
 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 22:15:14
  [-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 = 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=    -537.7713546     RMS force=    0.9998233365E-06
 OPTIM> Final energy  =    -537.7085083     RMS force=    0.9370835789E-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      60.30024500    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4566.1    
 decide> The unconnected minima in the chain and their distances are:
     2       16.53     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=    68
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    209 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    234 steps, energy/image=    -525.3557676     RMS=1.073182494     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   22.21     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.8811 Dev= 2.10% S= 22.58 time= 2.58
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.41

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     791 steps. Energy=    -537.3889952       time=       2.06
 Minus side of path:                     657 steps. Energy=    -538.0600999       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.3889952  4.1989         -533.1900671  4.8700         -538.0600999  21.235  16.195   4.856  22.035
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    54   57 from     0.53273E-01 to     0.53569E-01 ref=     2.8309    
 checkperc> Increasing con cutoff atoms    56   57 from     0.20427E-01 to     0.21541E-01 ref=     2.1299    
 checkperc> Increasing con cutoff atoms    57   71 from     0.22962E-01 to     0.23457E-01 ref=     2.4110    
 checkperc> Increasing con cutoff atoms    57   73 from     0.68510E-01 to     0.69940E-01 ref=     2.6001    
 checkperc> Increasing con cutoff atoms    70   73 from     0.17256E-01 to     0.17417E-01 ref=     2.0280    
 checkperc> Increasing con cutoff atoms     5    6 from     0.69247E-03 to     0.69520E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    57   74 from     0.33785E-01 to     0.34827E-01 ref=     3.8641    
 checkperc> Increasing con cutoff atoms    86   90 from     0.42722E-01 to     0.43529E-01 ref=     2.4901    
 checkperc> Increasing con cutoff atoms    88   92 from     0.90205E-02 to     0.93749E-02 ref=     2.1492    
 checkperc> Increasing con cutoff atoms    89   92 from     0.13232     to     0.57255     ref=     2.4716    
 checkperc> Increasing con cutoff atoms    90   91 from     0.81833E-03 to     0.24016E-02 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    90   93 from     0.46976E-02 to     0.48971E-02 ref=     1.5220    
 checkperc> Increasing con cutoff atoms    91   93 from     0.10189E-01 to     0.26995E-01 ref=     2.1427    
 checkperc> Increasing con cutoff atoms    91   98 from     0.14513E-01 to     0.46215E-01 ref=     4.8155    
 checkperc> Increasing con cutoff atoms    91   99 from     0.19347E-01 to     0.48282E-01 ref=     6.1502    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     9132.3    
 decide> The unconnected minima in the chain and their distances are:
     2       16.53     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    68
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    218 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    243 steps, energy/image=    -527.5564738     RMS=1.404251225     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   29.87     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.1218 Dev= 5.75% S= 28.95 time= 38.42
 Following    3 images are candidates for TS:    7   10   14  
 Converged to TS (number of iterations):         82
 Converged to TS (number of iterations):         79
 Converged to TS (number of iterations):         57
 DNEB run yielded 3 true transition state(s) time=  23.32

