
 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 17:42:09
  [-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=    -447.5510620     RMS force=    0.9398013870E-06
 OPTIM> Final energy  =    -447.3128016     RMS force=    0.9581445813E-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      363.3010747    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.62584E+06
 decide> The unconnected minima in the chain and their distances are:
     2       85.17     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=     3
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1266 fraction=    0.990000 images=     9 time=       2.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1291 steps, energy/image=    -344.2842856     RMS=1.058359967     images=  10
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   90.58     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.1023 Dev= 5.34% S= 113.17 time= 140.67
 Following    3 images are candidates for TS:    8   16   20  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         74
 Converged to TS (number of iterations):         38
 DNEB run yielded 2 true transition state(s) time= 211.34

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1597 steps. Energy=    -448.2368863       time=      19.01
 Minus side of path:                    1425 steps. Energy=    -447.1752602       time=      16.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.2368863  2.5533         -445.6835742  1.4917         -447.1752602  60.995  51.407   1.523 143.167
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1310 steps. Energy=    -447.1752602       time=      14.50
 Minus side of path:                    1281 steps. Energy=    -447.3128016       time=      13.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.1752602  2.5355         -444.6397263  2.6731         -447.3128016  13.630  10.758  17.127  12.729
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     98613.    
 decide> The unconnected minima in the chain and their distances are:
     3       46.06     1 
 

 tryconnect> Interpolation for minima 1_S and 3_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    849 fraction=    0.990000 images=     4 time=       1.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    874 steps, energy/image=    -425.1146812     RMS=3.333261592     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   50.62     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 525 RMS= 0.0705 Dev= 4.02% S= 55.34 time= 58.88
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 147.87
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.19723E+06
 decide> The unconnected minima in the chain and their distances are:
     3       46.06     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    274 fraction=    0.990000 images=    16 time=       2.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    299 steps, energy/image=    -423.1412026     RMS=.9266496769     images=  16
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   75.07     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0553 Dev= 5.48% S= 63.14 time= 141.18
 Following    2 images are candidates for TS:   10   15  
 Converged to TS (number of iterations):        127
 Converged to TS (number of iterations):         63
 DNEB run yielded 2 true transition state(s) time= 130.56

