
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/27/2012 at 17:42:25
  [-O]verwriting output

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


 Here is the input file:

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

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

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  654 Cartesian coordinates will be optimised for  218 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.05000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -451.7313860     RMS force=    0.8269256282E-06
 OPTIM> Final energy  =    -449.5744793     RMS force=    0.9919334803E-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      68.15213764    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.24131E+06
 decide> The unconnected minima in the chain and their distances are:
     2       62.19     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    735 fraction=    0.990000 images=     6 time=       1.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    760 steps, energy/image=    -146.8301275     RMS=17.94647098     images=   7
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   66.89     Attempts, images and iterations=     0    20   700
 lbfgs> Final DNEB force constant     0.6897496597E-01
 Double-ended search iterations= 700 RMS= 0.0300 Dev= 4.35% S= 74.33 time= 104.64
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=  61.47

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1392 steps. Energy=    -447.6521842       time=      16.95
 Minus side of path:                    1866 steps. Energy=    -453.1020588       time=      27.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.6521842 0.67636         -446.9758214  6.1262         -453.1020588  60.591  56.820   2.296  94.932
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   166  167 from     0.41196E-02 to     0.41296E-02 ref=     1.7755    
 checkperc> Increasing con cutoff atoms     1   10 from     0.87773E-02 to     0.14825E-01 ref=     2.8596    
 checkperc> Increasing con cutoff atoms     1   11 from     0.93085E-02 to     0.13015E-01 ref=     3.7709    
 checkperc> Increasing con cutoff atoms     4    5 from     0.51490E-02 to     0.55781E-02 ref=     2.0725    
 checkperc> Increasing con cutoff atoms     4    7 from     0.18966E-01 to     0.19116E-01 ref=     2.7553    
 checkperc> Increasing con cutoff atoms     4   10 from     0.30835E-01 to     0.50663E-01 ref=     3.2465    
 checkperc> Increasing con cutoff atoms     4   11 from     0.33877E-01 to     0.46902E-01 ref=     4.0185    
 checkperc> Increasing con cutoff atoms     5    6 from     0.56904E-03 to     0.60878E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms     5    7 from     0.11328E-02 to     0.14545E-02 ref=     1.5352    
 checkperc> Increasing con cutoff atoms     5    8 from     0.31530E-02 to     0.50307E-02 ref=     2.1712    
 checkperc> Increasing con cutoff atoms     5    9 from     0.15446E-02 to     0.15796E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms     5   10 from     0.24560E-02 to     0.39415E-02 ref=     2.4160    
 checkperc> Increasing con cutoff atoms     5   11 from     0.16583E-02 to     0.28286E-02 ref=     3.2692    
 checkperc> Increasing con cutoff atoms     5   12 from     0.16950E-02 to     0.21645E-02 ref=     1.5302    
 checkperc> Increasing con cutoff atoms     6   10 from     0.13632E-01 to     0.32395E-01 ref=     2.6443    
 checkperc> Increasing con cutoff atoms     6   11 from     0.13660E-01 to     0.26689E-01 ref=     3.5257    
 checkperc> Increasing con cutoff atoms     7   12 from     0.17337E-01 to     0.19472E-01 ref=     2.5237    
 checkperc> Increasing con cutoff atoms     8    9 from     0.87318E-03 to     0.11158E-02 ref=     1.7760    
 checkperc> Increasing con cutoff atoms     8   12 from     0.32762E-01 to     0.54273E-01 ref=     2.7800    
 checkperc> Increasing con cutoff atoms     9   10 from     0.99542E-03 to     0.11434E-02 ref=     2.0601    
 checkperc> Increasing con cutoff atoms    10   11 from     0.71452E-04 to     0.78261E-04 ref=    0.98142    
 checkperc> Increasing con cutoff atoms    10   12 from     0.10551E-01 to     0.10691E-01 ref=     3.7684    
 checkperc> Increasing con cutoff atoms    11   12 from     0.15474E-01 to     0.16482E-01 ref=     4.4788    
 checkperc> Increasing con cutoff atoms    12   14 from     0.29572E-02 to     0.33715E-02 ref=     1.3411    
 checkperc> Increasing con cutoff atoms    14   15 from     0.35350E-02 to     0.38657E-02 ref=     1.0148    
 checkperc> Increasing con cutoff atoms    78   86 from     0.20713E-01 to     0.31789E-01 ref=     3.9236    
 checkperc> Increasing con cutoff atoms    80   81 from     0.27178E-02 to     0.27829E-02 ref=     1.0884    
 checkperc> Increasing con cutoff atoms    80   86 from     0.16893E-01 to     0.32268E-01 ref=     2.5364    
 checkperc> Increasing con cutoff atoms    83   86 from     0.32531E-02 to     0.66589E-02 ref=     1.5346    
 checkperc> Increasing con cutoff atoms    83   88 from     0.61596E-02 to     0.19692E-01 ref=     2.4068    
 checkperc> Increasing con cutoff atoms    84   87 from     0.75036E-01 to     0.32687     ref=     3.2202    
 checkperc> Increasing con cutoff atoms    84   88 from     0.81040E-01 to     0.35782     ref=     2.5867    
 checkperc> Increasing con cutoff atoms   116  118 from     0.16031E-02 to     0.17821E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms   136  141 from     0.54178E-01 to     0.55754E-01 ref=     2.6079    
 checkperc> Increasing con cutoff atoms   151  152 from     0.11600E-02 to     0.11639E-02 ref=     1.0816    
 checkperc> Increasing con cutoff atoms   174  194 from     0.67019E-02 to     0.67730E-02 ref=     1.5458    
 checkperc> Increasing con cutoff atoms   206  207 from     0.24998E-02 to     0.25097E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms   209  211 from     0.87249E-03 to     0.89056E-03 ref=     1.0943    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.22618E+06
 decide> The unconnected minima in the chain and their distances are:
     2       56.29     3     3       36.12     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1162 fraction=    0.990000 images=    13 time=       2.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1187 steps, energy/image=    -374.0274948     RMS=.7455301240     images=  14
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   114.0     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0320 Dev= 0.58% S= 59.27 time= 139.30
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=  56.87
 isnewts> transition state is the same as number        1 energy=     -446.9758213505
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1399 steps. Energy=    -447.6521842       time=      15.53
 Minus side of path:                    1890 steps. Energy=    -453.1020588       time=      24.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.6521842 0.67636         -446.9758214  6.1262         -453.1020588  60.588  56.816   2.294  95.043
        Known (#3)                                              Known (#4)
 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=    33
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    202 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    227 steps, energy/image=    -385.8921676     RMS=15.62844748     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   41.54     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0451 Dev= 3.26% S= 38.31 time= 37.36
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=  45.52

