
 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 17:42:14
  [-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:         0.05000       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=    -447.2054352     RMS force=    0.9185263120E-06
 OPTIM> Final energy  =    -447.3521164     RMS force=    0.9173443473E-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      64.60268411    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     38789.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.79     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=   110
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    244 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    269 steps, energy/image=    -420.3832632     RMS=1.081542925     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   37.33     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0461 Dev= 4.35% S= 40.89 time= 32.06
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=  58.21

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1286 steps. Energy=    -447.8667260       time=      14.14
 Minus side of path:                    1499 steps. Energy=    -448.8001847       time=      17.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8667260  4.3367         -443.5300262  5.2702         -448.8001847  38.703  27.184   8.657  25.182
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    13   14 from     0.10661E-01 to     0.10667E-01 ref=     2.2591    
 checkperc> Increasing con cutoff atoms    17   36 from     0.21024E-01 to     0.21504E-01 ref=     2.1367    
 checkperc> Increasing con cutoff atoms    31   34 from     0.91983E-03 to     0.95897E-03 ref=     2.1577    
 checkperc> Increasing con cutoff atoms    52   74 from     0.51185E-01 to     0.51667E-01 ref=     2.4899    
 checkperc> Increasing con cutoff atoms    55   75 from     0.12085     to     0.12226     ref=     3.1545    
 checkperc> Increasing con cutoff atoms    83   84 from     0.75815E-03 to     0.10644E-02 ref=     1.0914    
 checkperc> Increasing con cutoff atoms    85   88 from     0.12568     to     0.12640     ref=     3.1591    
 checkperc> Increasing con cutoff atoms   105  106 from     0.45032E-02 to     0.46184E-02 ref=     1.0142    
 checkperc> Increasing con cutoff atoms   142  151 from     0.50498E-02 to     0.51178E-02 ref=     4.6352    
 checkperc> Increasing con cutoff atoms   146  147 from     0.12804E-02 to     0.14443E-02 ref=     1.4028    
 checkperc> Increasing con cutoff atoms   149  153 from     0.19062E-02 to     0.20755E-02 ref=     2.4440    
 checkperc> Increasing con cutoff atoms   150  151 from     0.64561E-02 to     0.91392E-02 ref=     2.1640    
 checkperc> Increasing con cutoff atoms   150  152 from     0.13711E-01 to     0.15668E-01 ref=     2.4917    
 checkperc> Increasing con cutoff atoms   150  153 from     0.46619E-02 to     0.69972E-02 ref=     3.4239    
 checkperc> Increasing con cutoff atoms   151  153 from     0.93834E-03 to     0.19221E-02 ref=     1.4083    
 checkperc> Increasing con cutoff atoms   182  191 from     0.24852E-02 to     0.25499E-02 ref=     3.5417    
 checkperc> Increasing con cutoff atoms   182  193 from     0.43884E-02 to     0.44092E-02 ref=     2.2199    
 checkperc> Increasing con cutoff atoms    55   74 from     0.14083E-01 to     0.14906E-01 ref=     2.1463    
 checkperc> Increasing con cutoff atoms    64   65 from     0.39347E-03 to     0.44900E-03 ref=     1.4036    
 checkperc> Increasing con cutoff atoms    64   66 from     0.78924E-03 to     0.96420E-03 ref=     2.1603    
 checkperc> Increasing con cutoff atoms    64   68 from     0.71567E-03 to     0.83100E-03 ref=     3.4067    
 checkperc> Increasing con cutoff atoms    65   68 from     0.68414E-03 to     0.97413E-03 ref=     2.1619    
 checkperc> Increasing con cutoff atoms    66   68 from     0.14079E-02 to     0.15852E-02 ref=     2.4980    
 checkperc> Increasing con cutoff atoms    68   69 from     0.27051E-03 to     0.10056E-02 ref=     2.1624    
 checkperc> Increasing con cutoff atoms    68   70 from     0.10493E-02 to     0.20114E-02 ref=     2.4853    
 checkperc> Increasing con cutoff atoms    68   71 from     0.75986E-03 to     0.92932E-03 ref=     3.4239    
 checkperc> Increasing con cutoff atoms    69   70 from     0.32514E-03 to     0.67662E-03 ref=     1.0822    
 checkperc> Increasing con cutoff atoms    69   71 from     0.22069E-03 to     0.54291E-03 ref=     1.4087    
 checkperc> Increasing con cutoff atoms    70   71 from     0.96212E-03 to     0.10888E-02 ref=     2.1605    
 checkperc> Increasing con cutoff atoms    70   73 from     0.26487E-02 to     0.26956E-02 ref=     3.4340    
 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=     62328.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.58     4     3       27.51     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=    39
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    224 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    249 steps, energy/image=    -440.7238904     RMS=.3361539736     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   37.86     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0848 Dev= 1.56% S= 35.35 time= 31.60
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  31.92

