
 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 22:10:55
  [-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 = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 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=    25
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>  654 Cartesian coordinates will be optimised for  218 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=    -452.5640902     RMS force=    0.7711690069E-06
 OPTIM> Final energy  =    -454.9873715     RMS force=    0.9333630019E-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      564.9461476    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.50580E+06
 decide> The unconnected minima in the chain and their distances are:
     2       79.11     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=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1762 fraction=    0.990000 images=    10 time=       3.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1787 steps, energy/image=    -352.0067765     RMS=1.007186624     images=  10
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   90.94     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0560 Dev= 5.05% S= 106.12 time= 140.34
 Following    2 images are candidates for TS:    5   12  
 Converged to TS (number of iterations):         86
 Converged to TS (number of iterations):         54
 DNEB run yielded 2 true transition state(s) time=  97.37

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1319 steps. Energy=    -452.5640902       time=      15.88
 Minus side of path:                    1332 steps. Energy=    -453.8354284       time=      16.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5640902 0.97242E-01     -452.4668486  1.3686         -453.8354284  17.399  17.181   1.448 150.576
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms   134  137 from     0.15515E-01 to     0.16177E-01 ref=     2.0932    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1268 steps. Energy=    -455.6165745       time=      14.53
 Minus side of path:                    1265 steps. Energy=    -453.6576303       time=      13.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.6165745  2.6497         -452.9668332 0.69080         -453.6576303  19.344  18.518   6.353  34.313
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    42   47 from     0.40382E-02 to     0.40474E-02 ref=     2.1681    
 checkperc> Increasing con cutoff atoms    54   59 from     0.33104E-01 to     0.33146E-01 ref=     2.5906    
 checkperc> Increasing con cutoff atoms   200  203 from     0.42380E-02 to     0.42912E-02 ref=     1.5393    
 checkperc> Increasing con cutoff atoms   212  214 from     0.65871E-02 to     0.66905E-02 ref=     1.0172    
 checkperc> Increasing con cutoff atoms    97  103 from     0.59811E-01 to     0.60740E-01 ref=     2.7989    
 checkperc> Increasing con cutoff atoms   107  114 from     0.29227E-01 to     0.30069E-01 ref=     3.8572    
 checkperc> Increasing con cutoff atoms   141  144 from     0.48995E-02 to     0.57627E-02 ref=     2.2381    
 checkperc> Increasing con cutoff atoms   141  145 from     0.10104E-01 to     0.10313E-01 ref=     3.2050    
 checkperc> Increasing con cutoff atoms   145  146 from     0.11344E-01 to     0.14511E-01 ref=     2.1372    
 checkperc> Increasing con cutoff atoms   145  147 from     0.21288E-01 to     0.22296E-01 ref=     2.9364    
 checkperc> Increasing con cutoff atoms   145  149 from     0.20536E-01 to     0.22402E-01 ref=     4.2955    
 checkperc> Increasing con cutoff atoms   145  151 from     0.17552E-01 to     0.20331E-01 ref=     4.9110    
 checkperc> Increasing con cutoff atoms   145  153 from     0.11743E-01 to     0.16013E-01 ref=     4.4799    
 checkperc> Increasing con cutoff atoms   145  154 from     0.10430E-01 to     0.13237E-01 ref=     5.3623    
 checkperc> Increasing con cutoff atoms   145  155 from     0.85714E-02 to     0.12080E-01 ref=     3.2096    
 checkperc> Increasing con cutoff atoms   203  205 from     0.25094E-02 to     0.25134E-02 ref=     1.0889    
 checkperc> Increasing con cutoff atoms   203  206 from     0.28992E-02 to     0.33144E-02 ref=     1.5371    
 checkperc> Increasing con cutoff atoms   206  212 from     0.22799E-01 to     0.23562E-01 ref=     2.5170    
 checkperc> Increasing con cutoff atoms   206  214 from     0.66955E-01 to     0.79098E-01 ref=     2.7446    
 checkperc> Increasing con cutoff atoms   209  213 from     0.63975E-02 to     0.13291E-01 ref=     2.0793    
 checkperc> Increasing con cutoff atoms   209  214 from     0.98686E-02 to     0.11904E-01 ref=     2.0898    
 checkperc> Increasing con cutoff atoms   210  215 from     0.90556E-02 to     0.10055E-01 ref=     2.9811    
 checkperc> Increasing con cutoff atoms   211  213 from     0.63534E-01 to     0.75887E-01 ref=     2.4241    
 checkperc> Increasing con cutoff atoms   212  214 from     0.66905E-02 to     0.71664E-02 ref=     1.0172    
 checkperc> Increasing con cutoff atoms   213  214 from     0.13938E-01 to     0.14599E-01 ref=     1.6368    
 checkperc> Increasing con cutoff atoms   213  215 from     0.11054E-01 to     0.12055E-01 ref=     1.6303    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.23874E+06
 decide> The unconnected minima in the chain and their distances are:
     2       61.15     4     5       19.61     3 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    19
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1300 fraction=    0.990000 images=     8 time=       2.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1325 steps, energy/image=     379.9834557     RMS=18.32925411     images=   9
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   70.42     Attempts, images and iterations=     0    21   735
 lbfgs> Final DNEB force constant     0.7676672915E-02
 Double-ended search iterations= 735 RMS= 0.0224 Dev= 2.36% S= 74.64 time= 115.62
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  30.22

