
 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 22:11:23
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -531.0522576     RMS force=    0.8695091234E-06
 OPTIM> Final energy  =    -530.4518844     RMS force=    0.9466231169E-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      149.5024483    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     19051.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.56     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=    52
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    311 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    336 steps, energy/image=    -518.3908624     RMS=2.452149408     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   42.30     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.2483 Dev= 2.50% S= 42.83 time= 10.34
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   8.04

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     816 steps. Energy=    -531.0120926       time=       2.37
 Minus side of path:                     638 steps. Energy=    -532.4532641       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0120926  1.7903         -529.2217993  3.2315         -532.4532641  18.705  10.845  16.288   6.569
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    55   59 from     0.46528E-01 to     0.48337E-01 ref=     2.4592    
 checkperc> Increasing con cutoff atoms    99  101 from     0.10272E-01 to     0.10783E-01 ref=     2.4037    
 checkperc> Increasing con cutoff atoms    99  103 from     0.74436E-02 to     0.86061E-02 ref=     3.6869    
 checkperc> Increasing con cutoff atoms    40   45 from     0.40636E-01 to     0.44562E-01 ref=     2.6033    
 checkperc> Increasing con cutoff atoms    45   50 from     0.11412E-01 to     0.12161E-01 ref=     2.4588    
 checkperc> Increasing con cutoff atoms    45   51 from     0.39300E-01 to     0.40461E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    48   51 from     0.15637E-01 to     0.15958E-01 ref=     2.0285    
 checkperc> Increasing con cutoff atoms    49   51 from     0.77608E-02 to     0.78622E-02 ref=     3.1099    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     16259.    
 decide> The unconnected minima in the chain and their distances are:
     2        7.86     3     3       24.96     1 
 

 tryconnect> Interpolation for minima 2_F 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=    89
 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=    -520.6550499     RMS=1.073625882     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   8.490     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4187 Dev= 0.16% S= 8.27 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.39

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     595 steps. Energy=    -531.2468759       time=       1.70
 Minus side of path:                     594 steps. Energy=    -531.0120926       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2468759 0.52149         -530.7253829 0.28671         -531.0120926   4.741   4.262   8.991  11.901
        *NEW* (Placed in 5)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    40   41 from     0.15656E-02 to     0.19098E-02 ref=     1.0922    
 checkperc> Increasing con cutoff atoms    42   45 from     0.26891E-02 to     0.26969E-02 ref=     1.5408    
 checkperc> Increasing con cutoff atoms    42   48 from     0.29895E-01 to     0.31763E-01 ref=     2.5699    
 checkperc> Increasing con cutoff atoms    46   47 from     0.94403E-02 to     0.10428E-01 ref=     1.7558    
 checkperc> Increasing con cutoff atoms    88  100 from     0.14449     to     0.14527     ref=     6.9537    
 checkperc> Increasing con cutoff atoms    93  100 from     0.18534E-01 to     0.19043E-01 ref=     4.6440    
 Connection established between members of the U 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=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    302 fraction=    0.990000 images=     5 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    327 steps, energy/image=    -507.8517914     RMS=1.543423091     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   37.54     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 385 RMS= 0.0563 Dev= 2.13% S= 36.33 time= 8.78
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        244
 DNEB run yielded 1 true transition state(s) time=  28.39

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     597 steps. Energy=    -530.8330561       time=       1.48
 Minus side of path:                     976 steps. Energy=    -534.0997147       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8330561 0.19464E-02     -530.8311097  3.2686         -534.0997147  14.444  13.471   2.736  39.114
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    24   37 from     0.51632E-01 to     0.55329E-01 ref=     3.6360    
 checkperc> Increasing con cutoff atoms    59   61 from     0.25622E-02 to     0.27510E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms    23   24 from     0.11753E-01 to     0.13119E-01 ref=     2.2454    
 checkperc> Increasing con cutoff atoms    23   26 from     0.42667E-01 to     0.43802E-01 ref=     2.8275    
 checkperc> Increasing con cutoff atoms    31   32 from     0.12875E-02 to     0.17055E-02 ref=     1.2256    
 checkperc> Increasing con cutoff atoms    36   39 from     0.92822E-02 to     0.97386E-02 ref=     2.0224    
 checkperc> Increasing con cutoff atoms    39   40 from     0.14658E-01 to     0.15578E-01 ref=     2.1358    
 checkperc> Increasing con cutoff atoms    78   79 from     0.14428E-01 to     0.16364E-01 ref=     2.1424    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     13017.    
 decide> The unconnected minima in the chain and their distances are:
     2        7.95     5     3        9.24     6     6       22.59     1 
 