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     590 steps. Energy=    -536.5541549       time=       1.75
 Minus side of path:                     629 steps. Energy=    -536.8666959       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5541549 0.11420         -536.4399502 0.42675         -536.8666959  12.125  11.906   2.815  38.008
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms     5    6 from     0.69520E-03 to     0.10345E-02 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    10   22 from     0.34114E-01 to     0.34809E-01 ref=     2.4988    
 checkperc> Increasing con cutoff atoms    11   12 from     0.11013E-01 to     0.12354E-01 ref=     2.1353    
 checkperc> Increasing con cutoff atoms    56   57 from     0.21541E-01 to     0.21862E-01 ref=     2.1299    
 checkperc> Increasing con cutoff atoms    57   71 from     0.23457E-01 to     0.24397E-01 ref=     2.4110    
 checkperc> Increasing con cutoff atoms    57   74 from     0.34827E-01 to     0.36669E-01 ref=     3.8641    
 checkperc> Increasing con cutoff atoms    62   63 from     0.16971E-02 to     0.17090E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms    84   85 from     0.30783E-02 to     0.53112E-02 ref=     1.2358    
 checkperc> Increasing con cutoff atoms    89   90 from     0.19364E-01 to     0.21359E-01 ref=     2.1330    
 checkperc> Increasing con cutoff atoms    92   93 from     0.16632E-01 to     0.19787E-01 ref=     2.1253    
 checkperc> Increasing con cutoff atoms    95   96 from     0.29941E-02 to     0.30742E-02 ref=     2.1629    
 checkperc> Increasing con cutoff atoms    95   97 from     0.86708E-02 to     0.12007E-01 ref=     2.4923    
 checkperc> Increasing con cutoff atoms    96  103 from     0.35471E-02 to     0.43788E-02 ref=     2.8183    
 checkperc> Increasing con cutoff atoms    96  104 from     0.34849E-02 to     0.41812E-02 ref=     3.9011    
 checkperc> Increasing con cutoff atoms    97   98 from     0.55730E-02 to     0.86533E-02 ref=     2.1614    
 checkperc> Increasing con cutoff atoms    97   99 from     0.20717E-01 to     0.25014E-01 ref=     2.6440    
 checkperc> Increasing con cutoff atoms    97  101 from     0.45080E-02 to     0.69631E-02 ref=     3.4204    
 checkperc> Increasing con cutoff atoms    97  103 from     0.47639E-02 to     0.55417E-02 ref=     3.8985    
 checkperc> Increasing con cutoff atoms    97  104 from     0.45949E-02 to     0.56064E-02 ref=     4.9814    
 checkperc> Increasing con cutoff atoms   101  102 from     0.18279E-02 to     0.18844E-02 ref=     1.0796    
 checkperc> Increasing con cutoff atoms     1    3 from     0.39058E-03 to     0.50497E-03 ref=     1.0081    
 checkperc> Increasing con cutoff atoms     1    6 from     0.34086E-02 to     0.74997E-02 ref=     2.1145    
 checkperc> Increasing con cutoff atoms     2    3 from     0.23230E-02 to     0.33295E-02 ref=     1.6379    
 checkperc> Increasing con cutoff atoms     2    5 from     0.42876E-02 to     0.69855E-02 ref=     2.0638    
 checkperc> Increasing con cutoff atoms     2    8 from     0.29496E-01 to     0.38623E-01 ref=     2.7046    
 checkperc> Increasing con cutoff atoms     4    6 from     0.34742E-02 to     0.69825E-02 ref=     2.9545    
 checkperc> Increasing con cutoff atoms    36   38 from     0.30701E-02 to     0.31142E-02 ref=     1.3404    
 checkperc> Increasing con cutoff atoms    59   63 from     0.12798E-01 to     0.13055E-01 ref=     2.1630    
 checkperc> Increasing con cutoff atoms    62   63 from     0.17090E-02 to     0.17111E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms    74   76 from     0.65539E-02 to     0.65669E-02 ref=     1.5434    
 checkperc> Increasing con cutoff atoms    76   80 from     0.18096E-01 to     0.18125E-01 ref=     2.4124    
 checkperc> Increasing con cutoff atoms    93   96 from     0.44620E-02 to     0.47249E-02 ref=     2.4447    
 checkperc> Increasing con cutoff atoms    96   98 from     0.15124E-02 to     0.15702E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    96  103 from     0.43788E-02 to     0.50115E-02 ref=     2.8183    
 checkperc> Increasing con cutoff atoms    96  104 from     0.41812E-02 to     0.49575E-02 ref=     3.9011    
 checkperc> Increasing con cutoff atoms    97  103 from     0.55417E-02 to     0.72156E-02 ref=     3.8985    
 checkperc> Increasing con cutoff atoms    97  104 from     0.56064E-02 to     0.75123E-02 ref=     4.9814    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     624 steps. Energy=    -537.3686345       time=       1.59
 Minus side of path:                     690 steps. Energy=    -537.2783242       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.3686345 0.34898         -537.0196542 0.25867         -537.2783242   8.462   7.029   9.279  11.532
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms     5    7 from     0.62368E-03 to     0.77140E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    28   32 from     0.13108E-01 to     0.13140E-01 ref=     2.4133    
 checkperc> Increasing con cutoff atoms    29   30 from     0.71871E-02 to     0.73828E-02 ref=     1.7586    
 checkperc> Increasing con cutoff atoms    76   80 from     0.18125E-01 to     0.19967E-01 ref=     2.4124    
 checkperc> Increasing con cutoff atoms    86   90 from     0.43529E-01 to     0.49880E-01 ref=     2.4901    
 checkperc> Increasing con cutoff atoms    89   92 from     0.57255     to     0.57263     ref=     2.4716    
 checkperc> Increasing con cutoff atoms    90   93 from     0.48971E-02 to     0.52389E-02 ref=     1.5220    
 checkperc> Increasing con cutoff atoms    91   93 from     0.26995E-01 to     0.28655E-01 ref=     2.1427    
 checkperc> Increasing con cutoff atoms    91   98 from     0.46215E-01 to     0.52897E-01 ref=     4.8155    
 checkperc> Increasing con cutoff atoms    91   99 from     0.48282E-01 to     0.55314E-01 ref=     6.1502    
 checkperc> Increasing con cutoff atoms   101  102 from     0.18844E-02 to     0.19186E-02 ref=     1.0796    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     623 steps. Energy=    -538.0300290       time=       1.73
 Minus side of path:                     621 steps. Energy=    -538.4403292       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0300290  3.2378         -534.7921804  3.6481         -538.4403292  15.956  12.875   4.779  22.390
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    88   92 from     0.93749E-02 to     0.93897E-02 ref=     2.1492    
 checkperc> Increasing con cutoff atoms    90   91 from     0.24016E-02 to     0.25334E-02 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    96   97 from     0.17270E-02 to     0.17955E-02 ref=     1.0797    
 checkperc> Increasing con cutoff atoms    26   27 from     0.19303E-02 to     0.22084E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    70   73 from     0.17417E-01 to     0.17635E-01 ref=     2.0280    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     2851.1    
 decide> The unconnected minima in the chain and their distances are:
     2       10.98     6     6       11.42     1 
 