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1592 steps. Energy=    -454.9873715       time=      19.82
 Minus side of path:                    1496 steps. Energy=    -456.9279803       time=      18.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.9873715  1.5255         -453.4618382  3.4661         -456.9279803  67.526  52.340   3.037  71.782
        Known (#2)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    42   47 from     0.40474E-02 to     0.40599E-02 ref=     2.1681    
 checkperc> Increasing con cutoff atoms   203  205 from     0.25134E-02 to     0.25183E-02 ref=     1.0889    
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 3_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=   114
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    106 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -440.0172517     RMS=2.389466264     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   24.66     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1248 Dev= 1.73% S= 21.14 time= 12.98
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):        148
 DNEB run yielded 2 true transition state(s) time= 109.34

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1267 steps. Energy=    -453.8354284       time=      12.95
 Minus side of path:                    1294 steps. Energy=    -456.5998337       time=      13.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8354284 0.88722E-01     -453.7467067  2.8531         -456.5998337  14.182  13.169   5.710  38.177
        Known (#3)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    78   94 from     0.10303     to     0.10313     ref=     4.1376    
 checkperc> Increasing con cutoff atoms    80   86 from     0.17278E-01 to     0.20667E-01 ref=     2.5326    
 checkperc> Increasing con cutoff atoms    80   89 from     0.32795E-01 to     0.34800E-01 ref=     2.5335    
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1310 steps. Energy=    -453.6576303       time=      13.64
 Minus side of path:                    1284 steps. Energy=    -453.1039704       time=      13.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.6576303 0.72527         -452.9323617 0.17161         -453.1039704  14.796  14.446   1.908 114.251
        Known (#5)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    94  103 from     0.15929E-01 to     0.19996E-01 ref=     2.1442    
 checkperc> Increasing con cutoff atoms    95   96 from     0.84501E-03 to     0.94807E-03 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    95   98 from     0.37844E-02 to     0.41048E-02 ref=     1.5273    
 checkperc> Increasing con cutoff atoms    98  103 from     0.13270     to     0.14928     ref=     3.0836    
 checkperc> Increasing con cutoff atoms   141  144 from     0.57627E-02 to     0.78406E-02 ref=     2.2381    
 checkperc> Increasing con cutoff atoms   141  145 from     0.10313E-01 to     0.11351E-01 ref=     3.2050    
 checkperc> Increasing con cutoff atoms   145  147 from     0.22296E-01 to     0.22426E-01 ref=     2.9364    
 checkperc> Increasing con cutoff atoms   145  149 from     0.22402E-01 to     0.22423E-01 ref=     4.2955    
 checkperc> Increasing con cutoff atoms   145  151 from     0.20331E-01 to     0.20381E-01 ref=     4.9110    
 checkperc> Increasing con cutoff atoms   145  155 from     0.12080E-01 to     0.12122E-01 ref=     3.2096    
 checkperc> Increasing con cutoff atoms   170  173 from     0.13514E-01 to     0.13587E-01 ref=     2.0166    
 checkperc> Increasing con cutoff atoms   171  174 from     0.45072E-01 to     0.45963E-01 ref=     2.8556    
 checkperc> Increasing con cutoff atoms   209  213 from     0.13291E-01 to     0.18463E-01 ref=     2.0793    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     50390.    
 decide> The unconnected minima in the chain and their distances are:
     6       34.70     4     8       20.39     1 
 

 tryconnect> Interpolation for minima 4_U and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    34
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    188 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    213 steps, energy/image=    -430.7056931     RMS=4.989447069     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   39.73     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 385 RMS= 0.0196 Dev= 0.45% S= 35.26 time= 31.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  25.86

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1273 steps. Energy=    -455.6165745       time=      13.08
 Minus side of path:                    1386 steps. Energy=    -456.9279803       time=      14.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.6165745 0.37521E-01     -455.5790532  1.3489         -456.9279803  34.868  34.698   1.821 119.724
        Known (#4)                                              Known (#6)
 Unconnected minimum 4 found its way to F set.