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1292 steps. Energy=    -447.6521842       time=      14.72
 Minus side of path:                    1283 steps. Energy=    -447.6910060       time=      14.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.6521842 0.52544E-01     -447.5996404 0.91366E-01     -447.6910060  22.823  22.397   2.417  90.185
        Known (#3)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    78   91 from     0.18705E-01 to     0.21670E-01 ref=     2.4519    
 checkperc> Increasing con cutoff atoms    78   93 from     0.18913E-01 to     0.25027E-01 ref=     3.8538    
 checkperc> Increasing con cutoff atoms    79   86 from     0.64621E-01 to     0.66911E-01 ref=     4.1339    
 checkperc> Increasing con cutoff atoms    93  105 from     0.21551E-01 to     0.22108E-01 ref=     2.4736    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.23430E+06
 decide> The unconnected minima in the chain and their distances are:
     2       60.22     5     5       24.77     1 
 

 tryconnect> Interpolation for minima 2_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    945 fraction=    0.990000 images=     5 time=       1.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    970 steps, energy/image=    -422.9511220     RMS=1.013521837     images=   6
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   62.39     Attempts, images and iterations=     0    18   630
 lbfgs> Final DNEB force constant     0.9243305120E-01
 Double-ended search iterations= 630 RMS= 0.0141 Dev= 5.40% S= 70.19 time= 85.34
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        176
 DNEB run yielded 1 true transition state(s) time= 102.63
 isnewts> transition state is the same as number        1 energy=     -446.9758213504
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> Interpolation for minima 1_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=   126
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    105 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    130 steps, energy/image=    -427.8920503     RMS=7.211248815     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   29.53     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 280 RMS= 0.0984 Dev= 2.49% S= 25.50 time= 16.85
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  28.08

