
 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 05/24/2012 at 18:21:41
  [-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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -446.4477589     RMS force=    0.9934398403E-06
 OPTIM> Final energy  =    -444.8146936     RMS force=    0.9976889544E-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=     1274.3    
 decide> The unconnected minima in the chain and their distances are:
     2       10.84     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.0478 Dev= 2.03% S= 13.50 time= 2.39
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  42.41

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1266 steps. Energy=    -444.5416270       time=      15.15
 Minus side of path:                    1320 steps. Energy=    -444.4784282       time=      17.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.5416270  2.4360         -442.1055987  2.3728         -444.4784282  14.840  10.749   8.242  26.451
        *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      2 steps with      2 missing connections, weight=     1178.9    
 decide> The unconnected minima in the chain and their distances are:
     2        7.85     4     4        8.86     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2120 Dev= 0.22% S= 8.29 time= 1.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  42.97
 isnewts> transition state is the same as number        1 energy=     -442.1055986752
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1261 steps. Energy=    -444.5416270       time=      14.74
 Minus side of path:                    1307 steps. Energy=    -444.4784282       time=      15.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.5416270  2.4360         -442.1055987  2.3728         -444.4784282  14.840  10.749   8.237  26.466
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 2.7347 Dev= 1.21% S= 10.50 time= 1.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=  32.26

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1287 steps. Energy=    -444.4784282       time=      17.45
 Minus side of path:                    1304 steps. Energy=    -445.4437188       time=      14.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.4784282  4.9651         -439.5133226  5.9304         -445.4437188  15.912  10.009  12.022  18.134
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1938.8    
 decide> The unconnected minima in the chain and their distances are:
     2        7.85     4     3        9.90     1 
 

 tryconnect> 630-iteration DNEB run for minima 2_F and 4_U using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 630 RMS= 0.0344 Dev= 4.83% S= 10.33 time= 84.72
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  29.27
 isnewts> transition state is the same as number        1 energy=     -442.1055986752
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.2595 Dev= 1.34% S= 11.94 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=  33.87
 isnewts> transition state is the same as number        3 energy=     -439.5133226338
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1304 steps. Energy=    -444.4784282       time=      13.42
 Minus side of path:                    1315 steps. Energy=    -445.4437188       time=      13.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.4784282  4.9651         -439.5133226  5.9304         -445.4437188  15.914  10.013  11.897  18.323
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2548.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.84     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      60.81406943    
 Double-ended search iterations= 805 RMS= 0.4439 Dev= 4.60% S= 16.28 time= 139.45
 Following    2 images are candidates for TS:    6   15  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=  70.24

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1320 steps. Energy=    -445.4393334       time=      16.64
 Minus side of path:                    1288 steps. Energy=    -445.7180853       time=      16.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4393334  3.3227         -442.1166831  3.6014         -445.7180853  11.187   9.046  12.153  17.938
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1433 steps. Energy=    -447.0677986       time=      18.55
 Minus side of path:                    1311 steps. Energy=    -445.4437188       time=      14.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.0677986  7.5317         -439.5361134  5.9076         -445.4437188  27.932  23.637   7.821  27.872
        *NEW* (Placed in 8)                                     Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1735.5    
 decide> The unconnected minima in the chain and their distances are:
     2        6.99     6     6       11.17     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4716 Dev= 0.25% S= 7.84 time= 1.06
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 124.81

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2403 Dev= 0.70% S= 11.99 time= 2.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  33.25
 isnewts> transition state is the same as number        5 energy=     -442.1166830799
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1322 steps. Energy=    -445.4393334       time=      16.99
 Minus side of path:                    1273 steps. Energy=    -445.7180853       time=      16.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4393334  3.3227         -442.1166831  3.6014         -445.7180853  11.188   9.047  12.129  17.973
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2649.5    
 decide> The unconnected minima in the chain and their distances are:
     2        6.99     6     7       12.53     1 
 

 tryconnect> 560-iteration DNEB run for minima 2_F and 6_U using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 560 RMS= 0.1233 Dev= 4.67% S= 12.12 time= 68.59
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=  32.84

