
 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 22:16:23
  [-O]verwriting output

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


 Here is the input file:

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

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

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

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

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

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

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

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

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -534.4494624     RMS force=    0.8973323401E-06
 OPTIM> Final energy  =    -535.2737449     RMS force=    0.8489164583E-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      91.20882614    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     6862.0    
 decide> The unconnected minima in the chain and their distances are:
     2       18.91     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=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    196 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    221 steps, energy/image=    -351.9523463     RMS=75.04610477     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   27.28     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1036 Dev= 1.61% S= 26.26 time= 4.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   8.14

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     720 steps. Energy=    -536.4845816       time=       1.92
 Minus side of path:                     677 steps. Energy=    -536.0457540       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4845816  5.1633         -531.3213224  4.7244         -536.0457540  22.856  12.196   8.629  12.400
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    12   24 from     0.19027E-01 to     0.21277E-01 ref=     2.4643    
 checkperc> Increasing con cutoff atoms    12   25 from     0.44864E-01 to     0.46983E-01 ref=     2.5630    
 checkperc> Increasing con cutoff atoms    12   26 from     0.13637E-01 to     0.15897E-01 ref=     3.8731    
 checkperc> Increasing con cutoff atoms    13   24 from     0.67198E-01 to     0.73190E-01 ref=     2.5515    
 checkperc> Increasing con cutoff atoms    13   25 from     0.12229     to     0.15239     ref=     2.2529    
 checkperc> Increasing con cutoff atoms    13   26 from     0.55805E-01 to     0.67175E-01 ref=     4.0088    
 checkperc> Increasing con cutoff atoms    17   18 from     0.17906E-02 to     0.26205E-02 ref=     1.2254    
 checkperc> Increasing con cutoff atoms    19   21 from     0.41680E-02 to     0.42570E-02 ref=     1.0134    
 checkperc> Increasing con cutoff atoms    23   24 from     0.11753E-01 to     0.15485E-01 ref=     2.2454    
 checkperc> Increasing con cutoff atoms    28   33 from     0.74117E-02 to     0.75752E-02 ref=     2.4463    
 checkperc> Increasing con cutoff atoms    60   62 from     0.15476E-01 to     0.16915E-01 ref=     2.1518    
 checkperc> Increasing con cutoff atoms    12   24 from     0.21277E-01 to     0.22169E-01 ref=     2.4643    
 checkperc> Increasing con cutoff atoms    12   25 from     0.46983E-01 to     0.48740E-01 ref=     2.5630    
 checkperc> Increasing con cutoff atoms    13   24 from     0.73190E-01 to     0.76774E-01 ref=     2.5515    
 checkperc> Increasing con cutoff atoms    13   25 from     0.15239     to     0.15752     ref=     2.2529    
 checkperc> Increasing con cutoff atoms    13   26 from     0.67175E-01 to     0.69419E-01 ref=     4.0088    
 checkperc> Increasing con cutoff atoms    23   24 from     0.15485E-01 to     0.16315E-01 ref=     2.2454    
 checkperc> Increasing con cutoff atoms    23   26 from     0.42667E-01 to     0.43784E-01 ref=     2.8275    
 checkperc> Increasing con cutoff atoms    57   73 from     0.68510E-01 to     0.74571E-01 ref=     2.6001    
 checkperc> Increasing con cutoff atoms    60   62 from     0.16915E-01 to     0.18361E-01 ref=     2.1518    
 checkperc> Increasing con cutoff atoms    76   77 from     0.13411E-02 to     0.17622E-02 ref=     1.0901    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     9821.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.74     4     3       20.45     1 
 

 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=    73
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     45 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     70 steps, energy/image=    -522.6906417     RMS=3.648524258     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   17.03     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.5276 Dev= 1.15% S= 11.43 time= 1.82
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.48

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     597 steps. Energy=    -534.7747649       time=       1.64
 Minus side of path:                     590 steps. Energy=    -535.2992868       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7747649 0.27456E-01     -534.7473089 0.55198         -535.2992868   6.318   6.240   6.362  16.819
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    17   20 from     0.11314E-01 to     0.13788E-01 ref=     2.0132    
 checkperc> Increasing con cutoff atoms    18   20 from     0.21232E-01 to     0.24940E-01 ref=     2.4244    
 checkperc> Increasing con cutoff atoms    78   79 from     0.14428E-01 to     0.15496E-01 ref=     2.1424    
 checkperc> Increasing con cutoff atoms    17   22 from     0.11683     to     0.11864     ref=     3.0869    
 checkperc> Increasing con cutoff atoms    59   61 from     0.25622E-02 to     0.26330E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms    71   73 from     0.12734E-01 to     0.13631E-01 ref=     3.1378    
 checkperc> Increasing con cutoff atoms    79   80 from     0.23204E-02 to     0.25102E-02 ref=     1.2258    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    37
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     89 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    114 steps, energy/image=    -467.0909076     RMS=23.35846529     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   25.75     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.0977 Dev= 1.02% S= 22.35 time= 3.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.98

