
 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 21:33:14
  [-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>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -450.9076912     RMS force=    0.9332228671E-06
 OPTIM> Final energy  =    -448.6758498     RMS force=    0.8538351849E-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=    0.74390E+06
 decide> The unconnected minima in the chain and their distances are:
     2       90.61     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 805 RMS= 0.1511 Dev= 8.32% S= 123.27 time= 139.63
 Following    4 images are candidates for TS:    1   10   15   19  
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):        231
 Converged to TS (number of iterations):        100
 Converged to TS (number of iterations):         56
 DNEB run yielded 4 true transition state(s) time= 248.22

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1234 steps. Energy=    -450.9076912       time=      14.95
 Minus side of path:                    1450 steps. Energy=    -453.1855420       time=      18.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9076912 0.19636E-01     -450.8880556  2.2975         -453.1855420  20.160  18.985   3.451  63.167
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1279 steps. Energy=    -450.8077490       time=      14.75
 Minus side of path:                    1285 steps. Energy=    -450.9076912       time=      15.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8077490 0.41410         -450.3936456 0.51405         -450.9076912  10.425   9.078   3.031  71.921
        *NEW* (Placed in 4)                                     Known (#1)
 Unconnected minimum 4 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1583 steps. Energy=    -450.9248572       time=      22.94
 Minus side of path:                    1413 steps. Energy=    -447.8276845       time=      19.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9248572  3.5039         -447.4209309 0.40675         -447.8276845  38.910  27.814   4.290  50.814
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1263 steps. Energy=    -447.8002117       time=      15.41
 Minus side of path:                    1316 steps. Energy=    -448.6758498       time=      14.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8002117 0.57949E-01     -447.7422624 0.93359         -448.6758498  18.497  18.070   2.102 103.716
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=    0.30043E+06
 decide> The unconnected minima in the chain and their distances are:
     7       25.71     6     5       65.69     3 
 

 tryconnect> 245-iteration DNEB run for minima 6_U and 7_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0133 Dev= 0.01% S= 25.86 time= 13.10
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=  37.60

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1297 steps. Energy=    -447.8002117       time=      14.16
 Minus side of path:                    1278 steps. Energy=    -447.8276845       time=      14.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8002117 0.17305         -447.6271579 0.20053         -447.8276845  26.612  25.728   1.844 118.229
        Known (#7)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 665-iteration DNEB run for minima 3_S and 5_F using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1742963037    
 Double-ended search iterations= 665 RMS= 0.0410 Dev= 3.67% S= 80.27 time= 95.25
 Following    2 images are candidates for TS:    8   14  
 Converged to TS (number of iterations):        148
 Converged to TS (number of iterations):        134
 DNEB run yielded 2 true transition state(s) time= 150.60

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1515 steps. Energy=    -450.0036642       time=      21.07
 Minus side of path:                    1285 steps. Energy=    -451.2213269       time=      16.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0036642  1.2201         -448.7835733  2.4378         -451.2213269  25.562  19.783   2.530  86.155
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1567 steps. Energy=    -452.5077299       time=      21.88
 Minus side of path:                    1458 steps. Energy=    -450.7503526       time=      16.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5077299  2.7546         -449.7531760 0.99718         -450.7503526  67.804  64.637   2.313  94.242
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     55895.    
 decide> The unconnected minima in the chain and their distances are:
     5       29.06    11    10       31.54     3 
 

 tryconnect> 280-iteration DNEB run for minima 5_F and 11_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0325 Dev= 0.31% S= 29.89 time= 17.12
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=  46.81

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1251 steps. Energy=    -450.8891433       time=      16.05
 Minus side of path:                    1294 steps. Energy=    -450.9248572       time=      15.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8891433 0.65214         -450.2369991 0.68786         -450.9248572  31.574  28.261   1.981 110.048
        *NEW* (Placed in 12)                                    Known (#5)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 3_S and 10_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1232 Dev= 4.13% S= 36.28 time= 21.99
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=  66.57

