
 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 22:17:11
  [-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=    -530.5995294     RMS force=    0.9342913213E-06
 OPTIM> Final energy  =    -529.5723973     RMS force=    0.8973801818E-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      37.78803216    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     16648.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.50     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=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    158 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    183 steps, energy/image=    -516.1767229     RMS=2.042872480     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   28.93     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0647 Dev= 0.70% S= 29.18 time= 4.56
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=   7.30

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     736 steps. Energy=    -530.5995294       time=       1.85
 Minus side of path:                     681 steps. Energy=    -529.4054500       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5995294  2.0427         -528.5568463 0.84860         -529.4054500  21.267  19.446   3.667  29.182
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    17   21 from     0.70920E-02 to     0.83200E-02 ref=     2.0304    
 checkperc> Increasing con cutoff atoms    34   35 from     0.64999E-02 to     0.83268E-02 ref=     1.7593    
 checkperc> Increasing con cutoff atoms    58   70 from     0.26507E-01 to     0.28070E-01 ref=     2.1363    
 checkperc> Increasing con cutoff atoms    60   63 from     0.16439E-01 to     0.16731E-01 ref=     3.0449    
 checkperc> Increasing con cutoff atoms    90   94 from     0.90505E-02 to     0.15120E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.15204E-01 to     0.30098E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.76337E-02 to     0.11867E-01 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    90   97 from     0.10461E-01 to     0.15614E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    93   94 from     0.12524E-02 to     0.18990E-02 ref=     1.4095    
 checkperc> Increasing con cutoff atoms    93   95 from     0.38101E-02 to     0.50455E-02 ref=     2.1635    
 checkperc> Increasing con cutoff atoms    95   96 from     0.27586E-02 to     0.69237E-02 ref=     2.1633    
 checkperc> Increasing con cutoff atoms    95   98 from     0.35988E-02 to     0.46489E-02 ref=     3.4236    
 checkperc> Increasing con cutoff atoms    95   99 from     0.11267E-01 to     0.13180E-01 ref=     4.5640    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     595 steps. Energy=    -529.4054500       time=       1.43
 Minus side of path:                     558 steps. Energy=    -529.3520802       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.4054500 0.54363E-01     -529.3510869 0.99334E-03     -529.3520802   0.813   0.812   6.387  16.753
        Known (#3)                                              *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.60057E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    90   94 from     0.15120E-01 to     0.15932E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.30098E-01 to     0.31558E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.11867E-01 to     0.12488E-01 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    90   97 from     0.15614E-01 to     0.16406E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    93   94 from     0.18990E-02 to     0.19667E-02 ref=     1.4095    
 checkperc> Increasing con cutoff atoms    93   95 from     0.50455E-02 to     0.52334E-02 ref=     2.1635    
 checkperc> Increasing con cutoff atoms    95   96 from     0.69237E-02 to     0.71181E-02 ref=     2.1633    
 checkperc> Increasing con cutoff atoms    95   98 from     0.46489E-02 to     0.47446E-02 ref=     3.4236    
 checkperc> Increasing con cutoff atoms    95   99 from     0.13180E-01 to     0.13200E-01 ref=     4.5640    
 checkperc> Increasing con cutoff atoms    95  104 from     0.65424E-02 to     0.65810E-02 ref=     4.3119    
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     838.81    
 decide> The unconnected minima in the chain and their distances are:
     2        9.42     4 
 

 tryconnect> Interpolation for minima 2_F and 4_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=    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=    -518.6724246     RMS=4.716201184     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   15.85     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.1127 Dev= 0.31% S= 9.49 time= 1.14
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.72
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     930.53    
 decide> The unconnected minima in the chain and their distances are:
     2        9.75     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -521.5469611     RMS=2.349861548     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   16.10     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.1061 Dev= 0.92% S= 9.83 time= 1.16
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  28.23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1677.6    
 decide> The unconnected minima in the chain and their distances are:
     2        9.42     4 
 