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     622 steps. Energy=    -534.4494624       time=       1.76
 Minus side of path:                     677 steps. Energy=    -536.4843141       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4494624  1.4146         -533.0348537  3.4495         -536.4843141  19.622  18.186   3.790  28.234
        Known (#1)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    12   24 from     0.22169E-01 to     0.23212E-01 ref=     2.4643    
 checkperc> Increasing con cutoff atoms    12   25 from     0.48740E-01 to     0.50355E-01 ref=     2.5630    
 checkperc> Increasing con cutoff atoms    12   26 from     0.15897E-01 to     0.16131E-01 ref=     3.8731    
 checkperc> Increasing con cutoff atoms    13   24 from     0.76774E-01 to     0.78162E-01 ref=     2.5515    
 checkperc> Increasing con cutoff atoms    13   25 from     0.15752     to     0.15962     ref=     2.2529    
 checkperc> Increasing con cutoff atoms    13   26 from     0.69419E-01 to     0.71095E-01 ref=     4.0088    
 checkperc> Increasing con cutoff atoms    23   24 from     0.16315E-01 to     0.16395E-01 ref=     2.2454    
 checkperc> Increasing con cutoff atoms    23   26 from     0.43784E-01 to     0.44819E-01 ref=     2.8275    
 checkperc> Increasing con cutoff atoms    60   62 from     0.18361E-01 to     0.18618E-01 ref=     2.1518    
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     695.72    
 decide> The unconnected minima in the chain and their distances are:
     2        1.06     6     5        8.31     4     3        4.90     7 
 

 tryconnect> Interpolation for minima 2_F and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   107
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -529.9244771     RMS=.2060264517E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   1.232     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0041 Dev= 0.08% S= 1.06 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   2.11

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     559 steps. Energy=    -535.2992868       time=       1.34
 Minus side of path:                     542 steps. Energy=    -535.2737449       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2992868 0.26810E-01     -535.2724771 0.12678E-02     -535.2737449   1.069   1.065   6.901  15.505
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 4_U and 5_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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -503.7240987     RMS=23.27216689     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   15.27     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.7152 Dev= 4.62% S= 8.96 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        145
 DNEB run yielded 1 true transition state(s) time=  15.28

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     841 steps. Energy=    -535.6419524       time=       2.81
 Minus side of path:                     635 steps. Energy=    -530.9988259       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6419524  5.3347         -530.3072281 0.69160         -530.9988259  36.878  35.080   1.709  62.598
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    46   48 from     0.16818E-01 to     0.16952E-01 ref=     2.1491    
 checkperc> Increasing con cutoff atoms    57   74 from     0.33785E-01 to     0.35592E-01 ref=     3.8641    
 checkperc> Increasing con cutoff atoms    70   73 from     0.17256E-01 to     0.18237E-01 ref=     2.0280    
 checkperc> Increasing con cutoff atoms    71   73 from     0.13631E-01 to     0.14813E-01 ref=     3.1378    
 checkperc> Increasing con cutoff atoms    79   80 from     0.25102E-02 to     0.25514E-02 ref=     1.2258    
 checkperc> Increasing con cutoff atoms    14   20 from     0.98232E-02 to     0.11445E-01 ref=     3.3718    
 checkperc> Increasing con cutoff atoms    19   20 from     0.38602E-02 to     0.47197E-02 ref=     1.0123    
 checkperc> Increasing con cutoff atoms    45   46 from     0.12793E-02 to     0.13256E-02 ref=     1.0898    
 checkperc> Increasing con cutoff atoms    53   55 from     0.50020E-02 to     0.51369E-02 ref=     1.3417    
 checkperc> Increasing con cutoff atoms    55   56 from     0.27783E-02 to     0.42694E-02 ref=     1.0127    
 checkperc> Increasing con cutoff atoms    57   71 from     0.22962E-01 to     0.26205E-01 ref=     2.4110    
 checkperc> Increasing con cutoff atoms    57   73 from     0.74571E-01 to     0.81310E-01 ref=     2.6001    
 checkperc> Increasing con cutoff atoms    59   70 from     0.47537E-01 to     0.52148E-01 ref=     2.5469    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U and 7_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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -530.9028430     RMS=.1506983997     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   12.61     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.0475 Dev= 0.73% S= 4.91 time= 0.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.55

