
 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 22:18:29
  [-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=    -534.2459137     RMS force=    0.8862018893E-06
 OPTIM> Final energy  =    -531.2229478     RMS force=    0.9521554552E-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      14.02059740    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1739.9    
 decide> The unconnected minima in the chain and their distances are:
     2       12.01     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=    76
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     81 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    106 steps, energy/image=    -525.0461857     RMS=1.218281627     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   14.08     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1800 Dev= 1.84% S= 13.59 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.59

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     636 steps. Energy=    -534.2459137       time=       1.58
 Minus side of path:                     640 steps. Energy=    -532.6964077       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2459137  3.5609         -530.6850179  2.0114         -532.6964077   7.899   5.214  24.891   4.299
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1175.9    
 decide> The unconnected minima in the chain and their distances are:
     2       10.54     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -525.5154161     RMS=.7250675627     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   11.95     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.2172 Dev= 0.42% S= 11.04 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   7.19

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     605 steps. Energy=    -533.4779847       time=       1.55
 Minus side of path:                     608 steps. Energy=    -532.8016012       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4779847  1.0518         -532.4261689 0.37543         -532.8016012   7.899   6.207   9.317  11.485
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    53   58 from     0.67373E-01 to     0.68344E-01 ref=     2.6663    
 checkperc> Increasing con cutoff atoms    54   55 from     0.68829E-02 to     0.71997E-02 ref=     2.2448    
 checkperc> Increasing con cutoff atoms    56   57 from     0.20501E-01 to     0.21544E-01 ref=     2.1325    
 checkperc> Increasing con cutoff atoms    59   63 from     0.13534E-01 to     0.13952E-01 ref=     2.1627    
 checkperc> Increasing con cutoff atoms    66   69 from     0.56400E-02 to     0.60987E-02 ref=     3.1103    
 checkperc> Increasing con cutoff atoms    30   31 from     0.12817E-01 to     0.12828E-01 ref=     2.1454    
 checkperc> Increasing con cutoff atoms    54   55 from     0.71997E-02 to     0.73400E-02 ref=     2.2448    
 checkperc> Increasing con cutoff atoms    59   63 from     0.13952E-01 to     0.15701E-01 ref=     2.1627    
 checkperc> Increasing con cutoff atoms    59   65 from     0.27065E-01 to     0.34233E-01 ref=     2.5532    
 checkperc> Increasing con cutoff atoms    66   69 from     0.60987E-02 to     0.65162E-02 ref=     3.1103    
 checkperc> Increasing con cutoff atoms    90  100 from     0.16528E-01 to     0.19502E-01 ref=     6.1507    
 checkperc> Increasing con cutoff atoms    93  100 from     0.13728E-01 to     0.16399E-01 ref=     4.6512    
 checkperc> Increasing con cutoff atoms    98  100 from     0.82612E-02 to     0.95395E-02 ref=     1.9529    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1871.4    
 decide> The unconnected minima in the chain and their distances are:
     2        9.59     5     5        9.94     3 
 

 tryconnect> Interpolation for minima 2_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=    85
 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=    -515.9595188     RMS=5.313658618     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   16.15     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 3.2378 Dev= 0.89% S= 9.77 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   7.82
 isnewts> transition state is the same as number        2 energy=     -532.4261688948
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     615 steps. Energy=    -533.4779847       time=       1.49
 Minus side of path:                     617 steps. Energy=    -532.8016012       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4779847  1.0518         -532.4261689 0.37543         -532.8016012   7.899   6.207   9.320  11.481
        Known (#4)                                              Known (#5)
 Connection established between members of the U 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=    74
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -508.0258146     RMS=20.38913523     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   16.15     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 140 RMS= 0.8992 Dev= 3.92% S= 10.40 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.32

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     634 steps. Energy=    -532.6964077       time=       1.54
 Minus side of path:                     625 steps. Energy=    -532.4900529       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6964077 0.34240         -532.3540126 0.13604         -532.4900529  11.291  10.374   1.755  60.968
        Known (#3)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    56   57 from     0.21544E-01 to     0.21742E-01 ref=     2.1325    
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     547.41    
 decide> The unconnected minima in the chain and their distances are:
     2        8.17     6 
 

 tryconnect> Interpolation for minima 2_F and 6_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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     45 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     70 steps, energy/image=    -494.7768549     RMS=10.81212098     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   16.28     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.4320 Dev= 0.89% S= 8.90 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.93
 isnewts> transition state is the same as number        2 energy=     -532.4261688948
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1094.8    
 decide> The unconnected minima in the chain and their distances are:
     2        8.17     6 
 

 tryconnect> Interpolation for minima 2_F and 6_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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     55 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     80 steps, energy/image=    -494.4543826     RMS=8.777862074     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   17.62     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 805 RMS= 0.1664 Dev= 5.21% S= 12.01 time= 37.43
 Following    2 images are candidates for TS:    2   15  
 Converged to TS (number of iterations):         86
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=  12.71
 isnewts> transition state is the same as number        2 energy=     -532.4261688948
 tryconnect> Will not repeat search for TS      1 same as TS      2