 tryconnect> Interpolation for minima 2_F and 4_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=    85
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -516.0230471     RMS=3.143324073     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   19.15     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.1296 Dev= 5.43% S= 16.43 time= 38.44
 Following    2 images are candidates for TS:    7   15  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=  11.02
 isnewts> transition state is the same as number        3 energy=     -524.9518231555
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     597 steps. Energy=    -533.7296222       time=       1.70
 Minus side of path:                     657 steps. Energy=    -531.8824875       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7296222  8.7778         -524.9518232  6.9307         -531.8824875   7.773   6.939   9.064  11.805
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    13   27 from     0.12124     to     0.12889     ref=     4.4140    
 checkperc> Increasing con cutoff atoms    14   17 from     0.44127E-02 to     0.52494E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    43   45 from     0.23453E-01 to     0.24061E-01 ref=     2.1476    
 checkperc> Increasing con cutoff atoms    48   49 from     0.13913E-02 to     0.14273E-02 ref=     1.2260    
 checkperc> Increasing con cutoff atoms    48   50 from     0.18436E-02 to     0.18607E-02 ref=     1.3185    
 checkperc> Increasing con cutoff atoms    88   98 from     0.60057E-01 to     0.61911E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68312E-01 to     0.70950E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    90   94 from     0.15932E-01 to     0.23107E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.31558E-01 to     0.41805E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.12488E-01 to     0.18633E-01 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    90   97 from     0.16406E-01 to     0.20754E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    90  102 from     0.16372E-01 to     0.16394E-01 ref=     4.7075    
 checkperc> Increasing con cutoff atoms    90  103 from     0.16258E-01 to     0.17277E-01 ref=     2.5461    
 checkperc> Increasing con cutoff atoms    90  104 from     0.28938E-01 to     0.31004E-01 ref=     2.7493    
 checkperc> Increasing con cutoff atoms    93   94 from     0.19667E-02 to     0.22284E-02 ref=     1.4095    
 checkperc> Increasing con cutoff atoms    93   96 from     0.45194E-02 to     0.51200E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    95   97 from     0.87535E-02 to     0.98500E-02 ref=     2.4914    
 checkperc> Increasing con cutoff atoms    13   27 from     0.12889     to     0.13125     ref=     4.4140    
 checkperc> Increasing con cutoff atoms    42   48 from     0.31466E-01 to     0.31625E-01 ref=     2.5698    
 checkperc> Increasing con cutoff atoms    88   91 from     0.11201E-01 to     0.11831E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    88   98 from     0.61911E-01 to     0.72990E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.70950E-01 to     0.81694E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    90   92 from     0.20570E-02 to     0.20601E-02 ref=     1.0892    
 checkperc> Increasing con cutoff atoms    90   93 from     0.38216E-02 to     0.41834E-02 ref=     1.5207    
 checkperc> Increasing con cutoff atoms    90   94 from     0.23107E-01 to     0.27488E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.41805E-01 to     0.52597E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.18633E-01 to     0.20846E-01 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    90   97 from     0.20754E-01 to     0.27623E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    90  102 from     0.16394E-01 to     0.17781E-01 ref=     4.7075    
 checkperc> Increasing con cutoff atoms    90  103 from     0.17277E-01 to     0.18710E-01 ref=     2.5461    
 checkperc> Increasing con cutoff atoms    90  104 from     0.31004E-01 to     0.36652E-01 ref=     2.7493    
 checkperc> Increasing con cutoff atoms    93   94 from     0.22284E-02 to     0.29867E-02 ref=     1.4095    
 checkperc> Increasing con cutoff atoms    93   95 from     0.52334E-02 to     0.78773E-02 ref=     2.1635    
 checkperc> Increasing con cutoff atoms    93   97 from     0.56978E-02 to     0.59784E-02 ref=     3.4222    
 checkperc> Increasing con cutoff atoms    95   96 from     0.71181E-02 to     0.95527E-02 ref=     2.1633    
 checkperc> Increasing con cutoff atoms    95   98 from     0.47446E-02 to     0.62995E-02 ref=     3.4236    
 checkperc> Increasing con cutoff atoms    95   99 from     0.13200E-01 to     0.14054E-01 ref=     4.5640    
 checkperc> Increasing con cutoff atoms    95  104 from     0.65810E-02 to     0.76454E-02 ref=     4.3119    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     597 steps. Energy=    -533.7296222       time=       1.50
 Minus side of path:                     681 steps. Energy=    -531.8824875       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7296222  8.7778         -524.9518232  6.9307         -531.8824875   7.773   6.939   9.053  11.819
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1861.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.75     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -515.6676617     RMS=1.442080664     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   18.68     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.1792 Dev= 4.05% S= 14.13 time= 38.36
 Following    2 images are candidates for TS:    6   15  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   7.97
 isnewts> transition state is the same as number        3 energy=     -524.9518231555
 tryconnect> Will not repeat search for TS      2 same as TS      3

