
 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 22:11:49
  [-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:         0.10000       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=    -453.1979028     RMS force=    0.9768317638E-06
 OPTIM> Final energy  =    -454.6162971     RMS force=    0.9983513453E-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

 checkperc> Increasing con cutoff atoms    16   18 from     0.42975E-02 to     0.43067E-02 ref=     1.5409    
 checkperc> Increasing con cutoff atoms   114  115 from     0.15563E-02 to     0.24604E-02 ref=     1.0910    
 checkperc> Increasing con cutoff atoms   119  125 from     0.54425E-01 to     0.54562E-01 ref=     2.5657    
 checkperc> Increasing con cutoff atoms   143  144 from     0.67316E-02 to     0.73540E-02 ref=     2.1880    
 checkperc> Increasing con cutoff atoms   143  146 from     0.55178E-02 to     0.70905E-02 ref=     3.3156    
 checkperc> Increasing con cutoff atoms   156  157 from     0.16140E-02 to     0.19931E-02 ref=     1.2356    
 checkperc> Increasing con cutoff atoms   161  164 from     0.11782     to     0.12465     ref=     2.6859    
 checkperc> Increasing con cutoff atoms   161  166 from     0.74074E-01 to     0.82089E-01 ref=     3.6813    
 checkperc> Increasing con cutoff atoms   162  163 from     0.82638E-03 to     0.10609E-02 ref=     1.0926    
 checkperc> Increasing con cutoff atoms   172  194 from     0.44311E-01 to     0.49054E-01 ref=     2.5031    
 checkperc> Increasing con cutoff atoms   174  194 from     0.63182E-02 to     0.79901E-02 ref=     1.5453    
 checkperc> Increasing con cutoff atoms   174  195 from     0.13287E-01 to     0.17634E-01 ref=     2.4202    
 checkperc> Increasing con cutoff atoms   187  190 from     0.23082E-02 to     0.33234E-02 ref=     2.1582    
 checkperc> Increasing con cutoff atoms   194  196 from     0.33436E-02 to     0.36796E-02 ref=     1.3427    
 checkperc> Increasing con cutoff atoms   203  209 from     0.49160E-01 to     0.49949E-01 ref=     2.5621    
 initialise> Interpolation metric value for minima 1 and 2 is      85.65452782    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.37144E+06
 decide> The unconnected minima in the chain and their distances are:
     2       71.80     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=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1219 fraction=    0.990000 images=     7 time=       2.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1244 steps, energy/image=    -377.3487831     RMS=.7094887004     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   75.13     Attempts, images and iterations=     0    22   770
 lbfgs> Final DNEB force constant     0.6256232741E-01
 Double-ended search iterations= 770 RMS= 0.0494 Dev= 5.25% S= 87.23 time= 126.80
 Following    2 images are candidates for TS:    2   14  
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):         58
 DNEB run yielded 2 true transition state(s) time=  71.70

