
 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 22:16:28
  [-O]verwriting output

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


 Here is the input file:

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

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

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

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

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

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

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

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

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -528.5880616     RMS force=    0.9475708989E-06
 OPTIM> Final energy  =    -533.4986140     RMS force=    0.7409726325E-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      81.75232409    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4245.7    
 decide> The unconnected minima in the chain and their distances are:
     2       16.11     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=    72
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    94
 intlbfgs> Backtracking      2 steps, current active atoms=    94
 intlbfgs> Backtracking      3 steps, current active atoms=    96
 intlbfgs> Backtracking      4 steps, current active atoms=    98
 intlbfgs> Backtracking      5 steps, current active atoms=    95
 intlbfgs> switch on true potential at step   3329 fraction=    0.990000 images=     3 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   3354 steps, energy/image=    -492.0884527     RMS=1.911500548     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   25.66     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.2788 Dev= 3.59% S= 25.82 time= 3.50
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  29.47
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     8491.4    
 decide> The unconnected minima in the chain and their distances are:
     2       16.11     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=    72
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    296 fraction=    0.990000 images=    15 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    321 steps, energy/image=    -514.4454041     RMS=1.540413073     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   33.01     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.1892 Dev= 5.56% S= 36.18 time= 37.67
 Following    4 images are candidates for TS:    5   12   16   19  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         37
 DNEB run yielded 4 true transition state(s) time=  17.46

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     643 steps. Energy=    -529.9717927       time=       1.57
 Minus side of path:                     770 steps. Energy=    -534.7880785       time=       1.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9717927  7.2493         -522.7225414  12.066         -534.7880785  19.834  11.601   3.491  30.647
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    19   20 from     0.38602E-02 to     0.39160E-02 ref=     1.0123    
 checkperc> Increasing con cutoff atoms    37   38 from     0.80380E-02 to     0.80859E-02 ref=     2.2437    
 checkperc> Increasing con cutoff atoms    48   52 from     0.10142E-01 to     0.11946E-01 ref=     2.0059    
 checkperc> Increasing con cutoff atoms    49   52 from     0.18483E-01 to     0.22508E-01 ref=     2.4014    
 checkperc> Increasing con cutoff atoms    72   84 from     0.51715E-01 to     0.55065E-01 ref=     2.5280    
 checkperc> Increasing con cutoff atoms    74   85 from     0.19505E-01 to     0.21445E-01 ref=     2.4165    
 checkperc> Increasing con cutoff atoms    74   86 from     0.25633E-01 to     0.34098E-01 ref=     2.4702    
 checkperc> Increasing con cutoff atoms    74   87 from     0.53151E-01 to     0.55579E-01 ref=     2.5612    
 checkperc> Increasing con cutoff atoms    74   88 from     0.38707E-01 to     0.46452E-01 ref=     3.8773    
 checkperc> Increasing con cutoff atoms    88  106 from     0.19578E-01 to     0.20551E-01 ref=     2.4212    
 checkperc> Increasing con cutoff atoms    94   98 from     0.25026E-02 to     0.26395E-02 ref=     2.4438    
 checkperc> Increasing con cutoff atoms    31   32 from     0.12875E-02 to     0.14753E-02 ref=     1.2256    
 checkperc> Increasing con cutoff atoms    81   83 from     0.37291E-02 to     0.39907E-02 ref=     1.0105    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     693 steps. Energy=    -533.9808646       time=       1.72
 Minus side of path:                     673 steps. Energy=    -533.4986140       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9808646  5.3878         -528.5930650  4.9055         -533.4986140  10.331   5.849  15.412   6.943
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     673 steps. Energy=    -532.8647004       time=       1.66
 Minus side of path:                     720 steps. Energy=    -533.4986140       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8647004  5.8677         -526.9969809  6.5016         -533.4986140  21.139  10.877  13.724   7.796
        *NEW* (Placed in 7)                                     Known (#6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     645 steps. Energy=    -533.4986140       time=       1.58
 Minus side of path:                     621 steps. Energy=    -533.1273492       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4986140  5.7757         -527.7228665  5.4045         -533.1273492  19.538  10.781  12.415   8.619
        Known (#2)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1933.9    
 decide> The unconnected minima in the chain and their distances are:
     8       12.44     1 
 

