
 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 22:17:44
  [-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=    -532.3926357     RMS force=    0.8364403711E-06
 OPTIM> Final energy  =    -536.6920311     RMS force=    0.9806030296E-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      61.27095537    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     39472.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.99     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=    11
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    333 fraction=    0.990000 images=     6 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    358 steps, energy/image=    -489.9072909     RMS=1.865302700     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   44.29     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 455 RMS= 0.2033 Dev= 5.92% S= 61.21 time= 12.00
 Following    4 images are candidates for TS:    1    4    8   10  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):        157
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):         81
 DNEB run yielded 4 true transition state(s) time=  34.70

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     650 steps. Energy=    -532.8436064       time=       1.58
 Minus side of path:                     734 steps. Energy=    -532.3926357       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8436064 0.92416         -531.9194439 0.47319         -532.3926357  10.197   7.130   6.474  16.527
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms     1    4 from     0.23974E-02 to     0.24016E-02 ref=     1.0104    
 checkperc> Increasing con cutoff atoms     3    6 from     0.36325E-02 to     0.36543E-02 ref=     2.9550    
 checkperc> Increasing con cutoff atoms    54   55 from     0.68829E-02 to     0.85336E-02 ref=     2.2448    
 checkperc> Increasing con cutoff atoms    57   61 from     0.20942E-01 to     0.24214E-01 ref=     2.1602    
 checkperc> Increasing con cutoff atoms    59   60 from     0.23989E-02 to     0.35040E-02 ref=     1.0898    
 checkperc> Increasing con cutoff atoms    60   61 from     0.10711E-01 to     0.17393E-01 ref=     1.7639    
 checkperc> Increasing con cutoff atoms    62   67 from     0.92511E-02 to     0.92814E-02 ref=     2.4533    
 checkperc> Increasing con cutoff atoms    62   68 from     0.69987E-02 to     0.74465E-02 ref=     3.3767    
 checkperc> Increasing con cutoff atoms    63   65 from     0.16564E-01 to     0.17605E-01 ref=     2.1474    
 checkperc> Increasing con cutoff atoms    72   84 from     0.52138E-01 to     0.57694E-01 ref=     2.5229    
 checkperc> Increasing con cutoff atoms    75   76 from     0.25183E-01 to     0.25378E-01 ref=     2.1321    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     942 steps. Energy=    -536.0179911       time=       2.48
 Minus side of path:                     721 steps. Energy=    -532.7719715       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0179911  3.5969         -532.4210711 0.35090         -532.7719715  35.075  33.011   1.996  53.613
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    27   28 from     0.21138E-01 to     0.21367E-01 ref=     2.1283    
 checkperc> Increasing con cutoff atoms     1    2 from     0.43022E-03 to     0.44069E-03 ref=     1.0082    
 checkperc> Increasing con cutoff atoms     1    4 from     0.24016E-02 to     0.24087E-02 ref=     1.0104    
 checkperc> Increasing con cutoff atoms     3    6 from     0.36543E-02 to     0.36964E-02 ref=     2.9550    
 checkperc> Increasing con cutoff atoms    41   53 from     0.22654E-01 to     0.23259E-01 ref=     2.1278    
 checkperc> Increasing con cutoff atoms    50   51 from     0.32105E-02 to     0.33893E-02 ref=     1.0116    
 checkperc> Increasing con cutoff atoms    53   57 from     0.20250E-01 to     0.25290E-01 ref=     2.4895    
 checkperc> Increasing con cutoff atoms    54   56 from     0.11645E-01 to     0.11757E-01 ref=     3.1370    
 checkperc> Increasing con cutoff atoms    57   64 from     0.12898     to     0.14598     ref=     2.8601    
 checkperc> Increasing con cutoff atoms    60   65 from     0.13127     to     0.13142     ref=     2.7950    
 checkperc> Increasing con cutoff atoms    62   67 from     0.92814E-02 to     0.96271E-02 ref=     2.4533    
 checkperc> Increasing con cutoff atoms    62   68 from     0.74465E-02 to     0.74605E-02 ref=     3.3767    
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.60577E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68312E-01 to     0.73277E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    90   98 from     0.82917E-02 to     0.92599E-02 ref=     4.3473    
 checkperc> Increasing con cutoff atoms    90   99 from     0.89925E-02 to     0.11302E-01 ref=     5.7088    
 checkperc> Increasing con cutoff atoms    93   98 from     0.44944E-02 to     0.65722E-02 ref=     2.8269    
 checkperc> Increasing con cutoff atoms    93   99 from     0.54756E-02 to     0.79761E-02 ref=     4.1883    
 checkperc> Increasing con cutoff atoms    94  103 from     0.22654E-02 to     0.29702E-02 ref=     2.4379    
 checkperc> Increasing con cutoff atoms    96  101 from     0.22102E-02 to     0.26942E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    97  101 from     0.48885E-02 to     0.53857E-02 ref=     3.4193    
 checkperc> Increasing con cutoff atoms    98   99 from     0.20677E-02 to     0.21128E-02 ref=     1.3623    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     680 steps. Energy=    -530.7742571       time=       1.67
 Minus side of path:                     839 steps. Energy=    -537.1222452       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7742571 0.34113         -530.4331266  6.6891         -537.1222452  37.015  36.064   2.572  41.602
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    62   67 from     0.96271E-02 to     0.10591E-01 ref=     2.4533    
 checkperc> Increasing con cutoff atoms    62   68 from     0.74605E-02 to     0.81354E-02 ref=     3.3767    
 checkperc> Increasing con cutoff atoms    62   69 from     0.20060E-01 to     0.21626E-01 ref=     2.6061    
 checkperc> Increasing con cutoff atoms    65   69 from     0.33526E-02 to     0.37361E-02 ref=     2.0270    
 checkperc> Increasing con cutoff atoms    30   31 from     0.12817E-01 to     0.13139E-01 ref=     2.1454    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     636 steps. Energy=    -537.1222452       time=       1.55
 Minus side of path:                     630 steps. Energy=    -536.8079886       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1222452 0.90686         -536.2153852 0.59260         -536.8079886  13.023  12.584   2.385  44.872
        Known (#7)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    30   31 from     0.13139E-01 to     0.13144E-01 ref=     2.1454    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     6317.0    
 decide> The unconnected minima in the chain and their distances are:
     2       14.46     8     6       14.77     3 
 