 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=   135
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     97 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    122 steps, energy/image=    -432.8558085     RMS=5.835516089     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   24.32     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.0438 Dev= 0.83% S= 20.99 time= 12.96
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        124
 DNEB run yielded 1 true transition state(s) time=  66.03

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1343 steps. Energy=    -453.0280633       time=      14.20
 Minus side of path:                    1330 steps. Energy=    -452.5640902       time=      14.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0280633 0.56592         -452.4621421 0.10195         -452.5640902  19.391  16.506   1.768 123.322
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     10532.    
 decide> The unconnected minima in the chain and their distances are:
     8       21.90     7 
 

 tryconnect> Interpolation for minima 7_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=    69
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    162 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    187 steps, energy/image=    -437.5420834     RMS=8.329563358     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   26.72     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0669 Dev= 1.33% S= 23.68 time= 16.92
 Following    2 images are candidates for TS:    1    7  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time= 148.20

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1281 steps. Energy=    -456.0560744       time=      13.38
 Minus side of path:                    1271 steps. Energy=    -453.1039704       time=      13.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0560744  3.7695         -452.2865735 0.81740         -453.1039704  18.319  15.773   1.732 125.879
        *NEW* (Placed in 10)                                    Known (#8)
 checkperc> Increasing con cutoff atoms    78   93 from     0.22747E-01 to     0.28595E-01 ref=     3.8609    
 checkperc> Increasing con cutoff atoms    78   94 from     0.10313     to     0.11753     ref=     4.1376    
 checkperc> Increasing con cutoff atoms    80   89 from     0.34800E-01 to     0.37648E-01 ref=     2.5335    
 checkperc> Increasing con cutoff atoms    91  103 from     0.40162E-01 to     0.42346E-01 ref=     2.5156    
 checkperc> Increasing con cutoff atoms    93   96 from     0.11167E-01 to     0.11277E-01 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    94   95 from     0.13727E-01 to     0.14555E-01 ref=     2.1424    
 checkperc> Increasing con cutoff atoms    94   97 from     0.10715E-01 to     0.12682E-01 ref=     3.0439    
 checkperc> Increasing con cutoff atoms    94  103 from     0.19996E-01 to     0.22905E-01 ref=     2.1442    
 checkperc> Increasing con cutoff atoms    99  100 from     0.59713E-02 to     0.61430E-02 ref=     2.2075    
 checkperc> Increasing con cutoff atoms   107  110 from     0.45915E-02 to     0.49663E-02 ref=     1.5324    
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1135.0    
 decide> The unconnected minima in the chain and their distances are:
    10       10.42     7 
 

 tryconnect> Interpolation for minima 7_S and 10_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=   185
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -450.7973641     RMS=.4107959351     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   11.11     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1472 Dev= 0.10% S= 10.58 time= 2.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  21.67

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1270 steps. Energy=    -457.1140484       time=      13.01
 Minus side of path:                    1266 steps. Energy=    -456.5998337       time=      12.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.1140484  1.5201         -455.5939643  1.0059         -456.5998337  12.078  10.787   2.241  97.291
        *NEW* (Placed in 11)                                    Known (#7)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     167.41    
 decide> The unconnected minima in the chain and their distances are:
    10        5.51    11 
 

 tryconnect> Interpolation for minima 10_F and 11_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=   214
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -451.3896953     RMS=.8425173854E-01 images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima     10    11 dist=   6.072     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0881 Dev= 1.30% S= 5.61 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  23.76

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1238 steps. Energy=    -456.0560744       time=      12.56
 Minus side of path:                    1287 steps. Energy=    -457.1140484       time=      13.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0560744 0.60143E-01     -455.9959315  1.1181         -457.1140484   5.699   5.506  10.932  19.942
        Known (#10)                                             Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -452.5640902 0.97242E-01    -452.4668486  1.3686        -453.8354284  17.399  17.181   1.448 150.576
   4     -453.8354284 0.88722E-01    -453.7467067  2.8531        -456.5998337  14.182  13.169   5.710  38.177
   9     -456.5998337  1.0059        -455.5939643  1.5201        -457.1140484  12.078  10.787   2.241  97.291
  10     -457.1140484  1.1181        -455.9959315 0.60143E-01    -456.0560744   5.699   5.506  10.932  19.942
   8     -456.0560744  3.7695        -452.2865735 0.81740        -453.1039704  18.319  15.773   1.732 125.879
   5     -453.1039704 0.17161        -452.9323617 0.72527        -453.6576303  14.796  14.446   1.908 114.251
   2     -453.6576303 0.69080        -452.9668332  2.6497        -455.6165745  19.344  18.518   6.353  34.313
   6     -455.6165745 0.37521E-01    -455.5790532  1.3489        -456.9279803  34.868  34.698   1.821 119.724
   3     -456.9279803  3.4661        -453.4618382  1.5255        -454.9873715  67.526  52.340   3.037  71.782

 Number of TS in the path       =      9
 Number of cycles               =      6

 Elapsed time=                              1162.22
 OPTIM> # of energy calls=                         16 time=           0.12 %=  0.0
 OPTIM> # of energy+gradient calls=             86883 time=         647.70 %= 55.7
 OPTIM> # of energy+gradient+Hessian calls=       865 time=         242.92 %= 20.9
