
 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 21:38:37
  [-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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -450.5867733     RMS force=    0.8717231598E-06
 OPTIM> Final energy  =    -446.9206364     RMS force=    0.9167828485E-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=    0.26571E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.29     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 2_F using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 665 RMS= 0.0229 Dev= 4.69% S= 78.09 time= 96.51
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):        133
 DNEB run yielded 1 true transition state(s) time=  69.22

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1335 steps. Energy=    -446.9206364       time=      15.77
 Minus side of path:                    2545 steps. Energy=    -456.6720202       time=      45.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9206364 0.69928         -446.2213520  10.451         -456.6720202  65.239  57.750   1.680 129.760
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.10295E+06
 decide> The unconnected minima in the chain and their distances are:
     3       46.87     1 
 

 tryconnect> 490-iteration DNEB run for minima 1_S and 3_F using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 490 RMS= 0.0983 Dev= 3.34% S= 64.18 time= 52.43
 Following    3 images are candidates for TS:    6    8   11  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        131
 Converged to TS (number of iterations):         53
 DNEB run yielded 2 true transition state(s) time= 232.54

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1444 steps. Energy=    -452.0851895       time=      19.06
 Minus side of path:                    1339 steps. Energy=    -452.0851895       time=      18.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0851895  3.5965         -448.4887199  3.5965         -452.0851895  36.334   3.145 103.225   2.112
        *NEW* (Placed in 4)                                     Known (#4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1209 steps. Energy=    -454.0475657       time=      17.07
 Minus side of path:                    1229 steps. Energy=    -456.0165342       time=      15.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0475657  1.0766         -452.9710029  3.0455         -456.0165342  15.302  14.095   2.755  79.142
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     71954.    
 decide> The unconnected minima in the chain and their distances are:
     3        1.42     6     5       36.56     4     4       28.47     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0351 Dev= 0.24% S= 1.56 time= 1.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=  16.47

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1051 steps. Energy=    -456.0165342       time=      10.82
 Minus side of path:                    1161 steps. Energy=    -456.6720202       time=      12.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0165342 0.35310         -455.6634363  1.0086         -456.6720202   1.589   1.420 189.850   1.148
        Known (#6)                                              Known (#3)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 4_U and 5_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0327 Dev= 1.86% S= 39.49 time= 26.63
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=  49.52

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1258 steps. Energy=    -452.5115658       time=      13.08
 Minus side of path:                    1248 steps. Energy=    -452.0851895       time=      13.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5115658 0.56326         -451.9483070 0.13688         -452.0851895  18.235  17.723   2.451  88.950
        *NEW* (Placed in 7)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0685 Dev= 0.66% S= 34.46 time= 17.10
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        173
 DNEB run yielded 1 true transition state(s) time=  88.27

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1289 steps. Energy=    -447.8144406       time=      13.57
 Minus side of path:                    1900 steps. Energy=    -450.6150502       time=      23.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8144406 0.11509         -447.6993496  2.9157         -450.6150502  43.215  38.914   1.855 117.508
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     73651.    
 decide> The unconnected minima in the chain and their distances are:
     2       41.92     8     9        1.69     1 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 8_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0490 Dev= 3.52% S= 48.61 time= 38.19
 Following    2 images are candidates for TS:    6    8  
 Converged to TS (number of iterations):        153
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 222.42

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1349 steps. Energy=    -445.7438586       time=      15.85
 Minus side of path:                    1329 steps. Energy=    -446.3435652       time=      15.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.7438586 0.33681         -445.4070474 0.93652         -446.3435652  19.751  14.585   2.777  78.501
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0439 Dev= 0.52% S= 1.84 time= 1.36
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  20.24

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1229 steps. Energy=    -450.6150502       time=      13.74
 Minus side of path:                    1172 steps. Energy=    -450.5867733       time=      13.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6150502 0.80275         -449.8123041 0.77447         -450.5867733   1.868   1.690 137.846   1.581
        Known (#9)                                              Known (#1)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     78725.    
 decide> The unconnected minima in the chain and their distances are:
     5       42.86     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 5_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3623494974    
 Double-ended search iterations= 420 RMS= 0.0947 Dev= 2.04% S= 55.88 time= 38.73
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        238
 DNEB run yielded 1 true transition state(s) time= 125.49