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1417 steps. Energy=    -457.4229287       time=      16.89
 Minus side of path:                    1216 steps. Energy=    -453.1979028       time=      13.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.4229287  4.4116         -453.0113092 0.18659         -453.1979028  29.907  28.153   3.003  72.584
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    16   18 from     0.43067E-02 to     0.43088E-02 ref=     1.5409    
 checkperc> Increasing con cutoff atoms    98  102 from     0.76482E-02 to     0.79043E-02 ref=     2.0336    
 checkperc> Increasing con cutoff atoms   122  125 from     0.40683E-02 to     0.43369E-02 ref=     1.5387    
 checkperc> Increasing con cutoff atoms   122  129 from     0.17804E-01 to     0.23628E-01 ref=     3.3991    
 checkperc> Increasing con cutoff atoms   122  130 from     0.80215E-01 to     0.13605     ref=     2.7730    
 checkperc> Increasing con cutoff atoms   126  129 from     0.63996E-01 to     0.78012E-01 ref=     2.4249    
 checkperc> Increasing con cutoff atoms   126  131 from     0.76462E-01 to     0.77509E-01 ref=     2.4439    
 checkperc> Increasing con cutoff atoms   127  130 from     0.78238E-01 to     0.89185E-01 ref=     2.4424    
 checkperc> Increasing con cutoff atoms   127  131 from     0.94113E-02 to     0.10906E-01 ref=     2.9751    
 checkperc> Increasing con cutoff atoms   129  130 from     0.11529E-01 to     0.14961E-01 ref=     1.6321    
 checkperc> Increasing con cutoff atoms   143  145 from     0.14505E-01 to     0.15707E-01 ref=     2.5585    
 checkperc> Increasing con cutoff atoms   194  196 from     0.36796E-02 to     0.37792E-02 ref=     1.3427    
 checkperc> Increasing con cutoff atoms   200  202 from     0.79979E-03 to     0.12558E-02 ref=     1.0910    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1398 steps. Energy=    -455.1926446       time=      16.61
 Minus side of path:                    1255 steps. Energy=    -454.6145350       time=      14.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1926446  1.4263         -453.7663334 0.84820         -454.6145350  34.836  33.201   1.766 123.448
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms     1    7 from     0.80095E-02 to     0.81362E-02 ref=     2.4993    
 checkperc> Increasing con cutoff atoms     2   12 from     0.33735E-01 to     0.34836E-01 ref=     2.7114    
 checkperc> Increasing con cutoff atoms     3    5 from     0.28901E-02 to     0.31909E-02 ref=     2.0699    
 checkperc> Increasing con cutoff atoms     3    6 from     0.19686E-01 to     0.19816E-01 ref=     2.3742    
 checkperc> Increasing con cutoff atoms     3    7 from     0.72729E-02 to     0.75198E-02 ref=     3.3770    
 checkperc> Increasing con cutoff atoms     4    6 from     0.14867E-01 to     0.15856E-01 ref=     2.4010    
 checkperc> Increasing con cutoff atoms     5    9 from     0.59700E-02 to     0.60147E-02 ref=     2.1642    
 checkperc> Increasing con cutoff atoms    16   39 from     0.24960E-01 to     0.26131E-01 ref=     2.5533    
 checkperc> Increasing con cutoff atoms    59   62 from     0.23722E-02 to     0.25610E-02 ref=     2.2387    
 checkperc> Increasing con cutoff atoms    59   63 from     0.19973E-02 to     0.22372E-02 ref=     3.2016    
 checkperc> Increasing con cutoff atoms    71   73 from     0.17041E-02 to     0.17450E-02 ref=     1.4149    
 checkperc> Increasing con cutoff atoms    76   89 from     0.36085E-01 to     0.44142E-01 ref=     2.4925    
 checkperc> Increasing con cutoff atoms    91   97 from     0.14297     to     0.19377     ref=     2.7715    
 checkperc> Increasing con cutoff atoms    93   96 from     0.11841E-01 to     0.24339E-01 ref=     2.1627    
 checkperc> Increasing con cutoff atoms    94   96 from     0.12321     to     0.15753     ref=     2.5542    
 checkperc> Increasing con cutoff atoms    95   98 from     0.27875E-02 to     0.40082E-02 ref=     1.5288    
 checkperc> Increasing con cutoff atoms    95   99 from     0.12589E-01 to     0.12641E-01 ref=     2.4158    
 checkperc> Increasing con cutoff atoms    96   97 from     0.62229E-02 to     0.10171E-01 ref=     1.7621    
 checkperc> Increasing con cutoff atoms    98   99 from     0.18009E-02 to     0.20109E-02 ref=     1.2266    
 checkperc> Increasing con cutoff atoms    98  102 from     0.79043E-02 to     0.84594E-02 ref=     2.0336    
 checkperc> Increasing con cutoff atoms   123  124 from     0.16905E-01 to     0.17309E-01 ref=     1.7664    
 checkperc> Increasing con cutoff atoms   136  138 from     0.80579E-02 to     0.86146E-02 ref=     1.5426    
 checkperc> Increasing con cutoff atoms   142  143 from     0.23123E-02 to     0.23998E-02 ref=     1.0826    
 checkperc> Increasing con cutoff atoms   158  162 from     0.45238E-01 to     0.47357E-01 ref=     2.5041    
 checkperc> Increasing con cutoff atoms   161  164 from     0.12465     to     0.13219     ref=     2.6859    
 checkperc> Increasing con cutoff atoms   161  166 from     0.82089E-01 to     0.86322E-01 ref=     3.6813    
 checkperc> Increasing con cutoff atoms   162  163 from     0.10609E-02 to     0.11508E-02 ref=     1.0926    
 checkperc> Increasing con cutoff atoms   165  166 from     0.36437E-02 to     0.36802E-02 ref=     1.7763    
 checkperc> Increasing con cutoff atoms   198  199 from     0.13585E-02 to     0.17370E-02 ref=     1.0890    
 checkperc> Increasing con cutoff atoms    93   97 from     0.86438E-02 to     0.13178E-01 ref=     2.1620    
 checkperc> Increasing con cutoff atoms    99  100 from     0.46533E-02 to     0.48601E-02 ref=     2.2070    
 checkperc> Increasing con cutoff atoms    99  102 from     0.66137E-02 to     0.87572E-02 ref=     3.1202    
 checkperc> Increasing con cutoff atoms   132  136 from     0.26539E-01 to     0.28020E-01 ref=     2.4970    
 checkperc> Increasing con cutoff atoms   133  136 from     0.71438E-01 to     0.72759E-01 ref=     2.8439    
 checkperc> Increasing con cutoff atoms   134  156 from     0.37548E-01 to     0.38242E-01 ref=     2.5022    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     58466.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.28     4     5       27.78     3 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    46
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    189 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    214 steps, energy/image=    -443.9188334     RMS=1.011909463     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   37.72     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 385 RMS= 0.0400 Dev= 2.33% S= 35.20 time= 31.58
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  29.60

