
 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 05/25/2012 at 12:49:16
  [-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> 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
 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> 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


 KeyInt>> Using natural internal coordinates. # of coords =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -450.5726244     RMS force=    0.9655337902E-06
 OPTIM> Final energy  =    -451.7697439     RMS force=    0.9969703124E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.27017E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.65     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 2_F using 19 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 665 RMS= 0.0367 Dev= 4.80% S= 87.15 time= 96.03
 Following    2 images are candidates for TS:    7   13  
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):        117
 DNEB run yielded 2 true transition state(s) time= 111.11

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1342 steps. Energy=    -451.1489629       time=      14.03
 Minus side of path:                    1345 steps. Energy=    -450.5000252       time=      14.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.1489629  4.1635         -446.9854293  3.5146         -450.5000252  27.540  21.538  23.158   9.414
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1346 steps. Energy=    -452.4517835       time=      14.30
 Minus side of path:                    1346 steps. Energy=    -452.3730633       time=      14.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4517835 0.34693         -452.1048521 0.26821         -452.3730633  23.129  17.781   2.008 108.562
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     98971.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.74     5     5       36.78     3     4       15.31     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 5_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0760 Dev= 1.35% S= 40.26 time= 26.39
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        141
 DNEB run yielded 1 true transition state(s) time=  76.74
 isnewts> transition state is the same as number        2 energy=     -452.1048521274
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1350 steps. Energy=    -452.4517835       time=      14.15
 Minus side of path:                    1354 steps. Energy=    -452.3730633       time=      14.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4517835 0.34693         -452.1048521 0.26821         -452.3730633  23.129  17.781   2.008 108.560
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 3_U and 5_U using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0367 Dev= 1.16% S= 38.48 time= 31.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=  29.93

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1402 steps. Energy=    -451.4064176       time=      14.84
 Minus side of path:                    1518 steps. Energy=    -452.4517835       time=      16.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.4064176 0.55987         -450.8465506  1.6052         -452.4517835  52.916  51.124   2.000 109.006
        *NEW* (Placed in 7)                                     Known (#5)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0310 Dev= 0.04% S= 15.34 time= 4.25
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  25.93

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1315 steps. Energy=    -450.5000252       time=      13.56
 Minus side of path:                    1316 steps. Energy=    -450.5726244       time=      13.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5000252 0.33570E-01     -450.4664552 0.10617         -450.5726244  15.474  15.312   2.002 108.874
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     63866.    
 decide> The unconnected minima in the chain and their distances are:
     2       38.36     6     7       19.49     3 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 6_U using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 385 RMS= 0.1104 Dev= 0.73% S= 43.29 time= 31.83
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         50
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 157.51

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1506 steps. Energy=    -452.9616497       time=      16.46
 Minus side of path:                    2204 steps. Energy=    -454.2765519       time=      29.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9616497  2.9416         -450.0200165  4.2565         -454.2765519  92.240  83.447   2.330  93.582
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 3_S and 7_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0118 Dev= 0.10% S= 19.54 time= 6.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=  43.88

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1375 steps. Energy=    -451.4064176       time=      14.93
 Minus side of path:                    1288 steps. Energy=    -451.1489629       time=      14.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.4064176 0.26419         -451.1422251 0.67378E-02     -451.1489629  19.946  19.502   2.043 106.688
        Known (#7)                                              Known (#3)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     60172.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.00     8     8       32.13     6 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 8_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0404 Dev= 1.10% S= 30.41 time= 16.88
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  35.72

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1326 steps. Energy=    -452.9616497       time=      16.22
 Minus side of path:                    1355 steps. Energy=    -451.7697439       time=      17.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9616497  1.4654         -451.4962615 0.27348         -451.7697439  32.033  30.000   1.655 131.748
        Known (#8)                                              Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 6_S and 8_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0891 Dev= 2.29% S= 37.86 time= 21.82
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  28.52
 isnewts> transition state is the same as number        6 energy=     -450.0200165321
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1510 steps. Energy=    -452.9616497       time=      16.69
 Minus side of path:                    2214 steps. Energy=    -454.2765519       time=      31.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9616497  2.9416         -450.0200165  4.2565         -454.2765519  92.240  83.448   2.327  93.698
        Known (#8)                                              Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     57074.    
 decide> The unconnected minima in the chain and their distances are:
     8       38.50     5 
 