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     600 steps. Energy=    -536.4843141       time=       1.49
 Minus side of path:                     606 steps. Energy=    -536.4845816       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4843141 0.80463E-01     -536.4038510 0.80731E-01     -536.4845816   5.033   4.899   2.739  39.068
        Known (#7)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1153.1    
 decide> The unconnected minima in the chain and their distances are:
     5        8.31     4 
 

 tryconnect> Interpolation for minima 4_S and 5_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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -521.5865138     RMS=16.51031980     images=  15
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   16.60     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0526 Dev= 3.84% S= 12.14 time= 37.76
 Following    2 images are candidates for TS:   11   18  
 Converged to TS (number of iterations):        130
 Converged to TS (number of iterations):         10
 DNEB run yielded 2 true transition state(s) time=  14.55
 isnewts> transition state is the same as number        5 energy=     -530.3072281407
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     830 steps. Energy=    -535.6419524       time=       2.12
 Minus side of path:                     637 steps. Energy=    -530.9988259       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6419524  5.3347         -530.3072281 0.69160         -530.9988259  36.880  35.082   1.709  62.606
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     622 steps. Energy=    -534.7747649       time=       1.50
 Minus side of path:                     693 steps. Energy=    -535.6419524       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7747649  8.4930         -526.2817658  9.3602         -535.6419524   9.573   8.679   6.412  16.688
        Known (#5)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1345.3    
 decide> The unconnected minima in the chain and their distances are:
     6       11.03     4 
 

 tryconnect> Interpolation for minima 4_S and 6_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=    72
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     59 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     84 steps, energy/image=    -528.1974997     RMS=1.478592466     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   11.98     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1790 Dev= 0.75% S= 11.51 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.29

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     571 steps. Energy=    -535.6419524       time=       1.36
 Minus side of path:                     603 steps. Energy=    -535.9353165       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6419524 0.10540         -535.5365475 0.39877         -535.9353165   6.413   6.050   5.397  19.825
        Known (#8)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    12   24 from     0.23212E-01 to     0.23406E-01 ref=     2.4643    
 checkperc> Increasing con cutoff atoms    12   25 from     0.50355E-01 to     0.50675E-01 ref=     2.5630    
 checkperc> Increasing con cutoff atoms    12   26 from     0.16131E-01 to     0.17575E-01 ref=     3.8731    
 checkperc> Increasing con cutoff atoms    14   18 from     0.19565E-01 to     0.19966E-01 ref=     2.4111    
 checkperc> Increasing con cutoff atoms    22   25 from     0.11777E-01 to     0.11866E-01 ref=     2.0182    
 checkperc> Increasing con cutoff atoms    28   33 from     0.75752E-02 to     0.81425E-02 ref=     2.4463    
 checkperc> Increasing con cutoff atoms    28   35 from     0.16148E-01 to     0.18541E-01 ref=     2.5999    
 checkperc> Increasing con cutoff atoms    31   35 from     0.57354E-02 to     0.62489E-02 ref=     2.0323    
 checkperc> Increasing con cutoff atoms    36   38 from     0.30701E-02 to     0.33136E-02 ref=     1.3404    
 checkperc> Increasing con cutoff atoms    59   64 from     0.14687E-01 to     0.15431E-01 ref=     2.1617    
 checkperc> Increasing con cutoff atoms    60   62 from     0.18618E-01 to     0.18799E-01 ref=     2.1518    
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     709.68    
 decide> The unconnected minima in the chain and their distances are:
    10        8.91     4 
 

 tryconnect> Interpolation for minima 4_S and 10_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=    89
 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=    -521.4974668     RMS=10.55063275     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      4    10 dist=   15.55     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1396 Dev= 0.82% S= 8.99 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.25

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     596 steps. Energy=    -536.0457540       time=       1.43
 Minus side of path:                     643 steps. Energy=    -535.9353165       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0457540 0.62404         -535.4217169 0.51360         -535.9353165   9.640   8.914   4.332  24.703
        Known (#4)                                              Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -534.4494624  1.4146        -533.0348537  3.4495        -536.4843141  19.622  18.186   3.790  28.234
   6     -536.4843141 0.80463E-01    -536.4038510 0.80731E-01    -536.4845816   5.033   4.899   2.739  39.068
   1     -536.4845816  5.1633        -531.3213224  4.7244        -536.0457540  22.856  12.196   8.629  12.400
  10     -536.0457540 0.62404        -535.4217169 0.51360        -535.9353165   9.640   8.914   4.332  24.703
   9     -535.9353165 0.39877        -535.5365475 0.10540        -535.6419524   6.413   6.050   5.397  19.825
   8     -535.6419524  9.3602        -526.2817658  8.4930        -534.7747649   9.573   8.679   6.412  16.688
   2     -534.7747649 0.27456E-01    -534.7473089 0.55198        -535.2992868   6.318   6.240   6.362  16.819
   4     -535.2992868 0.26810E-01    -535.2724771 0.12678E-02    -535.2737449   1.069   1.065   6.901  15.505

 Number of TS in the path       =      8
 Number of cycles               =      6

 Elapsed time=                               151.57
 OPTIM> # of energy calls=                         18 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             46237 time=          92.78 %= 61.2
 OPTIM> # of energy+gradient+Hessian calls=       544 time=          30.76 %= 20.3