 tryconnect> Interpolation for minima 2_F 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=    66
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    197 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    222 steps, energy/image=    -501.4618098     RMS=3.230576143     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   23.85     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1544 Dev= 2.22% S= 21.93 time= 3.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.84

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     730 steps. Energy=    -537.1222452       time=       1.82
 Minus side of path:                     690 steps. Energy=    -536.3399650       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1222452  4.0634         -533.0588496  3.2811         -536.3399650  22.430  12.713  11.451   9.344
        Known (#7)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms     6    7 from     0.22957E-02 to     0.26763E-02 ref=     1.7714    
 checkperc> Increasing con cutoff atoms    11   12 from     0.98369E-02 to     0.11603E-01 ref=     2.1313    
 checkperc> Increasing con cutoff atoms    13   27 from     0.12124     to     0.16526     ref=     4.4140    
 checkperc> Increasing con cutoff atoms    18   21 from     0.59944E-02 to     0.66184E-02 ref=     3.1161    
 checkperc> Increasing con cutoff atoms    22   25 from     0.11276E-01 to     0.13673E-01 ref=     2.0193    
 checkperc> Increasing con cutoff atoms    23   26 from     0.48386E-01 to     0.62348E-01 ref=     2.8315    
 checkperc> Increasing con cutoff atoms    24   38 from     0.67922E-01 to     0.70570E-01 ref=     2.8435    
 checkperc> Increasing con cutoff atoms    24   40 from     0.69994E-01 to     0.89990E-01 ref=     4.2744    
 checkperc> Increasing con cutoff atoms    25   26 from     0.97329E-02 to     0.11682E-01 ref=     2.1357    
 checkperc> Increasing con cutoff atoms    25   27 from     0.13301     to     0.16410     ref=     2.8561    
 checkperc> Increasing con cutoff atoms    84   87 from     0.12454E-01 to     0.14079E-01 ref=     2.0108    
 checkperc> Increasing con cutoff atoms    85   86 from     0.15951E-01 to     0.17047E-01 ref=     2.2641    
 checkperc> Increasing con cutoff atoms    88   98 from     0.60577E-01 to     0.70805E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.73277E-01 to     0.79550E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    88  107 from     0.91406E-02 to     0.10128E-01 ref=     2.4050    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     82 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    107 steps, energy/image=    -513.9058975     RMS=1.705449365     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   18.51     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.1626 Dev= 1.67% S= 16.43 time= 1.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.21

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     631 steps. Energy=    -530.7742571       time=       1.52
 Minus side of path:                     627 steps. Energy=    -533.0576987       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7742571  2.8154         -527.9588505  5.0988         -533.0576987   9.675   7.954  16.113   6.641
        Known (#6)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    40   53 from     0.69885E-02 to     0.72158E-02 ref=     1.5448    
 checkperc> Increasing con cutoff atoms    54   55 from     0.85336E-02 to     0.86947E-02 ref=     2.2448    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2473.6    
 decide> The unconnected minima in the chain and their distances are:
     2        7.56     9    10       12.67     3 
 

 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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -505.4277162     RMS=17.39602510     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   14.39     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.6966 Dev= 1.40% S= 7.74 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.32

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     594 steps. Energy=    -536.6920311       time=       1.43
 Minus side of path:                     588 steps. Energy=    -536.6240380       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6920311 0.37594         -536.3160896 0.30795         -536.6240380   6.042   4.789   6.984  15.321
        Known (#2)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    13   26 from     0.56408E-01 to     0.58612E-01 ref=     3.9930    
 checkperc> Increasing con cutoff atoms    22   26 from     0.19868E-01 to     0.23473E-01 ref=     2.4910    
 checkperc> Increasing con cutoff atoms    23   26 from     0.62348E-01 to     0.68284E-01 ref=     2.8315    
 checkperc> Increasing con cutoff atoms    25   26 from     0.11682E-01 to     0.12317E-01 ref=     2.1357    
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 3_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=    67
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -504.7073461     RMS=16.32688691     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      3    10 dist=   18.59     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.3219 Dev= 2.54% S= 13.42 time= 1.77
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.81

