
 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 05/23/2012 at 21:47:31
  [-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=    -447.6183047     RMS force=    0.9037121059E-06
 OPTIM> Final energy  =    -448.1533360     RMS force=    0.9654713322E-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=    0.19913E+06
 decide> The unconnected minima in the chain and their distances are:
     2       58.40     1 
 

 tryconnect> 595-iteration DNEB run for minima 1_S and 2_F using 17 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 595 RMS= 0.1127 Dev= 5.68% S= 73.43 time= 75.80
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  51.27

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1562 steps. Energy=    -447.4441040       time=      22.99
 Minus side of path:                    1942 steps. Energy=    -450.1624210       time=      32.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.4441040  5.9623         -441.4818003  8.6806         -450.1624210  63.101  44.393   2.631  82.853
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 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=    0.13401E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.72     4     3       15.23     1 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 4_U using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 525 RMS= 0.0470 Dev= 1.30% S= 56.63 time= 59.49
 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= 179.13

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 3.1861 Dev= 0.28% S= 15.38 time= 4.28
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  51.71

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1305 steps. Energy=    -447.8063070       time=      15.45
 Minus side of path:                    1320 steps. Energy=    -447.4441040       time=      17.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8063070 0.41879         -447.3875195 0.56584E-01     -447.4441040  17.429  16.560   3.890  56.041
        *NEW* (Placed in 5)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.10333E+06
 decide> The unconnected minima in the chain and their distances are:
     2       45.83     5     3       15.23     1 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 5_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 455 RMS= 0.0490 Dev= 4.77% S= 57.17 time= 44.67
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=  58.07
 isnewts> transition state is the same as number        1 energy=     -441.4818003071
 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:                    1577 steps. Energy=    -447.4441040       time=      18.48
 Minus side of path:                    1961 steps. Energy=    -450.1624210       time=      27.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.4441040  5.9623         -441.4818003  8.6806         -450.1624210  63.125  44.384   2.658  82.028
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0100 Dev= 5.39% S= 17.84 time= 138.36
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  31.82

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1375 steps. Energy=    -448.0353151       time=      14.78
 Minus side of path:                    1309 steps. Energy=    -447.6183047       time=      13.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0353151 0.74112         -447.2941981 0.32411         -447.6183047  25.267  23.646   3.355  64.983
        *NEW* (Placed in 6)                                     Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     95972.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.78     6 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 6_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 455 RMS= 0.0714 Dev= 5.09% S= 56.97 time= 43.93
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=  62.40
 isnewts> transition state is the same as number        1 energy=     -441.4818003077
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.14974E+06
 decide> The unconnected minima in the chain and their distances are:
     2       52.96     3     5       10.53     6 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 3_U using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8803147734E-01
 Double-ended search iterations= 525 RMS= 0.0759 Dev= 5.65% S= 84.35 time= 58.89
 Following    2 images are candidates for TS:    7   12  
 Converged to TS (number of iterations):        137
 Converged to TS (number of iterations):        192
 DNEB run yielded 2 true transition state(s) time= 195.31

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1344 steps. Energy=    -447.8799785       time=      14.62
 Minus side of path:                    1678 steps. Energy=    -448.8008734       time=      19.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8799785  1.3240         -446.5560229  2.2449         -448.8008734  57.200  44.735   1.902 114.599
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1318 steps. Energy=    -446.3639416       time=      13.90
 Minus side of path:                    1365 steps. Energy=    -446.5950048       time=      14.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3639416 0.66240E-02     -446.3573176 0.23769         -446.5950048  16.128  14.771   2.779  78.451
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 6_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0196 Dev= 0.12% S= 10.54 time= 2.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  28.96

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1307 steps. Energy=    -447.8063070       time=      13.60
 Minus side of path:                    1299 steps. Energy=    -448.0353151       time=      13.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8063070 0.42374E-02     -447.8020697 0.23325         -448.0353151  10.712  10.533   2.741  79.527
        Known (#5)                                              Known (#6)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     63026.    
 decide> The unconnected minima in the chain and their distances are:
     2       38.69     8     8       17.25     6 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 8_U using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0302 Dev= 1.65% S= 41.16 time= 31.53
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  44.45

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1329 steps. Energy=    -448.1533360       time=      14.32
 Minus side of path:                    1481 steps. Energy=    -448.8008734       time=      16.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1533360  1.4421         -446.7112499  2.0896         -448.8008734  42.560  38.799   3.795  57.437
        Known (#2)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 6_S and 8_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.2622 Dev= 0.81% S= 19.36 time= 6.59
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=  67.43
 isnewts> transition state is the same as number        1 energy=     -441.4818003071
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     7431.8    
 decide> The unconnected minima in the chain and their distances are:
     8       19.51     5 
 

 tryconnect> 175-iteration DNEB run for minima 5_S and 8_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.2720 Dev= 1.10% S= 21.97 time= 6.57
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=  53.53
 isnewts> transition state is the same as number        1 energy=     -441.4818003072
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     8960.3    
 decide> The unconnected minima in the chain and their distances are:
     8       16.90     9    10       16.04     3 
 

 tryconnect> 175-iteration DNEB run for minima 8_F and 9_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.3086 Dev= 0.86% S= 21.65 time= 6.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=  40.45