 tryconnect> Interpolation for minima 1_S and 8_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=    70
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    140 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    165 steps, energy/image=    -503.2322042     RMS=1.954555155     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   16.75     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.4916 Dev= 1.12% S= 19.60 time= 1.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   7.04

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     843 steps. Energy=    -533.2726971       time=       2.33
 Minus side of path:                     964 steps. Energy=    -537.6853443       time=       2.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2726971  12.480         -520.7923016  16.893         -537.6853443  28.485  11.149   4.186  25.563
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    24   25 from     0.10350E-02 to     0.10398E-02 ref=     1.0124    
 checkperc> Increasing con cutoff atoms    42   44 from     0.18797E-02 to     0.18948E-02 ref=     1.0902    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2189.1    
 decide> The unconnected minima in the chain and their distances are:
     8        4.25     6     5       12.81     1 
 

 tryconnect> Interpolation for minima 6_U and 8_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     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -525.6260734     RMS=3.201815070     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   5.043     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.3637 Dev= 1.86% S= 4.97 time= 0.29
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.90

 tryconnect> Interpolation for minima 1_S 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=    79
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    908 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    933 steps, energy/image=    -503.8325761     RMS=1.476760380     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   21.47     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.5940 Dev= 1.73% S= 18.79 time= 2.58
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.76
 isnewts> transition state is the same as number        5 energy=     -520.7923015573
 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:                     881 steps. Energy=    -533.2726971       time=       2.44
 Minus side of path:                     979 steps. Energy=    -537.6853443       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2726971  12.480         -520.7923016  16.893         -537.6853443  28.496  11.121   4.027  26.570
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2374.7    
 decide> The unconnected minima in the chain and their distances are:
     2        4.26     7     6       13.17     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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     31 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -525.7006642     RMS=1.444798794     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   5.050     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3680 Dev= 1.40% S= 4.83 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.72

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     541 steps. Energy=    -532.8647004       time=       1.32
 Minus side of path:                     558 steps. Energy=    -533.1273492       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8647004 0.68529E-01     -532.7961717 0.33118         -533.1273492   3.180   2.976  11.332   9.442
        Known (#7)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_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=    73
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    615 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    640 steps, energy/image=    -479.9406026     RMS=5.849404789     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   21.31     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.2241 Dev= 3.70% S= 18.73 time= 2.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        155
 DNEB run yielded 1 true transition state(s) time=  15.08

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     601 steps. Energy=    -533.9808646       time=       1.50
 Minus side of path:                     752 steps. Energy=    -534.5723514       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9808646 0.96033         -533.0205368  1.5518         -534.5723514  19.405  16.717   2.511  42.614
        Known (#5)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3744.4    
 decide> The unconnected minima in the chain and their distances are:
     2        4.25    11     7       15.34     1 
 

 tryconnect> Interpolation for minima 2_F and 11_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     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -527.6437035     RMS=.5983548962     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      2    11 dist=   4.781     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5303 Dev= 1.01% S= 5.01 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=  12.42