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    2173 steps. Energy=    -454.8786656       time=      34.22
 Minus side of path:                    1387 steps. Energy=    -447.2596231       time=      17.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.8786656  8.1283         -446.7503752 0.50925         -447.2596231  87.829  81.157   1.561 139.620
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     73468.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.73    13    13       18.06     8 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 13_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0543 Dev= 4.10% S= 50.13 time= 38.86
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):        176
 Converged to TS (number of iterations):        148
 DNEB run yielded 2 true transition state(s) time= 190.03
 isnewts> transition state is the same as number        1 energy=     -446.2213519856
 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:                    2608 steps. Energy=    -456.6720202       time=      54.05
 Minus side of path:                    1347 steps. Energy=    -446.9206364       time=      17.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.6720202  10.451         -446.2213520 0.69928         -446.9206364  65.263  57.785   1.689 129.079
        Known (#3)                                              Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1580 steps. Energy=    -449.0024876       time=      22.45
 Minus side of path:                    1310 steps. Energy=    -447.9694487       time=      13.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0024876  1.1076         -447.8949015 0.74547E-01     -447.9694487  38.389  35.905   2.861  76.198
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 8_S and 13_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1019 Dev= 0.09% S= 18.19 time= 6.90
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=  46.61

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1252 steps. Energy=    -447.2596231       time=      13.07
 Minus side of path:                    1725 steps. Energy=    -450.6150502       time=      21.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2596231 0.21875E-02     -447.2574356  3.3576         -450.6150502  37.195  35.346   1.613 135.191
        Known (#13)                                             Known (#9)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     52170.    
 decide> The unconnected minima in the chain and their distances are:
     2       37.26    14    15        7.69    13 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 14_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 385 RMS= 0.4057 Dev= 0.82% S= 41.36 time= 32.09
 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= 124.10

 tryconnect> 70-iteration DNEB run for minima 13_S and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.9611 Dev= 0.56% S= 7.83 time= 1.33
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  32.99

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1526 steps. Energy=    -449.0024876       time=      17.33
 Minus side of path:                    1310 steps. Energy=    -447.7440763       time=      13.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0024876  1.3166         -447.6859013 0.58175E-01     -447.7440763  35.801  34.104   2.591  84.134
        Known (#14)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     66455.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.50    16    16        1.69    13 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 16_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1614 Dev= 4.83% S= 50.61 time= 38.23
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):        180
 Converged to TS (number of iterations):        172
 DNEB run yielded 2 true transition state(s) time= 178.37
 isnewts> transition state is the same as number        1 energy=     -446.2213519860
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1280 steps. Energy=    -448.1648974       time=      13.34
 Minus side of path:                    1385 steps. Energy=    -447.9694487       time=      14.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1648974 0.31888         -447.8460179 0.12343         -447.9694487  18.363  16.099   4.153  52.490
        *NEW* (Placed in 17)                                    Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0817 Dev= 0.31% S= 1.83 time= 1.33
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  19.85

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1300 steps. Energy=    -447.2596231       time=      13.69
 Minus side of path:                    1257 steps. Energy=    -447.7440763       time=      13.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2596231 0.46953         -446.7900970 0.95398         -447.7440763   1.871   1.687 116.712   1.868
        Known (#13)                                             Known (#16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     67185.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.65    15 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 15_S using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 420 RMS= 0.0354 Dev= 5.09% S= 48.76 time= 38.21
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):        168
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 222.77
 isnewts> transition state is the same as number        1 energy=     -446.2213519858
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     67326.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.68    17 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 17_S using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 420 RMS= 0.0649 Dev= 1.06% S= 45.98 time= 38.16
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):        165
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 219.93
 isnewts> transition state is the same as number        1 energy=     -446.2213519858
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     79887.    
 decide> The unconnected minima in the chain and their distances are:
     5       43.07     9 
 

 tryconnect> 420-iteration DNEB run for minima 5_F and 9_S using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3994903209    
 Double-ended search iterations= 420 RMS= 0.1333 Dev= 2.38% S= 56.65 time= 37.99
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        168
 DNEB run yielded 1 true transition state(s) time=  82.03
 isnewts> transition state is the same as number       12 energy=     -447.2574355916
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1265 steps. Energy=    -447.2596231       time=      13.16
 Minus side of path:                    1778 steps. Energy=    -450.6150502       time=      21.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2596231 0.21875E-02     -447.2574356  3.3576         -450.6150502  37.187  35.337   1.612 135.245
        Known (#13)                                             Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     82683.    
 decide> The unconnected minima in the chain and their distances are:
     6       43.57    12 
 

 tryconnect> 455-iteration DNEB run for minima 6_F and 12_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0438 Dev= 4.67% S= 56.81 time= 44.50
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=  49.61