 tryconnect> Interpolation for minima 2_F 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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    217 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    242 steps, energy/image=    -519.3337812     RMS=1.210515711     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   16.12     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4306 Dev= 1.22% S= 17.62 time= 1.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.34

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     605 steps. Energy=    -537.0557739       time=       1.64
 Minus side of path:                     550 steps. Energy=    -537.7085083       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.0557739  2.8249         -534.2308809  3.4776         -537.7085083  16.676  13.678   3.765  28.416
        *NEW* (Placed in 11)                                    Known (#2)
 checkperc> Increasing con cutoff atoms     2    6 from     0.20285E-01 to     0.21519E-01 ref=     2.4129    
 checkperc> Increasing con cutoff atoms     2    7 from     0.42727E-02 to     0.43923E-02 ref=     2.9555    
 checkperc> Increasing con cutoff atoms     5    8 from     0.27949E-02 to     0.28365E-02 ref=     1.5227    
 checkperc> Increasing con cutoff atoms    12   14 from     0.41805E-02 to     0.43804E-02 ref=     1.5428    
 checkperc> Increasing con cutoff atoms    28   30 from     0.13205E-02 to     0.13236E-02 ref=     1.0901    
 checkperc> Increasing con cutoff atoms    29   30 from     0.73828E-02 to     0.73948E-02 ref=     1.7586    
 checkperc> Increasing con cutoff atoms    71   74 from     0.56819E-01 to     0.62295E-01 ref=     2.8495    
 checkperc> Increasing con cutoff atoms    72   76 from     0.39426E-01 to     0.41895E-01 ref=     2.4666    
 checkperc> Increasing con cutoff atoms    72   84 from     0.51715E-01 to     0.60322E-01 ref=     2.5280    
 checkperc> Increasing con cutoff atoms    86   90 from     0.49880E-01 to     0.51871E-01 ref=     2.4901    
 checkperc> Increasing con cutoff atoms    89   92 from     0.57263     to     0.57293     ref=     2.4716    
 checkperc> Increasing con cutoff atoms    90   93 from     0.52389E-02 to     0.55032E-02 ref=     1.5220    
 checkperc> Increasing con cutoff atoms    91   93 from     0.28655E-01 to     0.32289E-01 ref=     2.1427    
 checkperc> Increasing con cutoff atoms    91   98 from     0.52897E-01 to     0.63655E-01 ref=     4.8155    
 checkperc> Increasing con cutoff atoms    91   99 from     0.55314E-01 to     0.64184E-01 ref=     6.1502    
 Unconnected minimum 11 found its way to F 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=    76
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     80 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    105 steps, energy/image=    -524.8922474     RMS=5.806041441     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   19.08     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.1674 Dev= 1.31% S= 12.01 time= 1.86
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.75