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1785 steps. Energy=    -448.8008734       time=      21.84
 Minus side of path:                    2021 steps. Energy=    -447.0403625       time=      26.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8008734  6.8746         -441.9263223  5.1140         -447.0403625  87.184  16.723  24.452   8.915
        Known (#8)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 10_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1152 Dev= 0.19% S= 16.57 time= 4.24
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  26.41

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1283 steps. Energy=    -446.5950048       time=      13.37
 Minus side of path:                    1903 steps. Energy=    -448.4376628       time=      24.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.5950048  1.8911         -444.7039446  3.7337         -448.4376628  41.252  37.131   2.816  77.403
        Known (#10)                                             *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     7607.1    
 decide> The unconnected minima in the chain and their distances are:
    11       16.10     9    12       15.09     4 
 

 tryconnect> 140-iteration DNEB run for minima 9_U and 11_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0898 Dev= 0.64% S= 16.27 time= 4.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  24.26

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1332 steps. Energy=    -446.8640713       time=      13.98
 Minus side of path:                    1313 steps. Energy=    -447.0403625       time=      13.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.8640713 0.74653         -446.1175418 0.92282         -447.0403625   2.932   2.826  24.792   8.793
        *NEW* (Placed in 13)                                    Known (#11)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 4_S and 12_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4064 Dev= 0.71% S= 30.31 time= 4.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=  69.53

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1580 steps. Energy=    -450.1624210       time=      17.89
 Minus side of path:                    1337 steps. Energy=    -449.4365095       time=      14.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1624210  2.4130         -447.7494627  1.6870         -449.4365095  52.769  29.224   1.865 116.911
        Known (#4)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     10261.    
 decide> The unconnected minima in the chain and their distances are:
     8       17.25     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      1.009492144    
 Double-ended search iterations= 805 RMS= 0.1082 Dev= 5.32% S= 34.62 time= 136.87
 Following    2 images are candidates for TS:    9   22  
 Converged to TS (number of iterations):         80
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        237
 DNEB run yielded 2 true transition state(s) time= 167.44
 isnewts> transition state is the same as number        1 energy=     -441.4818003051
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1807 steps. Energy=    -448.8027524       time=      22.02
 Minus side of path:                    1526 steps. Energy=    -448.8008734       time=      17.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8027524 0.66394         -448.1388130 0.66206         -448.8008734  62.588  60.202   1.492 146.148
        *NEW* (Placed in 15)                                    Known (#8)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     10495.    
 decide> The unconnected minima in the chain and their distances are:
    13       15.35     9    12       15.09     4 
 

 tryconnect> 140-iteration DNEB run for minima 9_U and 13_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.0916 Dev= 0.13% S= 15.45 time= 4.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  28.02

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1321 steps. Energy=    -446.3639416       time=      13.84
 Minus side of path:                    1330 steps. Energy=    -446.8640713       time=      13.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3639416 0.38469E-01     -446.3254727 0.53860         -446.8640713  17.608  15.366   7.296  29.878
        Known (#9)                                              Known (#13)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 4_S and 12_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0448 Dev= 3.45% S= 47.83 time= 135.92
 Following    2 images are candidates for TS:    9   20  
 Converged to TS (number of iterations):        120
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time= 101.43
 isnewts> transition state is the same as number       12 energy=     -447.7494627350
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1558 steps. Energy=    -450.1624210       time=      17.49
 Minus side of path:                    1360 steps. Energy=    -449.4365095       time=      14.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1624210  2.4130         -447.7494627  1.6870         -449.4365095  52.789  29.248   1.852 117.719
        Known (#4)                                              Known (#14)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1352 steps. Energy=    -448.0147576       time=      14.21
 Minus side of path:                    1399 steps. Energy=    -449.0523929       time=      14.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0147576  1.5740         -446.4407286  2.6117         -449.0523929  34.402  25.071   4.282  50.905
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     8258.9    
 decide> The unconnected minima in the chain and their distances are:
    10       16.04     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 10_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= 0.0103 Dev= 5.44% S= 22.18 time= 137.27
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  19.53
 isnewts> transition state is the same as number       10 energy=     -444.7039446401
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1914 steps. Energy=    -448.4376628       time=      23.91
 Minus side of path:                    1293 steps. Energy=    -446.5950048       time=      13.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4376628  3.7337         -444.7039446  1.8911         -446.5950048  41.245  37.123   2.822  77.242
        Known (#12)                                             Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     8499.5    
 decide> The unconnected minima in the chain and their distances are:
    10       20.41     5 
 