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1641 steps. Energy=    -451.7313860       time=      20.11
 Minus side of path:                    1272 steps. Energy=    -447.6910060       time=      13.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7313860  4.0528         -447.6785482 0.12458E-01     -447.6910060  25.064  24.767   4.519  48.240
        Known (#1)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.35785E+06
 decide> The unconnected minima in the chain and their distances are:
     2       56.29     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=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    573 fraction=    0.990000 images=    29 time=       7.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    598 steps, energy/image=    -127.0306455     RMS=2.015079602     images=  30
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   247.0     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      7253.629591    
 Double-ended search iterations= 829 RMS= 6.2980 Dev= 0.11% S= 56.83 time= 142.35
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  71.58
 isnewts> transition state is the same as number        1 energy=     -446.9758213509
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.41003E+06
 decide> The unconnected minima in the chain and their distances are:
     2       74.03     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=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1609 fraction=    0.990000 images=     8 time=       3.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1634 steps, energy/image=    -370.7151728     RMS=1.405239019     images=   9
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   79.81     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 805 RMS= 0.0589 Dev= 8.15% S= 96.07 time= 138.93
 Following    2 images are candidates for TS:    7   13  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):        174
 DNEB run yielded 2 true transition state(s) time= 127.82

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1323 steps. Energy=    -449.5744793       time=      15.38
 Minus side of path:                    2163 steps. Energy=    -453.1020588       time=      33.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.5744793 0.59151         -448.9829704  4.1191         -453.1020588  80.173  75.035   3.393  64.242
        Known (#2)                                              Known (#4)

