
 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 05/28/2012 at 09:27:55
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -535.5839960     RMS force=    0.8367619325E-06
 OPTIM> Final energy  =    -535.3441868     RMS force=    0.9525758655E-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      74.23080074    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     7698.8    
 decide> The unconnected minima in the chain and their distances are:
     2       19.67     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=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    91
 intlbfgs> switch on true potential at step    434 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    459 steps, energy/image=    -517.3103706     RMS=1.253042579     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   26.92     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 280 RMS= 0.1904 Dev= 4.05% S= 28.91 time= 4.58
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     15398.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.67     1 
 

 tryconnect> Interpolation for minima 1_S and 2_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=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    218 fraction=    0.990000 images=    15 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    243 steps, energy/image=    -523.7022570     RMS=1.603670040     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   32.64     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.5849 Dev= 5.09% S= 32.78 time= 37.80
 Following    2 images are candidates for TS:   15   18  
 Converged to TS (number of iterations):         63
 Converged to TS (number of iterations):         69
 DNEB run yielded 2 true transition state(s) time=  13.27

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     661 steps. Energy=    -535.0002212       time=       1.61
 Minus side of path:                     739 steps. Energy=    -535.2356338       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0002212  4.1061         -530.8940984  4.3415         -535.2356338  20.646  11.592   9.142  11.705
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     2    8 from     0.45368E-01 to     0.46546E-01 ref=     2.7166    
 checkperc> Increasing con cutoff atoms     3    5 from     0.49575E-02 to     0.55746E-02 ref=     2.0653    
 checkperc> Increasing con cutoff atoms    59   65 from     0.32182E-01 to     0.32737E-01 ref=     2.5481    
 checkperc> Increasing con cutoff atoms    63   65 from     0.17827E-01 to     0.18144E-01 ref=     2.1485    
 checkperc> Increasing con cutoff atoms     2    7 from     0.24182E-01 to     0.24392E-01 ref=     2.4054    
 checkperc> Increasing con cutoff atoms     2    8 from     0.46546E-01 to     0.48614E-01 ref=     2.7166    
 checkperc> Increasing con cutoff atoms     4    6 from     0.24044E-01 to     0.28156E-01 ref=     2.3985    
 checkperc> Increasing con cutoff atoms     4    7 from     0.21375E-01 to     0.22139E-01 ref=     2.4097    
 checkperc> Increasing con cutoff atoms     7    8 from     0.78098E-02 to     0.81939E-02 ref=     2.1372    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     777 steps. Energy=    -531.7725059       time=       1.95
 Minus side of path:                     713 steps. Energy=    -531.7663595       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7725059  2.6115         -529.1610097  2.6053         -531.7663595  22.287  10.177  15.500   6.903
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms     4    7 from     0.22139E-01 to     0.23655E-01 ref=     2.4097    
 checkperc> Increasing con cutoff atoms     4    7 from     0.23655E-01 to     0.23658E-01 ref=     2.4097    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     5443.9    
 decide> The unconnected minima in the chain and their distances are:
     2        7.61     3     4       17.09     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    91
 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=    -521.1965395     RMS=4.739489866     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   14.80     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.6318 Dev= 1.76% S= 8.25 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        167
 DNEB run yielded 1 true transition state(s) time=  16.11

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     636 steps. Energy=    -535.2356338       time=       1.54
 Minus side of path:                     629 steps. Energy=    -533.2717041       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2356338  2.1129         -533.1227246 0.14898         -533.2717041  14.796  13.804   2.187  48.936
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    62   69 from     0.32842E-01 to     0.36304E-01 ref=     2.6186    
 checkperc> Increasing con cutoff atoms    65   67 from     0.16611E-02 to     0.16751E-02 ref=     1.3187    
 checkperc> Increasing con cutoff atoms    65   69 from     0.81183E-02 to     0.90247E-02 ref=     2.0310    
 checkperc> Increasing con cutoff atoms    66   67 from     0.10480E-01 to     0.10854E-01 ref=     2.1929    
 checkperc> Increasing con cutoff atoms    66   68 from     0.20013E-01 to     0.21247E-01 ref=     2.4045    
 checkperc> Increasing con cutoff atoms    68   69 from     0.70621E-02 to     0.94180E-02 ref=     1.7598    
 checkperc> Increasing con cutoff atoms    90   98 from     0.98359E-02 to     0.10573E-01 ref=     4.3480    
 checkperc> Increasing con cutoff atoms    90  101 from     0.19089E-01 to     0.20269E-01 ref=     3.8483    
 checkperc> Increasing con cutoff atoms    93   98 from     0.63410E-02 to     0.66348E-02 ref=     2.8267    
 checkperc> Increasing con cutoff atoms    96  101 from     0.21548E-02 to     0.28925E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    96  102 from     0.50241E-02 to     0.59977E-02 ref=     3.4192    
 checkperc> Increasing con cutoff atoms    97  102 from     0.49867E-02 to     0.52126E-02 ref=     4.3106    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    35
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     87 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    112 steps, energy/image=    -505.4366837     RMS=11.78071423     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   23.07     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.0804 Dev= 0.67% S= 17.80 time= 2.58
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.56