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1331 steps. Energy=    -445.5370562       time=      16.26
 Minus side of path:                    1853 steps. Energy=    -446.1111939       time=      28.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.5370562  5.7909         -439.7461197  6.3651         -446.1111939  41.353  38.483   7.723  28.226
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0285 Dev= 0.02% S= 12.58 time= 2.38
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  32.70

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1339 steps. Energy=    -446.4477589       time=      15.45
 Minus side of path:                    1241 steps. Energy=    -445.7180853       time=      13.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.4477589 0.73106         -445.7166942 0.13911E-02     -445.7180853  12.939  12.533   6.041  36.084
        Known (#1)                                              Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     432.03    
 decide> The unconnected minima in the chain and their distances are:
     2        7.50     9     9        2.12     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3170 Dev= 0.87% S= 8.54 time= 1.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  44.03
 isnewts> transition state is the same as number        1 energy=     -442.1055986752
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 6_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0195 Dev= 0.01% S= 2.13 time= 1.06
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  20.61

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1298 steps. Energy=    -445.5370562       time=      14.06
 Minus side of path:                    1214 steps. Energy=    -445.4393334       time=      13.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.5370562 0.10376         -445.4332960 0.60373E-02     -445.4393334   2.145   2.123   6.390  34.114
        Known (#9)                                              Known (#6)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     844.90    
 decide> The unconnected minima in the chain and their distances are:
     2        7.50     9 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 9_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 595 RMS= 0.2590 Dev= 2.02% S= 10.85 time= 76.49
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=  36.85
 isnewts> transition state is the same as number        8 energy=     -439.7461196903
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1308 steps. Energy=    -445.5370562       time=      16.02
 Minus side of path:                    1873 steps. Energy=    -446.1111939       time=      26.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.5370562  5.7909         -439.7461197  6.3651         -446.1111939  41.338  38.464   7.762  28.086
        Known (#9)                                              Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     907.38    
 decide> The unconnected minima in the chain and their distances are:
     2        9.68     7 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.1253 Dev= 1.60% S= 11.75 time= 1.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=  39.33
 isnewts> transition state is the same as number        3 energy=     -439.5133226338
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1024.1    
 decide> The unconnected minima in the chain and their distances are:
     2        6.99     6 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 805 RMS= 0.2301 Dev= 4.62% S= 13.24 time= 141.29
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  32.26
 isnewts> transition state is the same as number        8 energy=     -439.7461196903
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1267.4    
 decide> The unconnected minima in the chain and their distances are:
     2        7.50     9 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 9_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 805 RMS= 0.3164 Dev= 4.81% S= 12.75 time= 139.71
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  28.23
 isnewts> transition state is the same as number        8 energy=     -439.7461196903
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1814.8    
 decide> The unconnected minima in the chain and their distances are:
     2        9.68     7 
 

 tryconnect> 770-iteration DNEB run for minima 2_F and 7_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      70.39988712    
 Double-ended search iterations= 770 RMS= 0.2860 Dev= 5.16% S= 16.78 time= 128.16
 Following    2 images are candidates for TS:    6   18  
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=  66.18
 isnewts> transition state is the same as number        5 energy=     -442.1166830687
 tryconnect> Will not repeat search for TS      2 same as TS      5

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1302 steps. Energy=    -445.4393334       time=      15.18
 Minus side of path:                    1291 steps. Energy=    -443.5869525       time=      14.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4393334  9.7965         -435.6428657  7.9441         -443.5869525  13.240  10.949  18.884  11.544
        Known (#6)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1712.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.96    11 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 11_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1405 Dev= 0.31% S= 12.73 time= 2.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  48.50