 tryconnect> 210-iteration DNEB run for minima 5_S and 10_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.9036 Dev= 0.80% S= 22.50 time= 9.43
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  24.85
 isnewts> transition state is the same as number       10 energy=     -444.7039446401
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     8820.6    
 decide> The unconnected minima in the chain and their distances are:
    10       20.66     6 
 

 tryconnect> 210-iteration DNEB run for minima 6_S and 10_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.0826 Dev= 0.86% S= 22.33 time= 9.44
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=  27.20
 isnewts> transition state is the same as number       10 energy=     -444.7039446379
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     9760.4    
 decide> The unconnected minima in the chain and their distances are:
     9       21.37     5 
 

 tryconnect> 210-iteration DNEB run for minima 5_S and 9_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 2.4784 Dev= 0.39% S= 22.90 time= 9.44
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  28.08
 isnewts> transition state is the same as number       10 energy=     -444.7039446401
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     10467.    
 decide> The unconnected minima in the chain and their distances are:
    12       16.45    17    16       18.19     4 
 

 tryconnect> 140-iteration DNEB run for minima 12_F and 17_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0699 Dev= 0.37% S= 16.58 time= 4.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=  43.72

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1344 steps. Energy=    -449.0523929       time=      14.11
 Minus side of path:                    1297 steps. Energy=    -448.4376628       time=      13.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0523929 0.63182         -448.4205712 0.17092E-01     -448.4376628  16.702  16.456   4.991  43.681
        Known (#17)                                             Known (#12)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 4_S and 16_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.2976 Dev= 2.77% S= 26.01 time= 6.36
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  46.12

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1423 steps. Energy=    -447.4786989       time=      15.37
 Minus side of path:                    1320 steps. Energy=    -447.0049003       time=      13.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.4786989  3.8149         -443.6637862  3.3411         -447.0049003  32.179  21.043  19.552  11.150
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 19 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     8413.0    
 decide> The unconnected minima in the chain and their distances are:
    17       20.34     4 
 

 tryconnect> 210-iteration DNEB run for minima 4_S and 17_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 1.0982 Dev= 0.77% S= 34.44 time= 9.35
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  44.93
 isnewts> transition state is the same as number       16 energy=     -446.4407286318
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1332 steps. Energy=    -448.0147576       time=      13.91
 Minus side of path:                    1386 steps. Energy=    -449.0523929       time=      14.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0147576  1.5740         -446.4407286  2.6117         -449.0523929  34.403  25.072   4.279  50.948
        Known (#16)                                             Known (#17)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     10511.    
 decide> The unconnected minima in the chain and their distances are:
    13       21.90     6 
 

 tryconnect> 210-iteration DNEB run for minima 6_S and 13_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0845 Dev= 0.26% S= 24.86 time= 9.44
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=  39.23
 isnewts> transition state is the same as number       10 energy=     -444.7039446403
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     10603.    
 decide> The unconnected minima in the chain and their distances are:
     9       21.97     6 
 

 tryconnect> 210-iteration DNEB run for minima 6_S and 9_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.0970 Dev= 0.97% S= 23.18 time= 9.45
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  28.67
 isnewts> transition state is the same as number       10 energy=     -444.7039446401
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     11086.    
 decide> The unconnected minima in the chain and their distances are:
    11       22.30     6 
 

 tryconnect> 210-iteration DNEB run for minima 6_S and 11_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1256 Dev= 0.49% S= 25.43 time= 9.44
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  34.58

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1296 steps. Energy=    -448.0918348       time=      13.47
 Minus side of path:                    1414 steps. Energy=    -447.0403625       time=      15.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0918348  3.7504         -444.3413908  2.6990         -447.0403625  29.676  22.045   9.805  22.234
        *NEW* (Placed in 20)                                    Known (#11)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4.4489    
 decide> The unconnected minima in the chain and their distances are:
    20        1.64     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 20_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2595 Dev= 0.51% S= 1.80 time= 1.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=  20.01

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1267 steps. Energy=    -448.0918347       time=      13.07
 Minus side of path:                    1262 steps. Energy=    -448.0353151       time=      12.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0918347 0.81372         -447.2781169 0.75720         -448.0353151   1.803   1.644 148.858   1.464
        Known (#20)                                             Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -447.6183047 0.32411        -447.2941981 0.74112        -448.0353151  25.267  23.646   3.355  64.983
  22     -448.0353151 0.75720        -447.2781169 0.81372        -448.0918348   1.803   1.644 148.858   1.464
  21     -448.0918348  3.7504        -444.3413908  2.6990        -447.0403625  29.676  22.045   9.805  22.234
   9     -447.0403625  5.1140        -441.9263223  6.8746        -448.8008734  87.184  16.723  24.452   8.915
   8     -448.8008734  2.0896        -446.7112499  1.4421        -448.1533360  42.560  38.799   3.795  57.437

 Number of TS in the path       =      5
 Number of cycles               =     21

 Elapsed time=                              3358.87
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            247239 time=        1825.35 %= 54.3
 OPTIM> # of energy+gradient+Hessian calls=      2523 time=         697.62 %= 20.8
