
 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 22:18:23
  [-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=    -531.0934807     RMS force=    0.9939973645E-06
 OPTIM> Final energy  =    -531.4022294     RMS force=    0.8172043065E-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      100.6126827    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2537.4    
 decide> The unconnected minima in the chain and their distances are:
     2       13.54     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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    183 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    208 steps, energy/image=    -515.2387785     RMS=1.209179833     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   20.59     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1921 Dev= 2.29% S= 21.90 time= 2.57
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.69

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     731 steps. Energy=    -531.0934807       time=       1.94
 Minus side of path:                     639 steps. Energy=    -531.3966060       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0934807  5.9396         -525.1538582  6.2427         -531.3966060  16.386   9.168  14.675   7.292
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    95   96 from     0.27586E-02 to     0.30591E-02 ref=     2.1633    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1005.9    
 decide> The unconnected minima in the chain and their distances are:
     2        1.20     4     3        9.91     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   107
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -526.0654079     RMS=.7173404509E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   2.882     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0369 Dev= 0.14% S= 1.20 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.16

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     593 steps. Energy=    -531.3966060       time=       1.44
 Minus side of path:                     582 steps. Energy=    -531.4022294       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3966060 0.76365E-02     -531.3889694 0.13260E-01     -531.4022294   1.200   1.195   9.901  10.807
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.

 checkpair> Energies of the minima in the pair     1    3 are the same - checking distance ...

 tryconnect> Interpolation for minima 1_S and 3_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   101
 intlbfgs> Backtracking      2 steps, current active atoms=   101
 intlbfgs> switch on true potential at step   1183 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1208 steps, energy/image=    -448.5640130     RMS=25.13578099     images=   2
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   19.61     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.5693 Dev= 1.76% S= 16.73 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  11.71

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     721 steps. Energy=    -531.6522941       time=       1.79
 Minus side of path:                     885 steps. Energy=    -532.7974182       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6522941  2.4255         -529.2268240  3.5706         -532.7974182  17.637  11.809   9.116  11.738
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    40   41 from     0.18604E-02 to     0.27663E-02 ref=     1.0919    
 checkperc> Increasing con cutoff atoms    94   98 from     0.21809E-02 to     0.25222E-02 ref=     2.4439    
 checkperc> Increasing con cutoff atoms    94   99 from     0.79054E-02 to     0.81862E-02 ref=     3.6878    
 checkperc> Increasing con cutoff atoms    71   72 from     0.15394E-01 to     0.16732E-01 ref=     2.2509    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     702.97    
 decide> The unconnected minima in the chain and their distances are:
     3        6.96     5     6        7.14     1 
 

 tryconnect> Interpolation for minima 3_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -522.2888635     RMS=.9979451110     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   14.24     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.1890 Dev= 0.33% S= 7.09 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.58

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     611 steps. Energy=    -531.1221625       time=       1.47
 Minus side of path:                     634 steps. Energy=    -531.6522941       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1221625 0.10200         -531.0201650 0.63213         -531.6522941   8.420   7.199   6.957  15.381
        *NEW* (Placed in 7)                                     Known (#5)
 checkperc> Increasing con cutoff atoms    93   95 from     0.38101E-02 to     0.40030E-02 ref=     2.1635    
 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=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     64 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     89 steps, energy/image=    -523.8170623     RMS=1.947010988     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   9.396     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5516 Dev= 2.82% S= 8.07 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.19

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     631 steps. Energy=    -531.0934807       time=       1.53
 Minus side of path:                     690 steps. Energy=    -532.9274622       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0934807 0.11717         -530.9763093  1.9512         -532.9274622  10.692   6.872  26.891   3.979
        Known (#1)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     379.05    
 decide> The unconnected minima in the chain and their distances are:
     3        3.32     7     6        6.99     8 
 

 tryconnect> Interpolation for minima 3_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=   105
 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=    -525.4692231     RMS=.3691023025     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   12.19     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 105 RMS= 0.0713 Dev= 1.42% S= 3.33 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.43

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     631 steps. Energy=    -531.0934807       time=       1.54
 Minus side of path:                     631 steps. Energy=    -531.1221625       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0934807 0.25097E-02     -531.0909710 0.31191E-01     -531.1221625   3.344   3.324   5.974  17.910
        Known (#3)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 6_F and 8_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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     49 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     74 steps, energy/image=    -526.4064304     RMS=.8298631566     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   8.184     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3755 Dev= 1.87% S= 7.46 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.07