 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=    94
 intlbfgs> Freezing     92 atoms
 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=    -524.2536119     RMS=1.170966520     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   11.33     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.4648 Dev= 1.28% S= 8.69 time= 0.64
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=   8.84

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     676 steps. Energy=    -531.3543727       time=       1.81
 Minus side of path:                     588 steps. Energy=    -530.4518844       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3543727  1.1384         -530.2159814 0.23590         -530.4518844   6.887   5.827  12.370   8.650
        *NEW* (Placed in 8)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    40   45 from     0.44562E-01 to     0.45062E-01 ref=     2.6033    
 checkperc> Increasing con cutoff atoms    45   50 from     0.12161E-01 to     0.12737E-01 ref=     2.4588    
 checkperc> Increasing con cutoff atoms    45   51 from     0.40461E-01 to     0.40716E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    48   51 from     0.15958E-01 to     0.16114E-01 ref=     2.0285    
 checkperc> Increasing con cutoff atoms    57   70 from     0.57599E-02 to     0.60322E-02 ref=     1.5439    
 Unconnected minimum 8 found its way to F set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     585 steps. Energy=    -531.2468759       time=       1.44
 Minus side of path:                     625 steps. Energy=    -531.8544326       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2468759 0.53874         -530.7081347  1.1463         -531.8544326   9.665   8.647   6.058  17.663
        Known (#5)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    45   48 from     0.33066E-02 to     0.33971E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    45   49 from     0.13298E-01 to     0.13577E-01 ref=     2.4214    
 checkperc> Increasing con cutoff atoms    55   56 from     0.27783E-02 to     0.29184E-02 ref=     1.0127    
 checkperc> Increasing con cutoff atoms    70   71 from     0.20788E-02 to     0.21040E-02 ref=     1.2327    
 checkperc> Increasing con cutoff atoms    74   84 from     0.61693E-02 to     0.66123E-02 ref=     1.5477    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U 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=    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=    -519.8335373     RMS=6.413650903     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   15.63     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.1262 Dev= 1.17% S= 9.39 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=  11.83
 isnewts> transition state is the same as number        3 energy=     -530.8311097031
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     621 steps. Energy=    -530.8330561       time=       1.55
 Minus side of path:                    1010 steps. Energy=    -534.0997147       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8330561 0.19464E-02     -530.8311097  3.2686         -534.0997147  14.450  13.475   2.699  39.642
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    312 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    337 steps, energy/image=    -510.1155365     RMS=2.230176190     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   32.50     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 315 RMS= 0.1974 Dev= 2.29% S= 33.60 time= 5.76
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.25

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     711 steps. Energy=    -531.9562403       time=       1.81
 Minus side of path:                     742 steps. Energy=    -531.4088908       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9562403  5.0130         -526.9432186  4.4657         -531.4088908  21.109  14.114  10.140  10.552
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     7307.9    
 decide> The unconnected minima in the chain and their distances are:
     8        5.52     3     5       11.41     6     6       15.63    11    10       12.02     1 
 

 tryconnect> Interpolation for minima 3_U and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -522.7178193     RMS=.8953059969     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   6.193     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3439 Dev= 0.11% S= 6.02 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   7.23

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     597 steps. Energy=    -531.0120926       time=       1.46
 Minus side of path:                     615 steps. Energy=    -530.8833435       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0120926 0.22896         -530.7831363 0.10021         -530.8833435   7.927   7.716   7.165  14.933
        Known (#3)                                              *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    94  104 from     0.27168E-02 to     0.29342E-02 ref=     3.4194    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U 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=    73
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     52 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     77 steps, energy/image=    -497.5103921     RMS=18.71525795     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   18.26     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.1531 Dev= 1.24% S= 11.71 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.98
 isnewts> transition state is the same as number        2 energy=     -530.7253828971
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     613 steps. Energy=    -531.2468759       time=       1.51
 Minus side of path:                     591 steps. Energy=    -531.0120926       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2468759 0.52149         -530.7253829 0.28671         -531.0120926   4.741   4.262   8.992  11.899
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_U and 11_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=    68
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    173 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    198 steps, energy/image=    -519.2915312     RMS=1.388593372     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      6    11 dist=   20.46     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1031 Dev= 1.46% S= 21.59 time= 2.57
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   8.00