 tryconnect> 385-iteration DNEB run for minima 5_S and 8_F using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 385 RMS= 0.1197 Dev= 1.97% S= 45.58 time= 31.61
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  29.25
 isnewts> transition state is the same as number        6 energy=     -450.0200165320
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     66366.    
 decide> The unconnected minima in the chain and their distances are:
     8       32.13     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 8_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5404369067E-01
 Double-ended search iterations= 805 RMS= 0.0344 Dev= 5.62% S= 51.38 time= 137.56
 Following    2 images are candidates for TS:    9   14  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time= 140.23
 isnewts> transition state is the same as number        6 energy=     -450.0200165320
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     91279.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.74     5 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7984714498E-01
 Double-ended search iterations= 805 RMS= 0.0295 Dev= 8.76% S= 55.62 time= 138.77
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=  49.87
 isnewts> transition state is the same as number        8 energy=     -451.4962615126
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1334 steps. Energy=    -451.7697439       time=      13.87
 Minus side of path:                    1327 steps. Energy=    -452.9616497       time=      13.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7697439 0.27348         -451.4962615  1.4654         -452.9616497  32.033  30.000   1.655 131.739
        Known (#2)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.11292E+06
 decide> The unconnected minima in the chain and their distances are:
     2       38.36     6 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1300625854    
 Double-ended search iterations= 805 RMS= 0.0265 Dev= 5.58% S= 51.90 time= 138.63
 Following    3 images are candidates for TS:    6   10   14  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         21
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time= 162.98
 isnewts> transition state is the same as number        8 energy=     -451.4962615155
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number        6 energy=     -450.0200165320
 tryconnect> Will not repeat search for TS      2 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.11415E+06
 decide> The unconnected minima in the chain and their distances are:
     8       38.50     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 8_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9705470377E-01
 Double-ended search iterations= 805 RMS= 0.0413 Dev= 8.50% S= 61.07 time= 137.46
 Following    2 images are candidates for TS:   11   14  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time= 136.97
 isnewts> transition state is the same as number        6 energy=     -450.0200165320
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.18536E+06
 decide> The unconnected minima in the chain and their distances are:
     2       57.02     4 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 4_S using 17 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1300625854    
 Double-ended search iterations= 595 RMS= 0.0577 Dev= 4.92% S= 81.52 time= 75.67
 Following    2 images are candidates for TS:    8   11  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time= 188.37

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1463 steps. Energy=    -454.1019136       time=      15.77
 Minus side of path:                    1309 steps. Energy=    -451.9386966       time=      13.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.1019136  4.7454         -449.3564730  2.5822         -451.9386966  40.568  26.628   6.475  33.667
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     18437.    
 decide> The unconnected minima in the chain and their distances are:
     8       16.10    11    11       24.25     6 
 

 tryconnect> 140-iteration DNEB run for minima 8_F and 11_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.5882 Dev= 0.95% S= 31.23 time= 4.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        238
 DNEB run yielded 1 true transition state(s) time= 132.10

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1569 steps. Energy=    -452.9616497       time=      17.47
 Minus side of path:                    1384 steps. Energy=    -454.0430147       time=      14.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9616497  1.7246         -451.2370989  2.8059         -454.0430147  70.858  66.467   2.558  85.220
        Known (#8)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 6_S and 11_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1342 Dev= 0.44% S= 26.77 time= 12.84
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 150.16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     23904.    
 decide> The unconnected minima in the chain and their distances are:
     8       16.10    11    10       24.96     6 
 

 tryconnect> 805-iteration DNEB run for minima 8_F and 11_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8803147734E-01
 Double-ended search iterations= 805 RMS= 0.0279 Dev= 3.52% S= 60.74 time= 136.69
 Following    2 images are candidates for TS:    9   20  
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=  63.25
 isnewts> transition state is the same as number       11 energy=     -449.3564729835
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1505 steps. Energy=    -454.1019136       time=      16.51
 Minus side of path:                    1582 steps. Energy=    -452.9616497       time=      17.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.1019136  6.0452         -448.0566714  4.9050         -452.9616497  57.480  27.777   5.348  40.765
        Known (#10)                                             Known (#8)
 Unconnected minimum 10 found its way to F set.

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1476 steps. Energy=    -454.1019136       time=      15.99
 Minus side of path:                    1304 steps. Energy=    -451.9386966       time=      13.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.1019136  4.7454         -449.3564730  2.5822         -451.9386966  40.568  26.629   6.474  33.671
        Known (#10)                                             Known (#11)
 Alternative path found between members of the F set.

 tryconnect> 245-iteration DNEB run for minima 6_S and 10_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 245 RMS= 0.2666 Dev= 0.52% S= 28.84 time= 12.90
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=  55.59
 isnewts> transition state is the same as number       11 energy=     -449.3564729835
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     27832.    
 decide> The unconnected minima in the chain and their distances are:
    11       30.31     5 
 

 tryconnect> 315-iteration DNEB run for minima 5_S and 11_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0543 Dev= 0.58% S= 33.37 time= 21.13
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=  44.32
 isnewts> transition state is the same as number        2 energy=     -452.1048521279
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     28529.    
 decide> The unconnected minima in the chain and their distances are:
    11       24.25     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 11_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0180 Dev= 3.43% S= 32.57 time= 137.19
 Following    1 images are candidates for TS:   13  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 143.15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     31119.    
 decide> The unconnected minima in the chain and their distances are:
    10       24.96     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 10_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0420 Dev= 4.26% S= 39.70 time= 138.01
 Following    2 images are candidates for TS:   10   16  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time= 182.50
 isnewts> transition state is the same as number       11 energy=     -449.3564729835
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     35303.    
 decide> The unconnected minima in the chain and their distances are:
    10       32.80     5 
 