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1297 steps. Energy=    -445.7084282       time=      14.03
 Minus side of path:                    1340 steps. Energy=    -444.0889897       time=      14.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.7084282  4.8790         -440.8294748  3.2595         -444.0889897  23.261  20.711  14.927  14.605
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2405.4    
 decide> The unconnected minima in the chain and their distances are:
     2        7.85     4     5        9.84     7 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 805 RMS= 0.0289 Dev= 3.75% S= 10.60 time= 140.13
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  37.83
 isnewts> transition state is the same as number        1 energy=     -442.1055986752
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 5_U and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7529 Dev= 0.10% S= 10.46 time= 1.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  31.11

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1415 steps. Energy=    -444.7573994       time=      15.41
 Minus side of path:                    1299 steps. Energy=    -445.4437188       time=      13.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.7573994  4.5323         -440.2250934  5.2186         -445.4437188  22.346  17.306   4.435  49.153
        *NEW* (Placed in 14)                                    Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2451.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.35     5     4        9.96     9 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2836 Dev= 1.21% S= 13.20 time= 2.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=  49.99
 isnewts> transition state is the same as number        1 energy=     -442.1055986753
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 4_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7582 Dev= 0.14% S= 10.88 time= 1.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  37.44
 isnewts> transition state is the same as number       10 energy=     -445.4332960471
 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:                    1296 steps. Energy=    -445.5370562       time=      14.97
 Minus side of path:                    1211 steps. Energy=    -445.4393334       time=      13.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.5370562 0.10376         -445.4332960 0.60373E-02     -445.4393334   2.145   2.123   6.391  34.113
        Known (#9)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2722.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.68     7 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 7_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      45.38039494    
 Double-ended search iterations= 805 RMS= 0.1739 Dev= 3.34% S= 15.15 time= 139.82
 Following    2 images are candidates for TS:    6   18  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         26
 DNEB run yielded 2 true transition state(s) time=  62.57
 isnewts> transition state is the same as number       12 energy=     -435.6428656547
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        5 energy=     -442.1166830505
 tryconnect> Will not repeat search for TS      2 same as TS      5

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1294 steps. Energy=    -445.4393334       time=      14.57
 Minus side of path:                    1279 steps. Energy=    -443.5869525       time=      14.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4393334  9.7965         -435.6428657  7.9441         -443.5869525  13.241  10.951  18.909  11.529
        Known (#6)                                              Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2984.1    
 decide> The unconnected minima in the chain and their distances are:
     2       12.53     3     4       10.06     6 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0336 Dev= 0.01% S= 12.57 time= 2.40
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  27.19

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1299 steps. Energy=    -444.8146936       time=      14.93
 Minus side of path:                    1279 steps. Energy=    -444.5416270       time=      14.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.8146936 0.28865         -444.5260417 0.15585E-01     -444.5416270  12.646  12.527   4.867  44.795
        Known (#2)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 4_F and 6_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3221 Dev= 1.19% S= 11.23 time= 2.37
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  28.66
 isnewts> transition state is the same as number        3 energy=     -439.5133226338
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 14 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1390.0    
 decide> The unconnected minima in the chain and their distances are:
     4        8.86     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 4_F using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 700 RMS= 0.0524 Dev= 5.39% S= 18.09 time= 105.97
 Following    3 images are candidates for TS:    5   12   16  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):         17
 DNEB run yielded 3 true transition state(s) time=  79.85
 isnewts> transition state is the same as number        5 energy=     -442.1166830799
 tryconnect> Will not repeat search for TS      1 same as TS      5
 isnewts> transition state is the same as number        6 energy=     -439.5361134061
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        3 energy=     -439.5133226338
 tryconnect> Will not repeat search for TS      3 same as TS      3