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     870 steps. Energy=    -538.4403292       time=       2.69
 Minus side of path:                     808 steps. Energy=    -536.8666959       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.4403292  2.1110         -536.3293041 0.53739         -536.8666959  20.210  13.435   2.696  39.693
        *NEW* (Placed in 12)                                    Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      5 missing connections, weight=     2910.8    
 decide> The unconnected minima in the chain and their distances are:
    11       11.13     7     8        5.45     4     4        1.83     9    10        9.91    12    12        7.07     1 
 

 tryconnect> Interpolation for minima 7_U and 11_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=    85
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     78 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    103 steps, energy/image=    -528.9487369     RMS=1.875986193     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   13.28     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.5182 Dev= 0.84% S= 12.01 time= 0.68
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   9.11

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     620 steps. Energy=    -537.3602234       time=       1.52
 Minus side of path:                     697 steps. Energy=    -537.2472737       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.3602234 0.34754         -537.0126846 0.23459         -537.2472737   8.207   6.842   9.992  10.708
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms     5    7 from     0.77140E-03 to     0.77351E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms    28   32 from     0.13140E-01 to     0.13175E-01 ref=     2.4133    
 checkperc> Increasing con cutoff atoms    76   80 from     0.19967E-01 to     0.19973E-01 ref=     2.4124    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 8_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=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -532.2422648     RMS=.1637481996     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   7.367     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.4741 Dev= 1.89% S= 5.98 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.51

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     592 steps. Energy=    -538.0851254       time=       1.49
 Minus side of path:                     573 steps. Energy=    -537.3206715       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0851254 0.86126         -537.2238681 0.96803E-01     -537.3206715   5.954   5.411  19.094   5.604
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms    10   17 from     0.23519E-01 to     0.24756E-01 ref=     3.8324    
 checkperc> Increasing con cutoff atoms    10   22 from     0.34809E-01 to     0.36270E-01 ref=     2.4988    
 checkperc> Increasing con cutoff atoms    12   17 from     0.28060E-01 to     0.28770E-01 ref=     2.5743    
 checkperc> Increasing con cutoff atoms    55   57 from     0.54815E-02 to     0.55541E-02 ref=     1.4718    
 checkperc> Increasing con cutoff atoms    56   57 from     0.21862E-01 to     0.22205E-01 ref=     2.1299    
 checkperc> Increasing con cutoff atoms    12   17 from     0.28770E-01 to     0.30362E-01 ref=     2.5743    
 checkperc> Increasing con cutoff atoms    88   92 from     0.93897E-02 to     0.94220E-02 ref=     2.1492    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 9_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     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -532.3580223     RMS=.6993823586     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   8.157     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 0.9364 Dev= 9.02% S= 2.37 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=   2.39

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     593 steps. Energy=    -538.0600999       time=       1.51
 Minus side of path:                     611 steps. Energy=    -538.0300290       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0600999  8.7093         -529.3508410  8.6792         -538.0300290   2.451   1.834  91.804   1.166
        Known (#4)                                              Known (#9)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair    10   12 are the same - checking distance ...

 tryconnect> Interpolation for minima 10_U and 12_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    635 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    660 steps, energy/image=    -457.3223056     RMS=23.85874078     images=   2
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     10    12 dist=   19.82     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.1961 Dev= 2.15% S= 17.08 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.31
 isnewts> transition state is the same as number        4 energy=     -534.7921803556
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     626 steps. Energy=    -538.0300290       time=       1.56
 Minus side of path:                     611 steps. Energy=    -538.4403292       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0300290  3.2378         -534.7921804  3.6481         -538.4403292  15.956  12.875   4.776  22.403
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 12_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=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -525.4027220     RMS=7.291919463     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   14.52     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.1692 Dev= 0.57% S= 7.40 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.81