 tryconnect> 315-iteration DNEB run for minima 5_S and 10_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0583 Dev= 1.22% S= 41.09 time= 21.28
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 117.66
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     55664.    
 decide> The unconnected minima in the chain and their distances are:
    11       30.31     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 11_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1070028109    
 Double-ended search iterations= 805 RMS= 0.0123 Dev= 5.76% S= 42.37 time= 137.31
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=  43.46
 isnewts> transition state is the same as number        2 energy=     -452.1048521276
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     70606.    
 decide> The unconnected minima in the chain and their distances are:
    10       32.80     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 10_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1742963037    
 Double-ended search iterations= 805 RMS= 0.0699 Dev= 7.25% S= 57.93 time= 138.11
 Following    2 images are candidates for TS:    8   15  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time=  63.12
 isnewts> transition state is the same as number       11 energy=     -449.3564729835
 tryconnect> Will not repeat search for TS      2 same as TS     11

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1337 steps. Energy=    -452.4517835       time=      13.94
 Minus side of path:                    1583 steps. Energy=    -451.5702578       time=      17.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4517835  4.3362         -448.1155337  3.4547         -451.5702578  41.786  31.944   6.035  36.122
        Known (#5)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2927.2    
 decide> The unconnected minima in the chain and their distances are:
     2       14.30    13 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 13_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.8647 Dev= 0.88% S= 31.10 time= 4.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  64.73

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    2138 steps. Energy=    -454.2765519       time=      28.00
 Minus side of path:                    1658 steps. Energy=    -452.5701533       time=      19.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2765519  4.2291         -450.0474961  2.5227         -452.5701533 107.972  34.671   3.570  61.072
        Known (#9)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     5854.3    
 decide> The unconnected minima in the chain and their distances are:
     2       14.30    13 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 13_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0651 Dev= 4.33% S= 48.63 time= 138.88
 Following    2 images are candidates for TS:    9   18  
 Converged to TS (number of iterations):         60
 Converged to TS (number of iterations):         92
 DNEB run yielded 2 true transition state(s) time=  96.09
 isnewts> transition state is the same as number       13 energy=     -448.0566713586
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       11 energy=     -449.3564729835
 tryconnect> Will not repeat search for TS      2 same as TS     11

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1584 steps. Energy=    -452.9616497       time=      17.74
 Minus side of path:                    1494 steps. Energy=    -454.1019136       time=      16.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9616497  4.9050         -448.0566714  6.0452         -454.1019136  57.479  27.779   5.342  40.806
        Known (#8)                                              Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 14 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     29256.    
 decide> The unconnected minima in the chain and their distances are:
    11       30.81    13 
 

 tryconnect> 315-iteration DNEB run for minima 11_F and 13_S using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0180 Dev= 0.43% S= 31.20 time= 21.25
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  23.41

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1302 steps. Energy=    -451.9386966       time=      13.30
 Minus side of path:                    1372 steps. Energy=    -451.5702578       time=      14.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9386966 0.76999         -451.1687103 0.40155         -451.5702578  31.779  30.815   1.511 144.279
        Known (#11)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -450.5726244 0.10617        -450.4664552 0.33570E-01    -450.5000252  15.474  15.312   2.002 108.874
   1     -450.5000252  3.5146        -446.9854293  4.1635        -451.1489629  27.540  21.538  23.158   9.414
   7     -451.1489629 0.67378E-02    -451.1422251 0.26419        -451.4064176  19.946  19.502   2.043 106.688
   4     -451.4064176 0.55987        -450.8465506  1.6052        -452.4517835  52.916  51.124   2.000 109.006
  15     -452.4517835  4.3362        -448.1155337  3.4547        -451.5702578  41.786  31.944   6.035  36.122
  18     -451.5702578 0.40155        -451.1687103 0.76999        -451.9386966  31.779  30.815   1.511 144.279
  11     -451.9386966  2.5822        -449.3564730  4.7454        -454.1019136  40.568  26.628   6.475  33.667
  13     -454.1019136  6.0452        -448.0566714  4.9050        -452.9616497  57.480  27.777   5.348  40.765
   8     -452.9616497  1.4654        -451.4962615 0.27348        -451.7697439  32.033  30.000   1.655 131.748

 Number of TS in the path       =      9
 Number of cycles               =     21

 Elapsed time=                              4810.85
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            359188 time=        2650.86 %= 55.1
 OPTIM> # of energy+gradient+Hessian calls=      4196 time=        1139.18 %= 23.7