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     609 steps. Energy=    -529.7596107       time=       1.56
 Minus side of path:                     620 steps. Energy=    -529.5723973       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.7596107  8.7278         -521.0318408  8.5406         -529.5723973   2.601   1.966  82.166   1.302
        *NEW* (Placed in 7)                                     Known (#2)
 checkperc> Increasing con cutoff atoms   102  103 from     0.39876E-02 to     0.41288E-02 ref=     2.1648    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1023.5    
 decide> The unconnected minima in the chain and their distances are:
     7       10.07     4 
 

 tryconnect> Interpolation for minima 4_S and 7_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=    86
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -522.8531881     RMS=.4874687041     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   10.93     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 1.7293 Dev= 1.15% S= 10.53 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  11.18

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     592 steps. Energy=    -532.4307802       time=       1.43
 Minus side of path:                     583 steps. Energy=    -532.3570695       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4307802 0.82961E-01     -532.3478191 0.92504E-02     -532.3570695   1.942   1.887  10.798   9.910
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1118.6    
 decide> The unconnected minima in the chain and their distances are:
     7       10.37     3 
 

 tryconnect> Interpolation for minima 3_S and 7_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=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -505.1255497     RMS=5.725544192     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   16.25     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 1.1347 Dev= 1.12% S= 10.97 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.02

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     935 steps. Energy=    -533.7296222       time=       2.49
 Minus side of path:                     559 steps. Energy=    -530.9975087       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7296222  2.8041         -530.9254981 0.72011E-01     -530.9975087  13.287  12.823   5.767  18.555
        Known (#5)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    95   97 from     0.98500E-02 to     0.98533E-02 ref=     2.4914    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1020.7    
 decide> The unconnected minima in the chain and their distances are:
     7        8.37    10    10        7.56     4 
 

 tryconnect> Interpolation for minima 7_F 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=    89
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -523.9634322     RMS=.1794162606     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   14.97     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.1507 Dev= 0.53% S= 8.42 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   9.24

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     586 steps. Energy=    -531.6036219       time=       1.41
 Minus side of path:                     620 steps. Energy=    -533.7296222       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6036219 0.26019         -531.3434284  2.3862         -533.7296222   8.927   8.239   1.885  56.767
        *NEW* (Placed in 11)                                    Known (#5)
 checkperc> Increasing con cutoff atoms     8   10 from     0.22459E-02 to     0.23588E-02 ref=     1.3380    
 checkperc> Increasing con cutoff atoms    70   73 from     0.19197E-01 to     0.21900E-01 ref=     2.0248    
 checkperc> Increasing con cutoff atoms    71   73 from     0.12395E-01 to     0.14101E-01 ref=     3.1379    
 checkperc> Increasing con cutoff atoms    93  102 from     0.49904E-02 to     0.56688E-02 ref=     3.4216    
 checkperc> Increasing con cutoff atoms   102  103 from     0.41288E-02 to     0.54480E-02 ref=     2.1648    
 checkperc> Increasing con cutoff atoms   102  104 from     0.10669E-01 to     0.11040E-01 ref=     2.4913    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_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     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -522.7392648     RMS=.4736512564     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      4    10 dist=   8.063     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4072 Dev= 1.47% S= 8.05 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.90

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     679 steps. Energy=    -529.5723973       time=       1.68
 Minus side of path:                     620 steps. Energy=    -529.4054500       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.5723973 0.77746         -528.7949409 0.61051         -529.4054500  10.898   9.754   3.035  35.252
        Known (#2)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -530.5995294  2.0427        -528.5568463 0.84860        -529.4054500  21.267  19.446   3.667  29.182
   9     -529.4054500 0.61051        -528.7949409 0.77746        -529.5723973  10.898   9.754   3.035  35.252

 Number of TS in the path       =      2
 Number of cycles               =      8

 Elapsed time=                               232.30
 OPTIM> # of energy calls=                         18 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             66558 time=         134.21 %= 57.8
 OPTIM> # of energy+gradient+Hessian calls=       950 time=          53.25 %= 22.9