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1329 steps. Energy=    -447.6425482       time=      14.46
 Minus side of path:                    1300 steps. Energy=    -447.3521164       time=      13.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.6425482 0.35359         -447.2889543 0.63162E-01     -447.3521164  24.150  23.260   3.604  60.482
        *NEW* (Placed in 5)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    40   44 from     0.24209E-01 to     0.24629E-01 ref=     2.5515    
 checkperc> Increasing con cutoff atoms    40   47 from     0.17796E-01 to     0.17937E-01 ref=     3.4882    
 checkperc> Increasing con cutoff atoms    40   53 from     0.34449E-01 to     0.38258E-01 ref=     2.5437    
 checkperc> Increasing con cutoff atoms    43   48 from     0.56067E-02 to     0.59166E-02 ref=     2.0556    
 checkperc> Increasing con cutoff atoms    50   53 from     0.10687E-01 to     0.12039E-01 ref=     2.0100    
 checkperc> Increasing con cutoff atoms    51   54 from     0.44915E-01 to     0.50776E-01 ref=     2.8677    
 checkperc> Increasing con cutoff atoms   105  106 from     0.46184E-02 to     0.47989E-02 ref=     1.0142    
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    210 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    235 steps, energy/image=    -425.5251370     RMS=3.097534717     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   32.06     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0189 Dev= 1.05% S= 27.81 time= 21.13
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  26.83

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1574 steps. Energy=    -447.7720371       time=      18.24
 Minus side of path:                    1255 steps. Energy=    -447.2054352       time=      12.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.7720371 0.59325         -447.1787887 0.26647E-01     -447.2054352  32.102  29.951   2.030 107.402
        *NEW* (Placed in 6)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    13   14 from     0.10667E-01 to     0.10673E-01 ref=     2.2591    
 checkperc> Increasing con cutoff atoms    17   36 from     0.21504E-01 to     0.21601E-01 ref=     2.1367    
 checkperc> Increasing con cutoff atoms    31   34 from     0.95897E-03 to     0.98021E-03 ref=     2.1577    
 checkperc> Increasing con cutoff atoms    52   74 from     0.51667E-01 to     0.52632E-01 ref=     2.4899    
 checkperc> Increasing con cutoff atoms    55   75 from     0.12226     to     0.12239     ref=     3.1545    
 checkperc> Increasing con cutoff atoms    59   61 from     0.19183E-02 to     0.20356E-02 ref=     2.1643    
 checkperc> Increasing con cutoff atoms    83   84 from     0.10644E-02 to     0.10721E-02 ref=     1.0914    
 checkperc> Increasing con cutoff atoms   146  147 from     0.14443E-02 to     0.18363E-02 ref=     1.4028    
 checkperc> Increasing con cutoff atoms   179  183 from     0.38031E-02 to     0.41922E-02 ref=     3.2008    
 checkperc> Increasing con cutoff atoms   185  191 from     0.47820E-02 to     0.49335E-02 ref=     2.8188    
 checkperc> Increasing con cutoff atoms   185  192 from     0.74820E-02 to     0.76582E-02 ref=     3.8967    
 checkperc> Increasing con cutoff atoms   186  192 from     0.75615E-02 to     0.75635E-02 ref=     4.9776    
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     8514.8    
 decide> The unconnected minima in the chain and their distances are:
     5       19.69     4     3        9.47     6 
 

 tryconnect> Interpolation for minima 4_U and 5_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=   109
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    110 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    135 steps, energy/image=    -440.9297914     RMS=.4953515876     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   24.91     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.0524 Dev= 0.94% S= 19.94 time= 12.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=  51.18