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1416 steps. Energy=    -450.6707192       time=      18.13
 Minus side of path:                    1998 steps. Energy=    -453.1106269       time=      30.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6707192  2.4087         -448.2620113  4.8486         -453.1106269  90.726  71.981   2.053 106.180
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    54   79 from     0.58791E-01 to     0.61023E-01 ref=     4.1599    
 checkperc> Increasing con cutoff atoms    74   79 from     0.75533E-01 to     0.78901E-01 ref=     2.6748    
 checkperc> Increasing con cutoff atoms    78   82 from     0.13354E-01 to     0.13389E-01 ref=     2.1518    
 checkperc> Increasing con cutoff atoms    79   89 from     0.14223E-01 to     0.16216E-01 ref=     2.1386    
 checkperc> Increasing con cutoff atoms    80   81 from     0.27829E-02 to     0.28013E-02 ref=     1.0884    
 checkperc> Increasing con cutoff atoms    81   85 from     0.51578E-01 to     0.61668E-01 ref=     2.4610    
 checkperc> Increasing con cutoff atoms    82   84 from     0.52845E-01 to     0.70474E-01 ref=     2.5106    
 checkperc> Increasing con cutoff atoms    85   87 from     0.13720     to     0.14489     ref=     2.6587    
 checkperc> Increasing con cutoff atoms    85   88 from     0.12568     to     0.13479     ref=     3.1591    
 checkperc> Increasing con cutoff atoms   144  146 from     0.24580E-02 to     0.27695E-02 ref=     1.3770    
 checkperc> Increasing con cutoff atoms   144  147 from     0.81456E-02 to     0.92536E-02 ref=     2.5473    
 checkperc> Increasing con cutoff atoms   144  148 from     0.13175E-01 to     0.14751E-01 ref=     2.8838    
 checkperc> Increasing con cutoff atoms   144  149 from     0.56623E-02 to     0.69715E-02 ref=     3.7616    
 checkperc> Increasing con cutoff atoms   144  150 from     0.77173E-02 to     0.77940E-02 ref=     4.6844    
 checkperc> Increasing con cutoff atoms   144  151 from     0.56277E-02 to     0.66127E-02 ref=     4.1375    
 checkperc> Increasing con cutoff atoms   144  152 from     0.61254E-02 to     0.71066E-02 ref=     5.2169    
 checkperc> Increasing con cutoff atoms   145  146 from     0.90979E-02 to     0.10198E-01 ref=     2.1355    
 checkperc> Increasing con cutoff atoms   145  147 from     0.18730E-01 to     0.20720E-01 ref=     2.9280    
 checkperc> Increasing con cutoff atoms   145  148 from     0.25715E-01 to     0.28133E-01 ref=     2.8832    
 checkperc> Increasing con cutoff atoms   145  149 from     0.17640E-01 to     0.19599E-01 ref=     4.2884    
 checkperc> Increasing con cutoff atoms   145  150 from     0.19570E-01 to     0.21681E-01 ref=     5.0757    
 checkperc> Increasing con cutoff atoms   145  151 from     0.15580E-01 to     0.17173E-01 ref=     4.9057    
 checkperc> Increasing con cutoff atoms   145  152 from     0.16262E-01 to     0.17880E-01 ref=     5.9858    
 checkperc> Increasing con cutoff atoms   145  153 from     0.10347E-01 to     0.11396E-01 ref=     4.4769    
 checkperc> Increasing con cutoff atoms   145  154 from     0.10046E-01 to     0.10862E-01 ref=     5.3592    
 checkperc> Increasing con cutoff atoms   145  155 from     0.82075E-02 to     0.91158E-02 ref=     3.2078    
 checkperc> Increasing con cutoff atoms   146  149 from     0.20550E-02 to     0.27175E-02 ref=     2.4214    
 checkperc> Increasing con cutoff atoms   146  151 from     0.53895E-02 to     0.58926E-02 ref=     2.7858    
 checkperc> Increasing con cutoff atoms   146  152 from     0.59649E-02 to     0.64711E-02 ref=     3.8679    
 checkperc> Increasing con cutoff atoms     8   11 from     0.19935E-02 to     0.20358E-02 ref=     2.3204    
 checkperc> Increasing con cutoff atoms    25   27 from     0.59330E-02 to     0.80933E-02 ref=     2.9301    
 checkperc> Increasing con cutoff atoms    25   29 from     0.53106E-02 to     0.81213E-02 ref=     4.2896    
 checkperc> Increasing con cutoff atoms    25   30 from     0.70273E-02 to     0.84617E-02 ref=     5.0795    
 checkperc> Increasing con cutoff atoms    25   31 from     0.39834E-02 to     0.54405E-02 ref=     4.9044    
 checkperc> Increasing con cutoff atoms    25   32 from     0.39852E-02 to     0.56552E-02 ref=     5.9847    
 checkperc> Increasing con cutoff atoms    76   79 from     0.12958E-01 to     0.15588E-01 ref=     2.0936    
 checkperc> Increasing con cutoff atoms    77   79 from     0.89170E-01 to     0.95138E-01 ref=     2.9056    
 checkperc> Increasing con cutoff atoms   133  135 from     0.11033E-01 to     0.11370E-01 ref=     3.1336    
 checkperc> Increasing con cutoff atoms   136  138 from     0.73623E-02 to     0.73788E-02 ref=     1.5442    
 checkperc> Increasing con cutoff atoms   206  207 from     0.25097E-02 to     0.25226E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms   209  211 from     0.89121E-03 to     0.93706E-03 ref=     1.0943    
 Connection established between members of the U set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -451.7313860  4.0528        -447.6785482 0.12458E-01    -447.6910060  25.064  24.767   4.519  48.240
   3     -447.6910060 0.91366E-01    -447.5996404 0.52544E-01    -447.6521842  22.823  22.397   2.417  90.185
   1     -447.6521842 0.67636        -446.9758214  6.1262        -453.1020588  60.591  56.820   2.296  94.932
   5     -453.1020588  4.1191        -448.9829704 0.59151        -449.5744793  80.173  75.035   3.393  64.242

 Number of TS in the path       =      4
 Number of cycles               =      5

 Elapsed time=                              1436.24
 OPTIM> # of energy calls=                         14 time=           0.10 %=  0.0
 OPTIM> # of energy+gradient calls=            121888 time=         902.43 %= 62.8
 OPTIM> # of energy+gradient+Hessian calls=       788 time=         231.95 %= 16.1