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1265 steps. Energy=    -453.5765440       time=      17.13
 Minus side of path:                    1279 steps. Energy=    -452.6927243       time=      16.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.5765440  3.9790         -449.5975582  3.0952         -452.6927243   8.885   7.680  29.400   7.415
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1285 steps. Energy=    -452.5077299       time=      15.94
 Minus side of path:                    1273 steps. Energy=    -452.5754391       time=      15.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5077299  1.7766         -450.7311692  1.8443         -452.5754391  22.910  21.942   2.471  88.231
        Known (#10)                                             *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      3 missing connections, weight=     3043.0    
 decide> The unconnected minima in the chain and their distances are:
    12        1.50    11    15       12.63    13    14       10.09     3 
 

 tryconnect> 70-iteration DNEB run for minima 11_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0100 Dev= 0.00% S= 1.51 time= 1.24
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):        151
 DNEB run yielded 1 true transition state(s) time=  90.27
 isnewts> transition state is the same as number        8 energy=     -450.2369990864
 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:                    1257 steps. Energy=    -450.8891433       time=      15.39
 Minus side of path:                    1298 steps. Energy=    -450.9248572       time=      16.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8891433 0.65214         -450.2369991 0.68786         -450.9248572  31.574  28.261   1.981 110.069
        Known (#12)                                             Known (#5)
 Alternative path found between members of the F set.

 tryconnect> 105-iteration DNEB run for minima 13_U and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1096 Dev= 0.57% S= 12.95 time= 2.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  28.91

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1276 steps. Energy=    -453.5765440       time=      17.25
 Minus side of path:                    1293 steps. Energy=    -452.5754391       time=      16.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.5765440  2.8766         -450.6999845  1.8755         -452.5754391  18.416  12.627   5.086  42.862
        Known (#13)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0406 Dev= 0.08% S= 10.16 time= 2.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=  39.56

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1202 steps. Energy=    -452.6927243       time=      14.29
 Minus side of path:                    1308 steps. Energy=    -453.1469964       time=      13.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6927243 0.12793E-02     -452.6914450 0.45555         -453.1469964  14.746  14.363   1.764 123.617
        Known (#14)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     1969.3    
 decide> The unconnected minima in the chain and their distances are:
    12        1.50    11    13       12.52     3 
 

 tryconnect> 105-iteration DNEB run for minima 11_U and 12_F using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0188 Dev= 0.04% S= 1.52 time= 2.53
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=  54.91
 isnewts> transition state is the same as number        8 energy=     -450.2369990833
 tryconnect> Will not repeat search for TS      1 same as TS      8

 tryconnect> 105-iteration DNEB run for minima 3_S and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3128 Dev= 0.22% S= 13.28 time= 2.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  26.21

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1275 steps. Energy=    -454.0700296       time=      13.21
 Minus side of path:                    1266 steps. Energy=    -453.1855420       time=      13.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0700296  3.9792         -450.0908596  3.0947         -453.1855420   8.883   7.681  29.437   7.406
        *NEW* (Placed in 17)                                    Known (#3)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     1035.5    
 decide> The unconnected minima in the chain and their distances are:
    12        1.50    11    13       10.08    17 
 

 tryconnect> 210-iteration DNEB run for minima 11_U and 12_F using 6 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0063 Dev= 0.57% S= 1.65 time= 9.60
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=  15.05

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1195 steps. Energy=    -450.8891433       time=      12.22
 Minus side of path:                    1061 steps. Energy=    -450.7503526       time=      10.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8891433 0.13949         -450.7496571 0.69544E-03     -450.7503526   1.507   1.505   9.910  21.999
        Known (#12)                                             Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 13_F and 17_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0375 Dev= 0.03% S= 10.15 time= 2.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=  41.05

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1293 steps. Energy=    -454.0302457       time=      13.44
 Minus side of path:                    1188 steps. Energy=    -453.5765440       time=      12.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0302457 0.45495         -453.5752988 0.12452E-02     -453.5765440  14.778  14.387   1.752 124.399
        *NEW* (Placed in 18)                                    Known (#13)
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     2050.5    
 decide> The unconnected minima in the chain and their distances are:
    13       10.08    17 
 

 tryconnect> 805-iteration DNEB run for minima 13_F and 17_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1742963037    
 Double-ended search iterations= 805 RMS= 0.0062 Dev= 6.69% S= 14.25 time= 139.93
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  25.38
 isnewts> transition state is the same as number       16 energy=     -453.5752987599
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1301 steps. Energy=    -454.0302457       time=      14.40
 Minus side of path:                    1195 steps. Energy=    -453.5765440       time=      12.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0302457 0.45495         -453.5752988 0.12452E-02     -453.5765440  14.778  14.387   1.752 124.401
        Known (#18)                                             Known (#13)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     2054.0    
 decide> The unconnected minima in the chain and their distances are:
    14       10.09     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 14_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0160 Dev= 5.40% S= 13.33 time= 139.16
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  27.85
 isnewts> transition state is the same as number       13 energy=     -452.6914450110
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1202 steps. Energy=    -452.6927243       time=      12.32
 Minus side of path:                    1297 steps. Energy=    -453.1469964       time=      14.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6927243 0.12793E-02     -452.6914450 0.45555         -453.1469964  14.746  14.364   1.762 123.719
        Known (#14)                                             Known (#16)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     2110.0    
 decide> The unconnected minima in the chain and their distances are:
    14       12.83    17 
 