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     645 steps. Energy=    -533.3683880       time=       1.57
 Minus side of path:                     623 steps. Energy=    -532.7974182       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3683880  1.1941         -532.1742763 0.62314         -532.7974182  11.077   8.122   4.913  21.777
        *NEW* (Placed in 9)                                     Known (#6)
 checkperc> Increasing con cutoff atoms    48   51 from     0.91566E-02 to     0.12905E-01 ref=     2.0049    
 checkperc> Increasing con cutoff atoms    49   51 from     0.20643E-01 to     0.28390E-01 ref=     2.3972    
 checkperc> Increasing con cutoff atoms    88   92 from     0.14437E-01 to     0.15620E-01 ref=     2.1579    
 checkperc> Increasing con cutoff atoms    98  103 from     0.28222E-02 to     0.32342E-02 ref=     2.4436    
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     428.18    
 decide> The unconnected minima in the chain and their distances are:
     9        7.53     8 
 

 tryconnect> Interpolation for minima 8_S and 9_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=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -526.5664411     RMS=.5699564581     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   8.056     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.1730 Dev= 0.73% S= 7.96 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        131
 DNEB run yielded 1 true transition state(s) time=  14.18

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     873 steps. Energy=    -532.9274622       time=       2.26
 Minus side of path:                     623 steps. Energy=    -531.6545963       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  1.4004         -531.5270836 0.12751         -531.6545963  16.582  14.894   4.137  25.867
        Known (#8)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    88   90 from     0.49111E-02 to     0.51206E-02 ref=     1.5416    
 checkperc> Increasing con cutoff atoms    88   93 from     0.28096E-01 to     0.32756E-01 ref=     2.5960    
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.62643E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68312E-01 to     0.68374E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    90   91 from     0.42471E-03 to     0.57483E-03 ref=     1.0909    
 checkperc> Increasing con cutoff atoms    90   94 from     0.90505E-02 to     0.13735E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.15204E-01 to     0.24114E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.76337E-02 to     0.11264E-01 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    90   97 from     0.10461E-01 to     0.14254E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    91   92 from     0.87676E-02 to     0.97588E-02 ref=     1.7503    
 checkperc> Increasing con cutoff atoms    93  101 from     0.45043E-02 to     0.48308E-02 ref=     2.4432    
 checkperc> Increasing con cutoff atoms    95   96 from     0.30591E-02 to     0.46071E-02 ref=     2.1633    
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     684.41    
 decide> The unconnected minima in the chain and their distances are:
     6        6.99     8 
 

 tryconnect> Interpolation for minima 6_F and 8_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -513.2359152     RMS=17.40968506     images=  15
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   16.63     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.0516 Dev= 2.04% S= 9.82 time= 37.55
 Following    2 images are candidates for TS:   12   17  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   5.42
 isnewts> transition state is the same as number        7 energy=     -532.1742762514
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     668 steps. Energy=    -533.3683880       time=       1.64
 Minus side of path:                     624 steps. Energy=    -532.7974182       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3683880  1.1941         -532.1742763 0.62314         -532.7974182  11.077   8.122   4.913  21.778
        Known (#9)                                              Known (#6)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     631 steps. Energy=    -533.3683880       time=       1.53
 Minus side of path:                     653 steps. Energy=    -532.9274622       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3683880  8.4821         -524.8862498  8.0412         -532.9274622   8.250   7.531  10.080  10.615
        Known (#9)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -531.0934807 0.11717        -530.9763093  1.9512        -532.9274622  10.692   6.872  26.891   3.979
  10     -532.9274622  8.0412        -524.8862498  8.4821        -533.3683880   8.250   7.531  10.080  10.615
   7     -533.3683880  1.1941        -532.1742763 0.62314        -532.7974182  11.077   8.122   4.913  21.777
   3     -532.7974182  3.5706        -529.2268240  2.4255        -531.6522941  17.637  11.809   9.116  11.738
   4     -531.6522941 0.63213        -531.0201650 0.10200        -531.1221625   8.420   7.199   6.957  15.381
   6     -531.1221625 0.31191E-01    -531.0909710 0.25097E-02    -531.0934807   3.344   3.324   5.974  17.910
   1     -531.0934807  5.9396        -525.1538582  6.2427        -531.3966060  16.386   9.168  14.675   7.292
   2     -531.3966060 0.76365E-02    -531.3889694 0.13260E-01    -531.4022294   1.200   1.195   9.901  10.807

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

 Elapsed time=                               136.69
 OPTIM> # of energy calls=                         18 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             44114 time=          87.60 %= 64.1
 OPTIM> # of energy+gradient+Hessian calls=       470 time=          25.15 %= 18.4