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1352 steps. Energy=    -452.5722376       time=      14.31
 Minus side of path:                    1255 steps. Energy=    -456.0165342       time=      12.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5722376  1.8529         -450.7192912  5.2972         -456.0165342  27.821  24.477   5.122  42.564
        *NEW* (Placed in 18)                                    Known (#6)
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     83020.    
 decide> The unconnected minima in the chain and their distances are:
     3       43.62    12 
 

 tryconnect> 455-iteration DNEB run for minima 3_F and 12_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1742963037    
 Double-ended search iterations= 455 RMS= 0.0661 Dev= 5.58% S= 57.07 time= 44.49
 Following    2 images are candidates for TS:    4   10  
 Converged to TS (number of iterations):         91
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 174.83

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1246 steps. Energy=    -456.6720202       time=      12.94
 Minus side of path:                    1388 steps. Energy=    -453.0060321       time=      14.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.6720202  5.3785         -451.2935186  1.7125         -453.0060321  27.487  23.850   5.138  42.427
        Known (#3)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     88457.    
 decide> The unconnected minima in the chain and their distances are:
     5       40.22     7     4       28.60     9 
 

 tryconnect> 420-iteration DNEB run for minima 5_F and 7_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1389 Dev= 3.09% S= 44.08 time= 37.95
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  37.87

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1253 steps. Energy=    -452.5115658       time=      13.05
 Minus side of path:                    1270 steps. Energy=    -454.0475657       time=      13.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5115658  1.2317         -451.2798746  2.7677         -454.0475657  41.662  40.221   2.451  88.956
        Known (#7)                                              Known (#5)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 4_F and 9_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0708 Dev= 1.42% S= 34.07 time= 17.07
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        199
 DNEB run yielded 1 true transition state(s) time= 101.16

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1529 steps. Energy=    -447.8144406       time=      17.33
 Minus side of path:                    1719 steps. Energy=    -450.6150502       time=      20.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8144406 0.26359         -447.5508510  3.0642         -450.6150502  59.040  38.849   1.901 114.650
        Known (#8)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     29489.    
 decide> The unconnected minima in the chain and their distances are:
     4       30.89    13 
 

 tryconnect> 315-iteration DNEB run for minima 4_F and 13_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0409 Dev= 1.40% S= 33.47 time= 21.68
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 121.74
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     30934.    
 decide> The unconnected minima in the chain and their distances are:
     4       31.39    16 
 

 tryconnect> 315-iteration DNEB run for minima 4_F and 16_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.4558 Dev= 2.17% S= 33.91 time= 21.66
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        196
 DNEB run yielded 1 true transition state(s) time=  98.48

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1679 steps. Energy=    -452.1072519       time=      19.68
 Minus side of path:                    2133 steps. Energy=    -452.1301367       time=      28.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.1072519  3.3418         -448.7654881  3.3646         -452.1301367  59.382  44.385   2.219  98.224
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     23373.    
 decide> The unconnected minima in the chain and their distances are:
     4        2.23    20    20       28.59     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6297 Dev= 0.33% S= 2.35 time= 1.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  18.78

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1210 steps. Energy=    -452.1072519       time=      12.29
 Minus side of path:                    1249 steps. Energy=    -452.0851895       time=      12.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.1072519 0.79726         -451.3099881 0.77520         -452.0851895   2.380   2.233  59.409   3.669
        Known (#20)                                             Known (#4)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 20_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0976 Dev= 1.42% S= 34.03 time= 17.05
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        220
 DNEB run yielded 1 true transition state(s) time= 110.41