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1385 steps. Energy=    -456.2744145       time=      15.73
 Minus side of path:                    1210 steps. Energy=    -455.1926446       time=      12.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.2744145  1.7826         -454.4917692 0.70088         -455.1926446  39.035  36.172   1.808 120.599
        *NEW* (Placed in 6)                                     Known (#4)
 checkperc> Increasing con cutoff atoms     2    7 from     0.19393E-01 to     0.19402E-01 ref=     2.7540    
 checkperc> Increasing con cutoff atoms     3   12 from     0.26794E-01 to     0.27054E-01 ref=     2.7162    
 checkperc> Increasing con cutoff atoms    18   19 from     0.14814E-02 to     0.15796E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms    78   79 from     0.10006E-02 to     0.19610E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms    89   90 from     0.39812E-02 to     0.41186E-02 ref=     1.2314    
 checkperc> Increasing con cutoff atoms    90   92 from     0.97801E-02 to     0.99370E-02 ref=     3.1351    
 checkperc> Increasing con cutoff atoms    91   97 from     0.19377     to     0.19906     ref=     2.7715    
 checkperc> Increasing con cutoff atoms    95   98 from     0.40082E-02 to     0.46087E-02 ref=     1.5288    
 checkperc> Increasing con cutoff atoms    95   99 from     0.12641E-01 to     0.16157E-01 ref=     2.4158    
 checkperc> Increasing con cutoff atoms    99  101 from     0.14044E-01 to     0.15234E-01 ref=     2.4249    
 checkperc> Increasing con cutoff atoms   119  121 from     0.28707E-02 to     0.28767E-02 ref=     1.0883    
 checkperc> Increasing con cutoff atoms   119  125 from     0.54562E-01 to     0.54841E-01 ref=     2.5657    
 checkperc> Increasing con cutoff atoms   142  151 from     0.35066E-02 to     0.40292E-02 ref=     4.6342    
 checkperc> Increasing con cutoff atoms   142  153 from     0.58070E-02 to     0.59132E-02 ref=     3.6465    
 checkperc> Increasing con cutoff atoms   159  160 from     0.19515E-01 to     0.21265E-01 ref=     2.1285    
 checkperc> Increasing con cutoff atoms   160  164 from     0.25517E-01 to     0.25887E-01 ref=     2.5494    
 checkperc> Increasing con cutoff atoms   160  166 from     0.16142E-01 to     0.17132E-01 ref=     3.4870    
 checkperc> Increasing con cutoff atoms   160  168 from     0.44917E-01 to     0.52839E-01 ref=     2.4207    
 checkperc> Increasing con cutoff atoms   161  164 from     0.13219     to     0.18307     ref=     2.6859    
 checkperc> Increasing con cutoff atoms   161  166 from     0.86322E-01 to     0.11642     ref=     3.6813    
 checkperc> Increasing con cutoff atoms   163  170 from     0.11371     to     0.18796     ref=     2.7293    
 checkperc> Increasing con cutoff atoms   179  186 from     0.36157E-02 to     0.43574E-02 ref=     4.5048    
 checkperc> Increasing con cutoff atoms   184  185 from     0.68331E-03 to     0.92483E-03 ref=     1.4036    
 checkperc> Increasing con cutoff atoms   185  186 from     0.62679E-03 to     0.82943E-03 ref=     1.0807    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    46
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    218 fraction=    0.990000 images=     4 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    243 steps, energy/image=    -443.9707144     RMS=.6225778166     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   31.97     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 315 RMS= 0.1619 Dev= 1.80% S= 29.58 time= 21.12
 Following    2 images are candidates for TS:    2    8  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time= 268.98