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     846 steps. Energy=    -531.9562403       time=       2.25
 Minus side of path:                     653 steps. Energy=    -532.4532641       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9562403  1.3867         -530.5695584  1.8837         -532.4532641  30.689  26.117   6.321  16.928
        *NEW* (Placed in 13)                                    Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    333 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    358 steps, energy/image=    -514.5090011     RMS=2.326743587     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   18.86     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2865 Dev= 1.76% S= 19.96 time= 1.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.97

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     632 steps. Energy=    -531.0522576       time=       1.58
 Minus side of path:                     662 steps. Energy=    -531.9562403       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0522576  4.5663         -526.4860056  5.4702         -531.9562403  11.179   6.823  28.562   3.746
        *NEW* (Placed in 14)                                    Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     496.09    
 decide> The unconnected minima in the chain and their distances are:
     8        5.63     5    13        6.81     1 
 

 tryconnect> Interpolation for minima 5_U and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     40 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     65 steps, energy/image=    -508.2573401     RMS=10.82687276     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   14.12     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.3176 Dev= 1.71% S= 6.54 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.77
 isnewts> transition state is the same as number        2 energy=     -530.7253828971
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> Interpolation for minima 1_S and 13_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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     66 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     91 steps, energy/image=    -525.5619365     RMS=1.161475960     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      1    13 dist=   9.904     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9457 Dev= 2.35% S= 8.95 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.27

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     624 steps. Energy=    -531.0522576       time=       1.55
 Minus side of path:                     635 steps. Energy=    -531.4901714       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0522576 0.17362         -530.8786356 0.61154         -531.4901714   7.120   5.840  27.653   3.869
        Known (#1)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     351.77    
 decide> The unconnected minima in the chain and their distances are:
     8        5.52     3    13        2.47    15 
 

 tryconnect> Interpolation for minima 3_U and 8_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=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -506.6625771     RMS=2.698383902     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   15.29     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      99.05971092    
 Double-ended search iterations= 805 RMS= 2.4184 Dev= 6.64% S= 7.01 time= 37.72
 Following    2 images are candidates for TS:    7   17  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   5.81

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     620 steps. Energy=    -531.0120926       time=       1.54
 Minus side of path:                     599 steps. Energy=    -532.4532641       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0120926  7.7865         -523.2256378  9.2276         -532.4532641   5.260   4.454   6.864  15.589
        Known (#3)                                              *NEW* (Placed in 16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     571 steps. Energy=    -531.3543727       time=       1.40
 Minus side of path:                     581 steps. Energy=    -532.4532641       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3543727 0.10088         -531.2534925  1.1998         -532.4532641   4.699   4.432   4.596  23.279
        Known (#8)                                              Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> Interpolation for minima 13_F and 15_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=   105
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -526.4608428     RMS=.2830435421     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     13    15 dist=   3.270     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.1212 Dev= 1.01% S= 2.52 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.57

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     570 steps. Energy=    -531.4901714       time=       1.41
 Minus side of path:                     604 steps. Energy=    -531.9562403       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4901714 0.30298E-02     -531.4871416 0.46910         -531.9562403   2.514   2.466  30.552   3.502
        Known (#15)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -531.0522576 0.17362        -530.8786356 0.61154        -531.4901714   7.120   5.840  27.653   3.869
  15     -531.4901714 0.30298E-02    -531.4871416 0.46910        -531.9562403   2.514   2.466  30.552   3.502
  10     -531.9562403  1.3867        -530.5695584  1.8837        -532.4532641  30.689  26.117   6.321  16.928
   1     -532.4532641  3.2315        -529.2217993  1.7903        -531.0120926  18.705  10.845  16.288   6.569
  13     -531.0120926  7.7865        -523.2256378  9.2276        -532.4532641   5.260   4.454   6.864  15.589
  14     -532.4532641  1.1998        -531.2534925 0.10088        -531.3543727   4.699   4.432   4.596  23.279
   4     -531.3543727  1.1384        -530.2159814 0.23590        -530.4518844   6.887   5.827  12.370   8.650

 Number of TS in the path       =      7
 Number of cycles               =      6

 Elapsed time=                               244.13
 OPTIM> # of energy calls=                         28 time=           0.06 %=  0.0
 OPTIM> # of energy+gradient calls=             69156 time=         138.34 %= 56.7
 OPTIM> # of energy+gradient+Hessian calls=       949 time=          54.57 %= 22.4