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     621 steps. Energy=    -532.8436064       time=       1.50
 Minus side of path:                     637 steps. Energy=    -532.3729059       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8436064 0.52638         -532.3172275 0.55678E-01     -532.3729059  10.119   9.970   3.674  29.122
        Known (#3)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     206.32    
 decide> The unconnected minima in the chain and their distances are:
    11        4.16     9    10        5.12    12 
 

 tryconnect> Interpolation for minima 9_U and 11_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=   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=    -530.9385123     RMS=.1295175714     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      9    11 dist=   4.977     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0327 Dev= 0.42% S= 4.17 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.61

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     581 steps. Energy=    -536.6240380       time=       1.39
 Minus side of path:                     544 steps. Energy=    -536.3399650       time=       1.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6240380 0.29715         -536.3268852 0.13080E-01     -536.3399650   4.230   4.156   4.081  26.219
        Known (#11)                                             Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 10_F and 12_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=   102
 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=    -518.4245958     RMS=10.96485739     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     10    12 dist=   13.15     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 3.2597 Dev= 2.96% S= 5.87 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.48

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     648 steps. Energy=    -532.9114618       time=       1.57
 Minus side of path:                     640 steps. Energy=    -533.0424971       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9114618 0.98549         -531.9259710  1.1165         -533.0424971  12.326  11.280   3.601  29.712
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms   101  103 from     0.13540E-02 to     0.13721E-02 ref=     1.4091    
 checkperc> Increasing con cutoff atoms   101  104 from     0.46543E-02 to     0.52618E-02 ref=     2.1614    
 checkperc> Increasing con cutoff atoms    54   55 from     0.86947E-02 to     0.87309E-02 ref=     2.2448    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     199.24    
 decide> The unconnected minima in the chain and their distances are:
    10        2.58    14    14        5.66    12 
 

 tryconnect> Interpolation for minima 10_F and 14_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=   107
 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=    -527.7156477     RMS=.7160022565E-02 images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     10    14 dist=   2.655     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.0051 Dev= 0.15% S= 2.59 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.33

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     604 steps. Energy=    -533.0576987       time=       1.45
 Minus side of path:                     612 steps. Energy=    -533.0424971       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0576987 0.16940E-01     -533.0407589 0.17382E-02     -533.0424971   2.585   2.585   3.180  33.649
        Known (#10)                                             Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> Interpolation for minima 12_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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     32 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -527.0048949     RMS=.2381280809     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     12    14 dist=   6.228     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3217 Dev= 0.78% S= 6.13 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   9.22

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     647 steps. Energy=    -532.7719715       time=       1.57
 Minus side of path:                     698 steps. Energy=    -532.3729059       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7719715 0.58845         -532.1835184 0.18939         -532.3729059  11.809  10.157   3.517  30.425
        Known (#5)                                              Known (#12)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     268.69    
 decide> The unconnected minima in the chain and their distances are:
    10        5.12    12 
 

 tryconnect> Interpolation for minima 10_F and 12_S 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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -526.6569819     RMS=1.310956028     images=  15
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     10    12 dist=   6.762     Attempts, images and iterations=     1    15   525
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 525 RMS= 0.3373 Dev= 5.02% S= 6.72 time= 15.85
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.59

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     658 steps. Energy=    -532.3729059       time=       1.60
 Minus side of path:                     723 steps. Energy=    -533.0576987       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3729059  8.9871         -523.3857582  9.6719         -533.0576987   8.015   5.117  10.394  10.295
        Known (#12)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -532.3926357 0.47319        -531.9194439 0.92416        -532.8436064  10.197   7.130   6.474  16.527
   8     -532.8436064 0.52638        -532.3172275 0.55678E-01    -532.3729059  10.119   9.970   3.674  29.122
  13     -532.3729059  8.9871        -523.3857582  9.6719        -533.0576987   8.015   5.117  10.394  10.295
   6     -533.0576987  5.0988        -527.9588505  2.8154        -530.7742571   9.675   7.954  16.113   6.641
   3     -530.7742571 0.34113        -530.4331266  6.6891        -537.1222452  37.015  36.064   2.572  41.602
   5     -537.1222452  4.0634        -533.0588496  3.2811        -536.3399650  22.430  12.713  11.451   9.344
   9     -536.3399650 0.13080E-01    -536.3268852 0.29715        -536.6240380   4.230   4.156   4.081  26.219
   7     -536.6240380 0.30795        -536.3160896 0.37594        -536.6920311   6.042   4.789   6.984  15.321

 Number of TS in the path       =      8
 Number of cycles               =      6

 Elapsed time=                               164.20
 OPTIM> # of energy calls=                         20 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             46745 time=          92.46 %= 56.3
 OPTIM> # of energy+gradient+Hessian calls=       728 time=          39.26 %= 23.9