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    2326 steps. Energy=    -451.5844074       time=      33.06
 Minus side of path:                    1229 steps. Energy=    -447.6425482       time=      12.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5844074  3.9419         -447.6424828 0.65387E-04     -447.6425482  35.262  34.770   2.641  82.548
        *NEW* (Placed in 7)                                     Known (#5)
 checkperc> Increasing con cutoff atoms    40   53 from     0.38258E-01 to     0.39124E-01 ref=     2.5437    
 checkperc> Increasing con cutoff atoms    43   48 from     0.59166E-02 to     0.60858E-02 ref=     2.0556    
 checkperc> Increasing con cutoff atoms    50   53 from     0.12039E-01 to     0.12371E-01 ref=     2.0100    
 checkperc> Increasing con cutoff atoms    51   54 from     0.50776E-01 to     0.52021E-01 ref=     2.8677    
 checkperc> Increasing con cutoff atoms    54   58 from     0.90080E-02 to     0.11580E-01 ref=     2.1528    
 checkperc> Increasing con cutoff atoms    57   65 from     0.41553E-01 to     0.41739E-01 ref=     5.7596    
 checkperc> Increasing con cutoff atoms    62   65 from     0.45811E-02 to     0.46672E-02 ref=     2.5503    
 checkperc> Increasing con cutoff atoms    62   66 from     0.70417E-02 to     0.81914E-02 ref=     2.8877    
 checkperc> Increasing con cutoff atoms    63   64 from     0.16163E-02 to     0.16429E-02 ref=     2.1305    
 checkperc> Increasing con cutoff atoms    63   65 from     0.66563E-02 to     0.66603E-02 ref=     2.9256    
 checkperc> Increasing con cutoff atoms    63   66 from     0.99848E-02 to     0.12524E-01 ref=     2.8826    
 checkperc> Increasing con cutoff atoms    64   69 from     0.28680E-02 to     0.28930E-02 ref=     2.7873    
 checkperc> Increasing con cutoff atoms    65   66 from     0.40834E-03 to     0.13805E-02 ref=     1.0810    
 checkperc> Increasing con cutoff atoms    66   67 from     0.10355E-02 to     0.26930E-02 ref=     2.1647    
 checkperc> Increasing con cutoff atoms    66   68 from     0.15852E-02 to     0.39572E-02 ref=     2.4980    
 checkperc> Increasing con cutoff atoms    66   70 from     0.20730E-02 to     0.21197E-02 ref=     4.3096    
 checkperc> Increasing con cutoff atoms    67   68 from     0.15304E-03 to     0.31532E-03 ref=     1.0827    
 checkperc> Increasing con cutoff atoms   108  110 from     0.15206E-01 to     0.15463E-01 ref=     2.1306    
 checkperc> Increasing con cutoff atoms   172  176 from     0.30335E-01 to     0.33416E-01 ref=     2.4479    
 checkperc> Increasing con cutoff atoms   189  190 from     0.21605E-02 to     0.22059E-02 ref=     1.0804    
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 3_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=   195
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -442.8623756     RMS=.3465331641     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   19.78     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.0382 Dev= 0.20% S= 9.48 time= 6.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  25.04

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1244 steps. Energy=    -447.7720371       time=      12.89
 Minus side of path:                    1268 steps. Energy=    -447.8667260       time=      13.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.7720371 0.35594E-01     -447.7364433 0.13028         -447.8667260   9.542   9.472   3.730  58.440
        Known (#6)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     15325.    
 decide> The unconnected minima in the chain and their distances are:
     5       19.69     4 
 

 tryconnect> Interpolation for minima 4_S and 5_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   109
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    110 fraction=    0.990000 images=    15 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    135 steps, energy/image=    -441.0155627     RMS=.5534602259     images=  15
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   28.22     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0127 Dev= 4.61% S= 22.19 time= 138.42
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=  32.83

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1331 steps. Energy=    -448.8001847       time=      14.43
 Minus side of path:                    1316 steps. Energy=    -447.6425482       time=      14.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8001847  1.1913         -447.6088554 0.33693E-01     -447.6425482  22.492  19.707   1.888 115.469
        Known (#4)                                              Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -447.2054352 0.26647E-01    -447.1787887 0.59325        -447.7720371  32.102  29.951   2.030 107.402
   5     -447.7720371 0.35594E-01    -447.7364433 0.13028        -447.8667260   9.542   9.472   3.730  58.440
   1     -447.8667260  4.3367        -443.5300262  5.2702        -448.8001847  38.703  27.184   8.657  25.182
   6     -448.8001847  1.1913        -447.6088554 0.33693E-01    -447.6425482  22.492  19.707   1.888 115.469
   2     -447.6425482 0.35359        -447.2889543 0.63162E-01    -447.3521164  24.150  23.260   3.604  60.482

 Number of TS in the path       =      5
 Number of cycles               =      4

 Elapsed time=                               670.90
 OPTIM> # of energy calls=                         12 time=           0.09 %=  0.0
 OPTIM> # of energy+gradient calls=             58319 time=         431.54 %= 64.3
 OPTIM> # of energy+gradient+Hessian calls=       304 time=          89.80 %= 13.4