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     589 steps. Energy=    -537.7713546       time=       1.42
 Minus side of path:                     744 steps. Energy=    -538.4403292       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7713546 0.74634E-01     -537.6967209 0.74361         -538.4403292   7.690   7.076   5.380  19.887
        Known (#1)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2711.4    
 decide> The unconnected minima in the chain and their distances are:
     2       10.98     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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    729 fraction=    0.990000 images=    15 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    754 steps, energy/image=    -523.6519952     RMS=2.763320317     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   24.55     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.3927 Dev= 5.77% S= 25.91 time= 37.80
 Following    3 images are candidates for TS:    6   14   22  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         25
 DNEB run yielded 3 true transition state(s) time=  12.27

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     588 steps. Energy=    -536.9760923       time=       1.41
 Minus side of path:                     652 steps. Energy=    -537.0557739       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.9760923  2.5552         -534.4209134  2.6349         -537.0557739  19.866  16.228   5.167  20.707
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 checkperc> Increasing con cutoff atoms     5   12 from     0.99052E-02 to     0.10092E-01 ref=     3.8524    
 checkperc> Increasing con cutoff atoms     8   12 from     0.18784E-01 to     0.19300E-01 ref=     2.4953    
 checkperc> Increasing con cutoff atoms     9   10 from     0.49838E-02 to     0.53101E-02 ref=     2.2523    
 checkperc> Increasing con cutoff atoms     9   12 from     0.38212E-01 to     0.39459E-01 ref=     2.8554    
 checkperc> Increasing con cutoff atoms    14   15 from     0.94683E-03 to     0.95236E-03 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    88  100 from     0.14449     to     0.20253     ref=     6.9537    
 checkperc> Increasing con cutoff atoms    89   90 from     0.21359E-01 to     0.22203E-01 ref=     2.1330    
 checkperc> Increasing con cutoff atoms    92   98 from     0.53301E-01 to     0.54916E-01 ref=     4.7896    
 checkperc> Increasing con cutoff atoms    92   99 from     0.62288E-01 to     0.63270E-01 ref=     6.1255    
 checkperc> Increasing con cutoff atoms    95   98 from     0.28810E-02 to     0.34297E-02 ref=     3.4244    
 checkperc> Increasing con cutoff atoms    90  101 from     0.17544E-01 to     0.18413E-01 ref=     3.8464    
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     611 steps. Energy=    -537.0557739       time=       1.48
 Minus side of path:                     560 steps. Energy=    -537.7085083       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.0557739  2.8249         -534.2308809  3.4776         -537.7085083  16.675  13.678   3.767  28.407
        Known (#18)                                             *NEW* (Placed in 19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     541 steps. Energy=    -536.8666959       time=       1.28
 Minus side of path:                     565 steps. Energy=    -537.7085083       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.8666959 0.10530E-01     -536.8561663 0.85234         -537.7085083   5.038   4.871   4.701  22.761
        Known (#6)                                              Known (#19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7.0024    
 decide> The unconnected minima in the chain and their distances are:
     2        1.91    17 
 

 tryconnect> Interpolation for minima 2_F and 17_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=   106
 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=    -531.3985425     RMS=1.129864105     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      2    17 dist=   11.87     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 0.4460 Dev= 5.71% S= 2.47 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   1.96

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     534 steps. Energy=    -536.9760923       time=       1.27
 Minus side of path:                     532 steps. Energy=    -537.7085083       time=       1.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.9760923  7.4565         -529.5196074  8.1889         -537.7085083   2.568   1.912  78.770   1.358
        Known (#17)                                             Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -537.7713546 0.74634E-01    -537.6967209 0.74361        -538.4403292   7.690   7.076   5.380  19.887
   6     -538.4403292  2.1110        -536.3293041 0.53739        -536.8666959  20.210  13.435   2.696  39.693
  14     -536.8666959 0.10530E-01    -536.8561663 0.85234        -537.7085083   5.038   4.871   4.701  22.761
  13     -537.7085083  3.4776        -534.2308809  2.8249        -537.0557739  16.675  13.678   3.767  28.407
  12     -537.0557739  2.6349        -534.4209134  2.5552        -536.9760923  19.866  16.228   5.167  20.707
  15     -536.9760923  7.4565        -529.5196074  8.1889        -537.7085083   2.568   1.912  78.770   1.358

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

 Elapsed time=                               231.02
 OPTIM> # of energy calls=                         22 time=           0.05 %=  0.0
 OPTIM> # of energy+gradient calls=             72205 time=         145.44 %= 63.0
 OPTIM> # of energy+gradient+Hessian calls=       736 time=          42.35 %= 18.3