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1444 steps. Energy=    -457.4229287       time=      15.79
 Minus side of path:                    1243 steps. Energy=    -454.6145350       time=      12.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.4229287  2.8641         -454.5588338 0.55701E-01     -454.6145350  28.338  27.808   2.748  79.340
        Known (#3)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     779.41    
 decide> The unconnected minima in the chain and their distances are:
     2        9.19     6 
 

 tryconnect> Interpolation for minima 2_F and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   205
 intlbfgs> Freezing    203 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=    -448.8263797     RMS=1.876294740     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   15.67     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.0653 Dev= 2.13% S= 9.36 time= 4.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  27.01

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1094 steps. Energy=    -454.6162970       time=      10.81
 Minus side of path:                    1277 steps. Energy=    -456.2744145       time=      13.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.6162970 0.96034E-02     -454.6066936  1.6677         -456.2744145   9.512   9.194   5.145  42.374
        Known (#2)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -453.1979028 0.18659        -453.0113092  4.4116        -457.4229287  29.907  28.153   3.003  72.584
   4     -457.4229287  2.8641        -454.5588338 0.55701E-01    -454.6145350  28.338  27.808   2.748  79.340
   2     -454.6145350 0.84820        -453.7663334  1.4263        -455.1926446  34.836  33.201   1.766 123.448
   3     -455.1926446 0.70088        -454.4917692  1.7826        -456.2744145  39.035  36.172   1.808 120.599
   5     -456.2744145  1.6677        -454.6066936 0.96034E-02    -454.6162971   9.512   9.194   5.145  42.374

 Number of TS in the path       =      5
 Number of cycles               =      3

 Elapsed time=                               732.72
 OPTIM> # of energy calls=                          8 time=           0.06 %=  0.0
 OPTIM> # of energy+gradient calls=             49978 time=         369.88 %= 50.5
 OPTIM> # of energy+gradient+Hessian calls=       460 time=         129.11 %= 17.6