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1313 steps. Energy=    -445.7568620       time=      15.78
 Minus side of path:                    3004 steps. Energy=    -455.6406252       time=      63.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.7568620 0.69846E-01     -445.6870159  9.9536         -455.6406252  81.857  78.684   2.497  87.305
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    93   96 from     0.12373E-01 to     0.12582E-01 ref=     2.1614    
 checkperc> Increasing con cutoff atoms     1    7 from     0.83349E-02 to     0.10439E-01 ref=     2.4997    
 checkperc> Increasing con cutoff atoms     1   10 from     0.87773E-02 to     0.12459E-01 ref=     2.8596    
 checkperc> Increasing con cutoff atoms     1   11 from     0.93085E-02 to     0.14646E-01 ref=     3.7709    
 checkperc> Increasing con cutoff atoms     2    3 from     0.22601E-02 to     0.29230E-02 ref=     1.6386    
 checkperc> Increasing con cutoff atoms     5    7 from     0.11328E-02 to     0.12885E-02 ref=     1.5352    
 checkperc> Increasing con cutoff atoms     5    8 from     0.31530E-02 to     0.41790E-02 ref=     2.1712    
 checkperc> Increasing con cutoff atoms     6    7 from     0.73943E-02 to     0.76697E-02 ref=     2.1278    
 checkperc> Increasing con cutoff atoms     6   10 from     0.13632E-01 to     0.15185E-01 ref=     2.6443    
 checkperc> Increasing con cutoff atoms     6   11 from     0.13660E-01 to     0.14930E-01 ref=     3.5257    
 checkperc> Increasing con cutoff atoms     7   12 from     0.17337E-01 to     0.17584E-01 ref=     2.5237    
 checkperc> Increasing con cutoff atoms     8   11 from     0.19935E-02 to     0.22307E-02 ref=     2.3204    
 checkperc> Increasing con cutoff atoms     8   12 from     0.32762E-01 to     0.38316E-01 ref=     2.7800    
 checkperc> Increasing con cutoff atoms    10   12 from     0.10551E-01 to     0.12412E-01 ref=     3.7684    
 checkperc> Increasing con cutoff atoms    11   12 from     0.15474E-01 to     0.15825E-01 ref=     4.4788    
 checkperc> Increasing con cutoff atoms    12   16 from     0.27343E-01 to     0.28064E-01 ref=     2.5125    
 checkperc> Increasing con cutoff atoms    13   16 from     0.58638E-01 to     0.61156E-01 ref=     2.8817    
 checkperc> Increasing con cutoff atoms    16   17 from     0.50027E-03 to     0.12958E-02 ref=     1.0924    
 checkperc> Increasing con cutoff atoms    16   40 from     0.25465E-01 to     0.36528E-01 ref=     3.8732    
 checkperc> Increasing con cutoff atoms    20   22 from     0.10924     to     0.13864     ref=     3.2801    
 checkperc> Increasing con cutoff atoms    20   24 from     0.72508E-01 to     0.10073     ref=     4.2650    
 checkperc> Increasing con cutoff atoms    20   25 from     0.11186     to     0.12927     ref=     5.2040    
 checkperc> Increasing con cutoff atoms    21   28 from     0.60605E-02 to     0.87411E-02 ref=     4.5049    
 checkperc> Increasing con cutoff atoms    21   34 from     0.51503E-02 to     0.63326E-02 ref=     2.9723    
 checkperc> Increasing con cutoff atoms    22   28 from     0.42335E-02 to     0.89989E-02 ref=     4.1978    
 checkperc> Increasing con cutoff atoms    22   34 from     0.50631E-02 to     0.59865E-02 ref=     4.1899    
 checkperc> Increasing con cutoff atoms    23   34 from     0.44854E-02 to     0.47228E-02 ref=     5.1294    
 checkperc> Increasing con cutoff atoms    24   27 from     0.25833E-02 to     0.34136E-02 ref=     2.5529    
 checkperc> Increasing con cutoff atoms    24   28 from     0.44776E-02 to     0.10013E-01 ref=     2.8926    
 checkperc> Increasing con cutoff atoms    24   34 from     0.34344E-02 to     0.41608E-02 ref=     4.3758    
 checkperc> Increasing con cutoff atoms    24   35 from     0.23698E-02 to     0.26238E-02 ref=     2.2172    
 checkperc> Increasing con cutoff atoms    26   27 from     0.70775E-03 to     0.18248E-02 ref=     1.4034    
 checkperc> Increasing con cutoff atoms    26   28 from     0.23898E-02 to     0.44865E-02 ref=     2.1592    
 checkperc> Increasing con cutoff atoms    27   30 from     0.12366E-02 to     0.15734E-02 ref=     2.1615    
 checkperc> Increasing con cutoff atoms    27   34 from     0.26955E-02 to     0.38518E-02 ref=     3.9010    
 checkperc> Increasing con cutoff atoms    28   34 from     0.39490E-02 to     0.41288E-02 ref=     4.9803    
 checkperc> Increasing con cutoff atoms    29   31 from     0.47116E-03 to     0.10972E-02 ref=     1.4064    
 checkperc> Increasing con cutoff atoms    29   33 from     0.14645E-02 to     0.23222E-02 ref=     2.4447    
 checkperc> Increasing con cutoff atoms    29   34 from     0.12218E-02 to     0.51641E-02 ref=     3.4184    
 checkperc> Increasing con cutoff atoms    30   34 from     0.36342E-02 to     0.63537E-02 ref=     4.3078    
 checkperc> Increasing con cutoff atoms    31   33 from     0.64126E-03 to     0.67048E-03 ref=     1.4087    
 checkperc> Increasing con cutoff atoms    31   34 from     0.91983E-03 to     0.48124E-02 ref=     2.1577    
 checkperc> Increasing con cutoff atoms    32   34 from     0.19122E-02 to     0.52291E-02 ref=     2.4787    
 checkperc> Increasing con cutoff atoms    33   35 from     0.53000E-03 to     0.62531E-03 ref=     1.4131    
 checkperc> Increasing con cutoff atoms    34   35 from     0.16713E-02 to     0.21441E-02 ref=     2.1582    
 checkperc> Increasing con cutoff atoms    40   42 from     0.40086E-02 to     0.40194E-02 ref=     1.5383    
 checkperc> Increasing con cutoff atoms    76   89 from     0.23693E-01 to     0.24609E-01 ref=     2.4862    
 checkperc> Increasing con cutoff atoms    95   97 from     0.13673E-02 to     0.20482E-02 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    97   98 from     0.10277E-01 to     0.12672E-01 ref=     2.1516    
 checkperc> Increasing con cutoff atoms   136  160 from     0.33340E-01 to     0.33370E-01 ref=     3.8890    
 checkperc> Increasing con cutoff atoms   138  139 from     0.14362E-02 to     0.36115E-02 ref=     1.0905    
 checkperc> Increasing con cutoff atoms   173  174 from     0.15467E-01 to     0.17865E-01 ref=     2.1254    
 checkperc> Increasing con cutoff atoms   200  216 from     0.37834E-01 to     0.41432E-01 ref=     2.5567    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1557 steps. Energy=    -450.2829666       time=      23.16
 Minus side of path:                    1319 steps. Energy=    -447.9668342       time=      17.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2829666  6.0451         -444.2378190  3.7290         -447.9668342  42.383  33.863  13.211  16.502
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     56052.    
 decide> The unconnected minima in the chain and their distances are:
     3       25.72     8     8       33.86     1 
 