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     594 steps. Energy=    -532.3815930       time=       1.62
 Minus side of path:                     662 steps. Energy=    -533.5989010       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3815930 0.18058E-02     -532.3797872  1.2191         -533.5989010   7.346   7.288   3.071  34.838
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms    79   81 from     0.24114E-02 to     0.24984E-02 ref=     1.3220    
 checkperc> Increasing con cutoff atoms   105  107 from     0.19664E-02 to     0.19884E-02 ref=     1.2538    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    74
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   100
 intlbfgs> Backtracking      2 steps, current active atoms=   102
 intlbfgs> Backtracking      3 steps, current active atoms=   101
 intlbfgs> Backtracking      4 steps, current active atoms=   102
 intlbfgs> Backtracking      5 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   105
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      8 steps, current active atoms=   101
 intlbfgs> Backtracking      9 steps, current active atoms=    99
 intlbfgs> Backtracking     10 steps, current active atoms=    91
 intlbfgs> Backtracking      5 steps, current active atoms=   101
 intlbfgs> switch on true potential at step   6034 fraction=    0.990000 images=     3 time=       2.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   6059 steps, energy/image=    -57.84332542     RMS=57.85740270     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   24.61     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1924 Dev= 2.68% S= 24.80 time= 3.57
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time=  10.68

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     740 steps. Energy=    -533.9808646       time=       1.98
 Minus side of path:                     698 steps. Energy=    -529.0629643       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9808646  8.1066         -525.8743143  3.1886         -529.0629643  17.377  12.552   4.821  22.195
        Known (#5)                                              *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    26   30 from     0.10999E-01 to     0.11200E-01 ref=     2.1542    
 checkperc> Increasing con cutoff atoms    53   54 from     0.19541E-02 to     0.19838E-02 ref=     1.2322    
 checkperc> Increasing con cutoff atoms    72   73 from     0.30840E-02 to     0.31640E-02 ref=     1.0122    
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     616 steps. Energy=    -533.9808646       time=       1.58
 Minus side of path:                     621 steps. Energy=    -533.4986140       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9808646  4.5709         -529.4099645  4.0886         -533.4986140  11.197   5.855  15.256   7.014
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     341.47    
 decide> The unconnected minima in the chain and their distances are:
     2        4.25    11    15        5.72     1 
 

 tryconnect> Interpolation for minima 2_F and 11_U 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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -527.8769346     RMS=.5170347740     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      2    11 dist=   9.991     Attempts, images and iterations=     1    22   770
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 770 RMS= 0.2218 Dev= 4.55% S= 5.41 time= 34.80
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.15

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     594 steps. Energy=    -533.4986140       time=       1.48
 Minus side of path:                     568 steps. Energy=    -533.1273492       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4986140  8.6684         -524.8302396  8.2971         -533.1273492   4.581   4.252  23.816   4.493
        Known (#2)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 15_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     67 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     92 steps, energy/image=    -523.0038630     RMS=.3189192454     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      1    15 dist=   6.971     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9878 Dev= 0.94% S= 6.43 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.77

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     699 steps. Energy=    -529.0629643       time=       1.84
 Minus side of path:                     600 steps. Energy=    -528.5880616       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.0629643 0.59001         -528.4729557 0.11511         -528.5880616   7.615   5.721  19.163   5.584
        Known (#15)                                             Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -528.5880616 0.11511        -528.4729557 0.59001        -529.0629643   7.615   5.721  19.163   5.584
  10     -529.0629643  3.1886        -525.8743143  8.1066        -533.9808646  17.377  12.552   4.821  22.195
   2     -533.9808646  5.3878        -528.5930650  4.9055        -533.4986140  10.331   5.849  15.412   6.943
   3     -533.4986140  6.5016        -526.9969809  5.8677        -532.8647004  21.139  10.877  13.724   7.796
   7     -532.8647004 0.68529E-01    -532.7961717 0.33118        -533.1273492   3.180   2.976  11.332   9.442
  12     -533.1273492  8.2971        -524.8302396  8.6684        -533.4986140   4.581   4.252  23.816   4.493

 Number of TS in the path       =      6
 Number of cycles               =      7

 Elapsed time=                               278.59
 OPTIM> # of energy calls=                         22 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             76157 time=         152.59 %= 54.8
 OPTIM> # of energy+gradient+Hessian calls=      1193 time=          66.01 %= 23.7