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1709 steps. Energy=    -450.5867733       time=      20.23
 Minus side of path:                    1438 steps. Energy=    -447.9694487       time=      15.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5867733  2.6670         -447.9197459 0.49703E-01     -447.9694487  49.118  36.584   1.511 144.262
        Known (#1)                                              Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     23865.    
 decide> The unconnected minima in the chain and their distances are:
    20       28.79     9 
 

 tryconnect> 280-iteration DNEB run for minima 9_S and 20_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0942 Dev= 0.43% S= 33.73 time= 17.07
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        231
 DNEB run yielded 1 true transition state(s) time= 115.30
 isnewts> transition state is the same as number       23 energy=     -447.9197458965
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1479 steps. Energy=    -447.9694487       time=      16.44
 Minus side of path:                    1762 steps. Energy=    -450.5867733       time=      21.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.9694487 0.49703E-01     -447.9197459  2.6670         -450.5867733  49.112  36.573   1.504 144.901
        Known (#15)                                             Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     30516.    
 decide> The unconnected minima in the chain and their distances are:
    20       31.25    13 
 

 tryconnect> 315-iteration DNEB run for minima 13_S and 20_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1425 Dev= 1.99% S= 33.30 time= 21.66
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         81
 Converged to TS (number of iterations):        181
 DNEB run yielded 2 true transition state(s) time= 138.63
 isnewts> transition state is the same as number       12 energy=     -447.2574355915
 tryconnect> Will not repeat search for TS      1 same as TS     12

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1533 steps. Energy=    -450.5867733       time=      17.21
 Minus side of path:                    1267 steps. Energy=    -448.1648974       time=      13.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5867733  2.4350         -448.1517932 0.13104E-01     -448.1648974  40.689  39.351   1.909 114.197
        Known (#1)                                              Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 21 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     31713.    
 decide> The unconnected minima in the chain and their distances are:
    20       31.65    16 
 

 tryconnect> 315-iteration DNEB run for minima 16_S and 20_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0428 Dev= 1.41% S= 33.71 time= 21.68
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        191
 DNEB run yielded 1 true transition state(s) time=  95.30
 isnewts> transition state is the same as number       25 energy=     -448.1517931683
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 26 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1538 steps. Energy=    -450.5867733       time=      17.29
 Minus side of path:                    1259 steps. Energy=    -448.1648974       time=      13.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5867733  2.4350         -448.1517932 0.13104E-01     -448.1648974  40.691  39.352   1.911 114.105
        Known (#1)                                              Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 21 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     38019.    
 decide> The unconnected minima in the chain and their distances are:
     4       33.63    15 
 

 tryconnect> 350-iteration DNEB run for minima 4_F and 15_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0289 Dev= 2.19% S= 35.92 time= 26.68
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  68.62

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1307 steps. Energy=    -452.0851895       time=      13.71
 Minus side of path:                    2168 steps. Energy=    -447.8144406       time=      29.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0851895  4.9519         -447.1332989 0.68114         -447.8144406  50.452  37.153   1.917 113.740
        Known (#4)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -450.5867733 0.77447        -449.8123041 0.80275        -450.6150502   1.868   1.690 137.846   1.581
   6     -450.6150502  2.9157        -447.6993496 0.11509        -447.8144406  43.215  38.914   1.855 117.508
  27     -447.8144406 0.68114        -447.1332989  4.9519        -452.0851895  50.452  37.153   1.917 113.740
   5     -452.0851895 0.13688        -451.9483070 0.56326        -452.5115658  18.235  17.723   2.451  88.950
  19     -452.5115658  1.2317        -451.2798746  2.7677        -454.0475657  41.662  40.221   2.451  88.956
   3     -454.0475657  1.0766        -452.9710029  3.0455        -456.0165342  15.302  14.095   2.755  79.142
   4     -456.0165342 0.35310        -455.6634363  1.0086        -456.6720202   1.589   1.420 189.850   1.148
   1     -456.6720202  10.451        -446.2213520 0.69928        -446.9206364  65.239  57.750   1.680 129.760

 Number of TS in the path       =      8
 Number of cycles               =     21

 Elapsed time=                              4834.08
 OPTIM> # of energy calls=                        538 time=           3.99 %=  0.1
 OPTIM> # of energy+gradient calls=            246082 time=        1842.23 %= 38.1
 OPTIM> # of energy+gradient+Hessian calls=      5750 time=        1602.93 %= 33.2