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     714 steps. Energy=    -535.8189449       time=       1.80
 Minus side of path:                     624 steps. Energy=    -535.2356338       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.8189449  1.6567         -534.1622271  1.0734         -535.2356338  18.761  18.030   2.617  40.892
        *NEW* (Placed in 9)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     778.57    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     7     7        7.08     3     9        6.77     1 
 

 tryconnect> Interpolation for minima 2_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=   102
 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=    -529.6116366     RMS=.1483885010     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   6.737     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.3635 Dev= 0.18% S= 4.82 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.37

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     538 steps. Energy=    -535.3441868       time=       1.27
 Minus side of path:                     581 steps. Energy=    -535.2356338       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3441868 0.35812         -534.9860704 0.24956         -535.2356338   5.017   4.793   4.425  24.178
        Known (#2)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 3_U and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -516.4776331     RMS=12.54534196     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   14.35     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 140 RMS= 0.8284 Dev= 6.62% S= 7.63 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        136
 DNEB run yielded 1 true transition state(s) time=  12.60

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     611 steps. Energy=    -534.2287076       time=       1.47
 Minus side of path:                     763 steps. Energy=    -535.2862184       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2287076 0.19851E-01     -534.2088564  1.0774         -535.2862184  17.666  15.802   4.872  21.964
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    60   61 from     0.11372E-01 to     0.11387E-01 ref=     1.7610    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    98
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -527.6535488     RMS=3.644586607     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   13.94     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.7441 Dev= 1.75% S= 6.90 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.39

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     620 steps. Energy=    -536.4836176       time=       1.51
 Minus side of path:                     585 steps. Energy=    -535.5839960       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4836176  1.0313         -535.4522801 0.13172         -535.5839960   4.768   3.992   9.070  11.798
        *NEW* (Placed in 12)                                    Known (#1)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     946.49    
 decide> The unconnected minima in the chain and their distances are:
     7        7.08     3     9        6.16    12 
 

 tryconnect> Interpolation for minima 3_U and 7_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=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -526.8748646     RMS=6.824248345     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   15.84     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 805 RMS= 0.0292 Dev= 5.37% S= 10.83 time= 37.87
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.37

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     551 steps. Energy=    -535.4423823       time=       1.32
 Minus side of path:                     553 steps. Energy=    -535.3441868       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4423823  7.4323         -528.0100645  7.3341         -535.3441868   4.836   4.242  19.098   5.603
        *NEW* (Placed in 13)                                    Known (#2)
 checkperc> Increasing con cutoff atoms     2    7 from     0.24392E-01 to     0.28390E-01 ref=     2.4054    
 checkperc> Increasing con cutoff atoms     3    6 from     0.24425E-01 to     0.24812E-01 ref=     2.4174    
 checkperc> Increasing con cutoff atoms     3    8 from     0.30067E-01 to     0.38921E-01 ref=     2.6927    
 checkperc> Increasing con cutoff atoms     4    6 from     0.28156E-01 to     0.29418E-01 ref=     2.3985    
 checkperc> Increasing con cutoff atoms     4    7 from     0.23658E-01 to     0.26566E-01 ref=     2.4097    
 checkperc> Increasing con cutoff atoms    10   12 from     0.32567E-02 to     0.32726E-02 ref=     1.4713    
 Unconnected minimum 13 found its way to F set.

 tryconnect> Interpolation for minima 9_U 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     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -523.8940406     RMS=6.964627775     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      9    12 dist=   13.64     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.4747 Dev= 0.38% S= 6.41 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.97

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     636 steps. Energy=    -536.4836176       time=       1.57
 Minus side of path:                     660 steps. Energy=    -535.8189449       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4836176 0.84676         -535.6368536 0.18209         -535.8189449   7.368   6.158  10.608  10.087
        Known (#12)                                             Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     211.60    
 decide> The unconnected minima in the chain and their distances are:
    13        5.95     3 
 

 tryconnect> Interpolation for minima 3_S and 13_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=    97
 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=    -529.0018927     RMS=1.082366507     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      3    13 dist=   13.45     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.1422 Dev= 0.80% S= 6.03 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   2.95

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     565 steps. Energy=    -535.4423823       time=       1.47
 Minus side of path:                     611 steps. Energy=    -535.0002212       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4423823 0.50790         -534.9344820 0.65739E-01     -535.0002212   7.296   5.954   3.645  29.356
        Known (#13)                                             Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -535.5839960 0.13172        -535.4522801  1.0313        -536.4836176   4.768   3.992   9.070  11.798
   9     -536.4836176 0.84676        -535.6368536 0.18209        -535.8189449   7.368   6.158  10.608  10.087
   4     -535.8189449  1.6567        -534.1622271  1.0734        -535.2356338  18.761  18.030   2.617  40.892
   1     -535.2356338  4.3415        -530.8940984  4.1061        -535.0002212  20.646  11.592   9.142  11.705
  10     -535.0002212 0.65739E-01    -534.9344820 0.50790        -535.4423823   7.296   5.954   3.645  29.356
   8     -535.4423823  7.4323        -528.0100645  7.3341        -535.3441868   4.836   4.242  19.098   5.603

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

 Elapsed time=                               212.81
 OPTIM> # of energy calls=                         20 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             66773 time=         133.28 %= 62.6
 OPTIM> # of energy+gradient+Hessian calls=       817 time=          43.97 %= 20.7