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1415 steps. Energy=    -447.0677986       time=      16.15
 Minus side of path:                    1326 steps. Energy=    -445.4437188       time=      15.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.0677986  7.5317         -439.5361134  5.9076         -445.4437188  27.936  23.644   7.794  27.971
        Known (#8)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 14 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1721.8    
 decide> The unconnected minima in the chain and their distances are:
     5       11.99     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3393 Dev= 0.34% S= 13.13 time= 2.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  28.45
 isnewts> transition state is the same as number       14 energy=     -440.2250933491
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1429 steps. Energy=    -444.7573994       time=      18.19
 Minus side of path:                    1283 steps. Energy=    -445.4437188       time=      14.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.7573994  4.5323         -440.2250933  5.2186         -445.4437188  23.012  17.629   4.436  49.138
        Known (#14)                                             Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 14 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     1898.0    
 decide> The unconnected minima in the chain and their distances are:
     8        7.86    13    12       11.22    10 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3043 Dev= 0.55% S= 8.79 time= 1.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=  37.24

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1315 steps. Energy=    -444.0889897       time=      16.08
 Minus side of path:                    1301 steps. Energy=    -444.4476670       time=      15.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.0889897  1.5930         -442.4959850  1.9517         -444.4476670  14.371   9.938   4.686  46.525
        Known (#13)                                             *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 10_S and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1660 Dev= 0.32% S= 11.89 time= 2.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=  36.65

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1288 steps. Energy=    -446.1111939       time=      15.52
 Minus side of path:                    1306 steps. Energy=    -445.3578206       time=      15.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.1111939  3.1268         -442.9844051  2.3734         -445.3578206  11.892   6.894  13.133  16.600
        Known (#10)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 16 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     1651.0    
 decide> The unconnected minima in the chain and their distances are:
     8        7.98    15    12       10.46    16 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6008 Dev= 0.19% S= 8.73 time= 1.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=  38.73

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1319 steps. Energy=    -446.1111939       time=      14.76
 Minus side of path:                    1394 steps. Energy=    -447.0677986       time=      16.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.1111939  5.7250         -440.3861470  6.6817         -447.0677986  25.476  22.878  11.238  19.398
        Known (#10)                                             Known (#8)

 tryconnect> 105-iteration DNEB run for minima 12_U and 16_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0573 Dev= 0.05% S= 10.59 time= 2.38
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  29.88

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1305 steps. Energy=    -445.7084282       time=      15.08
 Minus side of path:                    1273 steps. Energy=    -445.3578206       time=      15.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.7084282 0.41764         -445.2907882 0.67032E-01     -445.3578206  11.540  10.457  17.783  12.259
        Known (#12)                                             Known (#16)
 Unconnected minimum 12 found its way to S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -446.4477589 0.73106        -445.7166942 0.13911E-02    -445.7180853  12.939  12.533   6.041  36.084
   5     -445.7180853  3.6014        -442.1166831  3.3227        -445.4393334  11.187   9.046  12.153  17.938
  10     -445.4393334 0.60374E-02    -445.4332960 0.10376        -445.5370562   2.145   2.123   6.390  34.114
   8     -445.5370562  5.7909        -439.7461197  6.3651        -446.1111939  41.353  38.483   7.723  28.226
  22     -446.1111939  5.7250        -440.3861470  6.6817        -447.0677986  25.476  22.878  11.238  19.398
   6     -447.0677986  7.5317        -439.5361134  5.9076        -445.4437188  27.932  23.637   7.821  27.872
   3     -445.4437188  5.9304        -439.5133226  4.9651        -444.4784282  15.912  10.009  12.022  18.134
   1     -444.4784282  2.3728        -442.1055987  2.4360        -444.5416270  14.840  10.749   8.242  26.451
  17     -444.5416270 0.15585E-01    -444.5260417 0.28865        -444.8146936  12.646  12.527   4.867  44.795

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

 Elapsed time=                              3247.08
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            269012 time=        2008.80 %= 61.9
 OPTIM> # of energy+gradient+Hessian calls=      1669 time=         498.30 %= 15.3
