-02 to     0.22145E-02 ref=     1.2256    
 checkperc> Increasing con cutoff atoms    32   34 from     0.12825E-01 to     0.13198E-01 ref=     2.4367    
 checkperc> Increasing con cutoff atoms    42   46 from     0.18209E-01 to     0.22175E-01 ref=     2.1640    
 checkperc> Increasing con cutoff atoms    43   44 from     0.11179E-01 to     0.12509E-01 ref=     1.7567    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     783.77    
 decide> The unconnected minima in the chain and their distances are:
    14        7.89    16    18        6.62     7 
 

 tryconnect> Interpolation for minima 14_F and 16_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     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -526.0529755     RMS=1.738774942     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     14    16 dist=   9.396     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3384 Dev= 2.28% S= 8.39 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        168
 DNEB run yielded 1 true transition state(s) time=  19.98

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     646 steps. Energy=    -536.2359429       time=       1.63
 Minus side of path:                     656 steps. Energy=    -535.3942564       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2359429  3.0515         -533.1844076  2.2098         -535.3942564  11.685   7.790  16.635   6.432
        Known (#14)                                             *NEW* (Placed in 19)
 checkperc> Increasing con cutoff atoms    10   16 from     0.13117     to     0.13214     ref=     2.6973    
 checkperc> Increasing con cutoff atoms    13   15 from     0.80093E-01 to     0.81198E-01 ref=     2.4849    
 checkperc> Increasing con cutoff atoms    20   21 from     0.92971E-02 to     0.95619E-02 ref=     1.7600    
 checkperc> Increasing con cutoff atoms    40   41 from     0.15656E-02 to     0.20526E-02 ref=     1.0922    
 checkperc> Increasing con cutoff atoms    46   47 from     0.94403E-02 to     0.10588E-01 ref=     1.7558    
 Unconnected minimum 19 found its way to F set.

 tryconnect> Interpolation for minima 7_S and 18_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=    93
 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=    -523.5858963     RMS=3.351766247     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima      7    18 dist=   13.87     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.3941 Dev= 0.54% S= 6.82 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.64

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     634 steps. Energy=    -533.1495783       time=       1.61
 Minus side of path:                     637 steps. Energy=    -532.7282577       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1495783 0.75620         -532.3933819 0.33488         -532.7282577   7.758   6.619   4.023  26.600
        Known (#7)                                              Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 19 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     309.40    
 decide> The unconnected minima in the chain and their distances are:
    19        6.76    10 
 

 tryconnect> Interpolation for minima 10_S and 19_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=   100
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     79 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    104 steps, energy/image=    -527.0205658     RMS=.5106551579     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     10    19 dist=   9.591     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 2.2699 Dev= 1.76% S= 8.52 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.69
 isnewts> transition state is the same as number       16 energy=     -531.2476464587
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 19 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     424.71    
 decide> The unconnected minima in the chain and their distances are:
    19        7.51    16 
 

 tryconnect> Interpolation for minima 16_S and 19_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=   101
 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=    -527.2021234     RMS=1.073952439     images=   3
 intlbfgs> First  minimum number     16
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     16    19 dist=   8.367     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5028 Dev= 1.19% S= 7.82 time= 0.30
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.89
 isnewts> transition state is the same as number       20 energy=     -533.1844076443
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     661 steps. Energy=    -535.3942564       time=       1.73
 Minus side of path:                     644 steps. Energy=    -536.2359429       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3942564  2.2098         -533.1844076  3.0515         -536.2359429  11.685   7.792  16.650   6.427
        Known (#19)                                             Known (#14)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     488.46    
 decide> The unconnected minima in the chain and their distances are:
    19        7.87    18 
 

 tryconnect> Interpolation for minima 18_S and 19_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     77 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    102 steps, energy/image=    -525.8577287     RMS=.7828977508     images=   3
 intlbfgs> First  minimum number     18
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     18    19 dist=   11.87     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.3493 Dev= 1.25% S= 9.01 time= 0.65
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.65
 isnewts> transition state is the same as number       16 energy=     -531.2476464587
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     500.32    
 decide> The unconnected minima in the chain and their distances are:
    14        7.93    18 
 

 tryconnect> Interpolation for minima 14_F and 18_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     58 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     83 steps, energy/image=    -526.6481807     RMS=1.559698789     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     14    18 dist=   9.808     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4002 Dev= 0.46% S= 8.94 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.45
 isnewts> transition state is the same as number       16 energy=     -531.2476464586
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     618.80    
 decide> The unconnected minima in the chain and their distances are:
    19        6.76    10 
 