 tryconnect> Interpolation for minima 3_F 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=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    244 fraction=    0.990000 images=     4 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    269 steps, energy/image=    -367.9544203     RMS=9.828441744     images=   5
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   36.76     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 385 RMS= 0.0384 Dev= 4.67% S= 31.80 time= 31.74
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=  36.28
 isnewts> transition state is the same as number        4 energy=     -444.2378189830
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1574 steps. Energy=    -450.2829666       time=      18.50
 Minus side of path:                    1331 steps. Energy=    -447.9668342       time=      14.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2829666  6.0451         -444.2378190  3.7290         -447.9668342  42.377  33.839  13.244  16.460
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=   145
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    174 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    199 steps, energy/image=    -437.1363097     RMS=.5631599441     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   37.98     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0907 Dev= 1.68% S= 38.78 time= 31.80
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  28.66

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1425 steps. Energy=    -447.5510620       time=      17.51
 Minus side of path:                    1366 steps. Energy=    -447.9668342       time=      16.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.5510620  4.4104         -443.1406891  4.8261         -447.9668342  38.585  34.035   5.004  43.568
        Known (#1)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     34165.    
 decide> The unconnected minima in the chain and their distances are:
     3       25.72     8 
 

 tryconnect> Interpolation for minima 3_F and 8_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    202 fraction=    0.990000 images=    15 time=       2.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    227 steps, energy/image=    -355.6553887     RMS=18.74917044     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   38.00     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.8803147734E-01
 Double-ended search iterations= 805 RMS= 0.0223 Dev= 4.16% S= 40.27 time= 140.05
 Following    2 images are candidates for TS:   11   14  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=  49.73
 isnewts> transition state is the same as number        4 energy=     -444.2378189843
 tryconnect> Will not repeat search for TS      2 same as TS      4

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1330 steps. Energy=    -448.3335949       time=      14.08
 Minus side of path:                    1484 steps. Energy=    -450.2829666       time=      16.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3335949  3.7945         -444.5390626  5.7439         -450.2829666  34.638  25.050  14.351  15.190
        *NEW* (Placed in 9)                                     Known (#7)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7803.9    
 decide> The unconnected minima in the chain and their distances are:
     3       19.82     9 
 

 tryconnect> Interpolation for minima 3_F and 9_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=    80
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    139 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    164 steps, energy/image=    -430.5299611     RMS=4.409370791     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      3     9 dist=   25.62     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.0105 Dev= 0.17% S= 19.86 time= 12.87
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  28.97

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1392 steps. Energy=    -448.3335949       time=      15.86
 Minus side of path:                    1219 steps. Energy=    -448.2368862       time=      12.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3335949 0.96927E-01     -448.2366679 0.21838E-03     -448.2368862  19.884  19.821   1.578 138.182
        Known (#9)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -447.5510620  4.4104        -443.1406891  4.8261        -447.9668342  38.585  34.035   5.004  43.568
   4     -447.9668342  3.7290        -444.2378190  6.0451        -450.2829666  42.383  33.863  13.211  16.502
   7     -450.2829666  5.7439        -444.5390626  3.7945        -448.3335949  34.638  25.050  14.351  15.190
   8     -448.3335949 0.96927E-01    -448.2366679 0.21839E-03    -448.2368863  19.884  19.821   1.578 138.182
   1     -448.2368863  2.5533        -445.6835742  1.4917        -447.1752602  60.995  51.407   1.523 143.167
   2     -447.1752602  2.5355        -444.6397263  2.6731        -447.3128016  13.630  10.758  17.127  12.729

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

 Elapsed time=                              1524.34
 OPTIM> # of energy calls=                         14 time=           0.10 %=  0.0
 OPTIM> # of energy+gradient calls=            116936 time=         874.20 %= 57.3
 OPTIM> # of energy+gradient+Hessian calls=       961 time=         276.95 %= 18.2