 tryconnect> 105-iteration DNEB run for minima 14_F and 17_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1848 Dev= 0.07% S= 13.51 time= 2.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  26.03
 isnewts> transition state is the same as number       14 energy=     -450.0908596432
 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:                    1271 steps. Energy=    -453.1855420       time=      13.74
 Minus side of path:                    1264 steps. Energy=    -454.0700296       time=      13.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1855420  3.0947         -450.0908596  3.9792         -454.0700296   8.883   7.681  29.509   7.387
        Known (#3)                                              Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     3925.1    
 decide> The unconnected minima in the chain and their distances are:
    13       12.52     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 13_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0726 Dev= 5.45% S= 17.34 time= 138.91
 Following    2 images are candidates for TS:    9   20  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         48
 DNEB run yielded 2 true transition state(s) time=  54.58
 isnewts> transition state is the same as number       14 energy=     -450.0908596373
 tryconnect> Will not repeat search for TS      1 same as TS     14
 isnewts> transition state is the same as number       16 energy=     -453.5752987600
 tryconnect> Will not repeat search for TS      2 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     4219.9    
 decide> The unconnected minima in the chain and their distances are:
    14       12.83    17 
 

 tryconnect> 805-iteration DNEB run for minima 14_F and 17_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 805 RMS= 0.0800 Dev= 3.82% S= 14.17 time= 139.50
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  24.74
 isnewts> transition state is the same as number       14 energy=     -450.0908596432
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     4548.9    
 decide> The unconnected minima in the chain and their distances are:
    16       16.57     3 
 

 tryconnect> 140-iteration DNEB run for minima 3_S and 16_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0551 Dev= 0.04% S= 16.67 time= 4.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  34.06

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1250 steps. Energy=    -453.1469964       time=      12.85
 Minus side of path:                    1407 steps. Energy=    -453.1855420       time=      15.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1469964 0.89018E-01     -453.0579785 0.12756         -453.1855420  17.834  16.571   2.459  88.641
        Known (#16)                                             Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -450.9076912 0.19636E-01    -450.8880556  2.2975        -453.1855420  20.160  18.985   3.451  63.167
  20     -453.1855420 0.12756        -453.0579785 0.89018E-01    -453.1469964  17.834  16.571   2.459  88.641
  13     -453.1469964 0.45555        -452.6914450 0.12793E-02    -452.6927243  14.746  14.363   1.764 123.617
   9     -452.6927243  3.0952        -449.5975582  3.9790        -453.5765440   8.885   7.680  29.400   7.415
  12     -453.5765440  2.8766        -450.6999845  1.8755        -452.5754391  18.416  12.627   5.086  42.862
  10     -452.5754391  1.8443        -450.7311692  1.7766        -452.5077299  22.910  21.942   2.471  88.231
   7     -452.5077299  2.7546        -449.7531760 0.99718        -450.7503526  67.804  64.637   2.313  94.242
  15     -450.7503526 0.69544E-03    -450.7496571 0.13949        -450.8891433   1.507   1.505   9.910  21.999
   8     -450.8891433 0.65214        -450.2369991 0.68786        -450.9248572  31.574  28.261   1.981 110.048
   3     -450.9248572  3.5039        -447.4209309 0.40675        -447.8276845  38.910  27.814   4.290  50.814
   5     -447.8276845 0.20053        -447.6271579 0.17305        -447.8002117  26.612  25.728   1.844 118.229
   4     -447.8002117 0.57949E-01    -447.7422624 0.93359        -448.6758498  18.497  18.070   2.102 103.716

 Number of TS in the path       =     12
 Number of cycles               =     12

 Elapsed time=                              2531.55
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            199380 time=        1491.67 %= 58.9
 OPTIM> # of energy+gradient+Hessian calls=      1599 time=         464.13 %= 18.3