 tryconnect> Interpolation for minima 10_S and 19_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=   100
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     91 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    116 steps, energy/image=    -527.9884957     RMS=.7828612375     images=  15
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     10    19 dist=   11.71     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0656 Dev= 5.08% S= 15.24 time= 37.62
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.36
 isnewts> transition state is the same as number       16 energy=     -531.2476464586
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     744.65    
 decide> The unconnected minima in the chain and their distances are:
    14        9.05    11 
 

 tryconnect> Interpolation for minima 11_S and 14_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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     72 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     97 steps, energy/image=    -525.3174459     RMS=.5791298676     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     11    14 dist=   10.77     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3433 Dev= 0.35% S= 10.36 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.16
 isnewts> transition state is the same as number       16 energy=     -531.2476464585
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     783.79    
 decide> The unconnected minima in the chain and their distances are:
    14        9.21    17 
 

 tryconnect> Interpolation for minima 14_F and 17_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -522.5063697     RMS=6.473209837     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     14    17 dist=   16.97     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.1278 Dev= 0.91% S= 9.79 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.22

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     624 steps. Energy=    -534.4220431       time=       1.53
 Minus side of path:                     633 steps. Energy=    -535.5346449       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4220431  2.3371         -532.0849914  3.4497         -535.5346449   8.018   6.866  10.367  10.321
        Known (#17)                                             *NEW* (Placed in 20)
 checkperc> Increasing con cutoff atoms    14   18 from     0.22195E-01 to     0.23097E-01 ref=     2.4111    
 checkperc> Increasing con cutoff atoms    19   20 from     0.43745E-02 to     0.46916E-02 ref=     1.0123    
 checkperc> Increasing con cutoff atoms    23   26 from     0.42667E-01 to     0.43958E-01 ref=     2.8275    
 checkperc> Increasing con cutoff atoms    26   39 from     0.40410E-01 to     0.41171E-01 ref=     2.5981    
 checkperc> Increasing con cutoff atoms    37   38 from     0.83337E-02 to     0.83650E-02 ref=     2.2437    
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 20 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     272.33    
 decide> The unconnected minima in the chain and their distances are:
    14        6.48    20 
 

 tryconnect> Interpolation for minima 14_F and 20_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    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=    -529.6040994     RMS=.3730575159     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     14    20 dist=   13.70     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.1448 Dev= 0.87% S= 6.58 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.61

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     598 steps. Energy=    -536.2359429       time=       1.43
 Minus side of path:                     607 steps. Energy=    -535.5346449       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2359429 0.93321         -535.3027293 0.23192         -535.5346449   7.222   6.476   8.592  12.453
        Known (#14)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -526.8295563 0.19348E-01    -526.8102080 0.21035        -527.0205591   5.206   4.621  21.451   4.988
   4     -527.0205591  1.4349        -525.5856958  4.4601        -530.0457696  18.140  14.666   2.825  37.882
   1     -530.0457696  2.1603        -527.8854853  3.6997        -531.5852213   7.023   6.350   9.632  11.109
   3     -531.5852213  2.2832        -529.3020513  3.8475        -533.1495783   7.869   7.350   7.176  14.910
  21     -533.1495783 0.75620        -532.3933819 0.33488        -532.7282577   7.758   6.619   4.023  26.600
  19     -532.7282577 0.67330E-03    -532.7275844  1.3282        -534.0557700   4.896   4.859   8.643  12.380
  10     -534.0557700  1.0813        -532.9744711 0.38235        -533.3568194   8.290   6.946   8.700  12.299
  11     -533.3568194  3.5744        -529.7823757  2.4157        -532.1980829   8.371   6.897  10.025  10.673
  17     -532.1980829 0.67735        -531.5207280  2.9013        -534.4220431  12.845   5.905  26.392   4.054
  23     -534.4220431  2.3371        -532.0849914  3.4497        -535.5346449   8.018   6.866  10.367  10.321
  24     -535.5346449 0.23192        -535.3027293 0.93321        -536.2359429   7.222   6.476   8.592  12.453
  14     -536.2359429  2.1292        -534.1067430 0.10546E-01    -534.1172894  13.488  13.136   2.754  38.856
  15     -534.1172894  6.4144        -527.7028777  4.4369        -532.1398204   7.576   5.821  28.642   3.736
  13     -532.1398204 0.11096        -532.0288565 0.31178        -532.3406329   7.719   7.416   4.915  21.769
   5     -532.3406329  4.3981        -527.9425315  6.9264        -534.8689755   7.475   5.750  28.409   3.766

 Number of TS in the path       =     15
 Number of cycles               =     23

 Elapsed time=                               401.34
 OPTIM> # of energy calls=                         62 time=           0.13 %=  0.0
 OPTIM> # of energy+gradient calls=            112773 time=         226.82 %= 56.5
 OPTIM> # of energy+gradient+Hessian calls=      1618 time=          91.98 %= 22.9