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     616 steps. Energy=    -533.4958518       time=       1.50
 Minus side of path:                     766 steps. Energy=    -533.7100298       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4958518  8.0792         -525.4167000  8.2933         -533.7100298  10.186   7.477   8.096  13.216
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    30   31 from     0.12828E-01 to     0.12904E-01 ref=     2.1454    
 checkperc> Increasing con cutoff atoms    57   60 from     0.18317E-01 to     0.18946E-01 ref=     2.1570    
 checkperc> Increasing con cutoff atoms     3    5 from     0.48782E-02 to     0.49890E-02 ref=     2.0653    
 checkperc> Increasing con cutoff atoms    58   59 from     0.17262E-01 to     0.18136E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    58   70 from     0.26507E-01 to     0.27255E-01 ref=     2.1363    
 checkperc> Increasing con cutoff atoms    63   65 from     0.16564E-01 to     0.16599E-01 ref=     2.1474    
 checkperc> Increasing con cutoff atoms    70   74 from     0.35015E-01 to     0.36402E-01 ref=     2.5029    
 checkperc> Increasing con cutoff atoms    75   84 from     0.31196E-01 to     0.31562E-01 ref=     2.1297    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1181.7    
 decide> The unconnected minima in the chain and their distances are:
     2        9.72     4     5        6.39     6 
 

 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=    87
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     38 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     63 steps, energy/image=    -520.3312377     RMS=8.111478319     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   16.81     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.3322 Dev= 1.57% S= 10.10 time= 1.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.19

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     623 steps. Energy=    -531.2229478       time=       1.51
 Minus side of path:                     810 steps. Energy=    -532.9544384       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2229478 0.21263E-04     -531.2229265  1.7315         -532.9544384   8.575   8.369   5.056  21.164
        Known (#2)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    53   58 from     0.68344E-01 to     0.70528E-01 ref=     2.6663    
 checkperc> Increasing con cutoff atoms    56   57 from     0.21742E-01 to     0.21955E-01 ref=     2.1325    
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 5_U and 6_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=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -517.6991480     RMS=11.27805299     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   13.88     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 1.9332 Dev= 6.27% S= 6.93 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.32

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     644 steps. Energy=    -532.5549985       time=       1.56
 Minus side of path:                     660 steps. Energy=    -532.8016012       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5549985 0.13562         -532.4193735 0.38223         -532.8016012   9.625   9.072   1.939  55.197
        *NEW* (Placed in 10)                                    Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     77.751    
 decide> The unconnected minima in the chain and their distances are:
     9        4.10     5    10        2.07     3 
 

 tryconnect> Interpolation for minima 5_U 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=   105
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -518.0941781     RMS=8.710744463     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   12.19     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.1920 Dev= 0.91% S= 4.22 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.41
 isnewts> transition state is the same as number        2 energy=     -532.4261688948
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> Interpolation for minima 3_S and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -522.4126765     RMS=5.507359167     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      3    10 dist=   11.56     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 0.4824 Dev= 5.64% S= 2.61 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.39

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     627 steps. Energy=    -532.5549985       time=       1.53
 Minus side of path:                     651 steps. Energy=    -532.6964077       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5549985  8.3539         -524.2010534  8.4954         -532.6964077   2.891   2.067  59.327   1.804
        Known (#10)                                             Known (#3)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     103.57    
 decide> The unconnected minima in the chain and their distances are:
     9        4.69     4 
 

 tryconnect> Interpolation for minima 4_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=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -524.1819446     RMS=7.665994861     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   12.31     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 0.3720 Dev= 2.55% S= 4.93 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.58

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     589 steps. Energy=    -533.4779847       time=       1.43
 Minus side of path:                     590 steps. Energy=    -532.9544384       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4779847 0.55574         -532.9222451 0.32193E-01     -532.9544384   4.965   4.692  19.280   5.550
        Known (#4)                                              Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -534.2459137  3.5609        -530.6850179  2.0114        -532.6964077   7.899   5.214  24.891   4.299
   8     -532.6964077  8.4954        -524.2010534  8.3539        -532.5549985   2.891   2.067  59.327   1.804
   7     -532.5549985 0.13562        -532.4193735 0.38223        -532.8016012   9.625   9.072   1.939  55.197
   2     -532.8016012 0.37543        -532.4261689  1.0518        -533.4779847   7.899   6.207   9.317  11.485
   9     -533.4779847 0.55574        -532.9222451 0.32193E-01    -532.9544384   4.965   4.692  19.280   5.550
   6     -532.9544384  1.7315        -531.2229265 0.21263E-04    -531.2229478   8.575   8.369   5.056  21.164

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

 Elapsed time=                               152.37
 OPTIM> # of energy calls=                         22 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             45423 time=          90.03 %= 59.1
 OPTIM> # of energy+gradient+Hessian calls=       637 time=          34.88 %= 22.9
