
 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 20:21:52
  [-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=    -456.8164045     RMS force=    0.8880701826E-06
 OPTIM> Final energy  =    -451.1613492     RMS force=    0.8479623957E-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=     40809.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.43     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0764 Dev= 2.77% S= 39.10 time= 26.06
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=  61.04

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1181 steps. Energy=    -451.0612767       time=      12.39
 Minus side of path:                    1230 steps. Energy=    -451.1613492       time=      12.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0612767 0.65491         -450.4063664 0.75498         -451.1613492  15.909  14.524   2.677  81.425
        *NEW* (Placed in 3)                                     Known (#2)
 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=     46322.    
 decide> The unconnected minima in the chain and their distances are:
     3       35.91     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 3_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0394 Dev= 1.87% S= 40.43 time= 26.08
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        179
 DNEB run yielded 1 true transition state(s) time=  90.47

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1346 steps. Energy=    -459.6829059       time=      14.49
 Minus side of path:                    1838 steps. Energy=    -456.7550885       time=      23.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.6829059  8.3015         -451.3814554  5.3736         -456.7550885  76.953  67.964   1.650 132.097
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     37667.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.52     5     5        1.91     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 5_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0522 Dev= 3.61% S= 39.19 time= 26.10
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  62.39
 isnewts> transition state is the same as number        1 energy=     -450.4063664379
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1199 steps. Energy=    -451.0612767       time=      11.99
 Minus side of path:                    1220 steps. Energy=    -451.1613492       time=      12.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0612767 0.65491         -450.4063664 0.75498         -451.1613492  15.909  14.524   2.677  81.440
        Known (#3)                                              Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0125 Dev= 0.01% S= 1.91 time= 1.05
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  38.82

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1085 steps. Energy=    -456.6712341       time=      10.45
 Minus side of path:                    1148 steps. Energy=    -456.8164045       time=      11.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.6712341 0.58168         -456.0895540 0.72685         -456.8164045  15.513  13.580   2.216  98.356
        *NEW* (Placed in 6)                                     Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     42453.    
 decide> The unconnected minima in the chain and their distances are:
     3       34.88     5     5        1.91     1 
 

 tryconnect> 350-iteration DNEB run for minima 3_F and 5_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0609 Dev= 1.26% S= 39.23 time= 26.05
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        192
 DNEB run yielded 1 true transition state(s) time=  95.66
 isnewts> transition state is the same as number        2 energy=     -451.3814553795
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1316 steps. Energy=    -459.6829059       time=      13.70
 Minus side of path:                    1819 steps. Energy=    -456.7550885       time=      22.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.6829059  8.3015         -451.3814554  5.3736         -456.7550885  76.951  67.971   1.650 132.107
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_U using 4 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0241 Dev= 0.16% S= 1.93 time= 4.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    4  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=  38.04
 isnewts> transition state is the same as number        4 energy=     -456.0895539979
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1105 steps. Energy=    -456.6712341       time=      10.72
 Minus side of path:                    1153 steps. Energy=    -456.8164045       time=      11.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.6712341 0.58168         -456.0895540 0.72685         -456.8164045  15.513  13.580   2.216  98.358
        Known (#6)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     54236.    
 decide> The unconnected minima in the chain and their distances are:
     3       37.85     6 
 

 tryconnect> 385-iteration DNEB run for minima 3_F and 6_S using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0454 Dev= 1.64% S= 42.47 time= 31.52
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        217
 DNEB run yielded 1 true transition state(s) time= 107.86
 isnewts> transition state is the same as number        2 energy=     -451.3814553795
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     59161.    
 decide> The unconnected minima in the chain and their distances are:
     2       38.97     6 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 6_S using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0473 Dev= 3.76% S= 45.58 time= 31.52
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=  37.84
 isnewts> transition state is the same as number        1 energy=     -450.4063664382
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     75342.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.52     5     5        1.91     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0735 Dev= 3.68% S= 41.10 time= 137.62
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=  49.42
 isnewts> transition state is the same as number        1 energy=     -450.4063664380
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 280-iteration DNEB run for minima 1_S and 5_U using 8 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0151 Dev= 2.57% S= 2.04 time= 16.69
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    8  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=  15.10

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1076 steps. Energy=    -456.8164045       time=      10.34
 Minus side of path:                     995 steps. Energy=    -456.7550885       time=       9.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.8164045 0.61793E-01     -456.7546116 0.47692E-03     -456.7550885   1.912   1.912   2.916  74.767
        Known (#1)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 6 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     81618.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.43     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 805 RMS= 0.0379 Dev= 5.41% S= 40.94 time= 137.62
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=  52.95
 isnewts> transition state is the same as number        1 energy=     -450.4063664377
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 6 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     84878.    
 decide> The unconnected minima in the chain and their distances are:
     3       34.88     5 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 5_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7984714498E-01
 Double-ended search iterations= 805 RMS= 0.0214 Dev= 4.78% S= 49.86 time= 138.63
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        222
 DNEB run yielded 1 true transition state(s) time= 117.99
 isnewts> transition state is the same as number        2 energy=     -451.3814553795
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 6 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     92643.    
 decide> The unconnected minima in the chain and their distances are:
     3       35.91     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 805 RMS= 0.1148 Dev= 4.55% S= 43.48 time= 137.60
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):        179
 DNEB run yielded 1 true transition state(s) time=  89.43
 isnewts> transition state is the same as number        2 energy=     -451.3814553795
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 6 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.10146E+06
 decide> The unconnected minima in the chain and their distances are:
     3       46.64     4 
 

 tryconnect> 455-iteration DNEB run for minima 3_F and 4_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0371 Dev= 1.62% S= 53.17 time= 44.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        233
 DNEB run yielded 1 true transition state(s) time= 126.10

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1917 steps. Energy=    -459.6829059       time=      23.95
 Minus side of path:                    1250 steps. Energy=    -456.7550885       time=      12.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -459.6829059  7.0088         -452.6740980  4.0810         -456.7550885  73.235  67.888   1.636 133.283
        Known (#4)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 6 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.10847E+06
 decide> The unconnected minima in the chain and their distances are:
     3       37.85     6 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 6_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0458 Dev= 3.34% S= 45.22 time= 137.60
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        159
 DNEB run yielded 1 true transition state(s) time=  78.87

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1901 steps. Energy=    -456.8164045       time=      23.64
 Minus side of path:                    1557 steps. Energy=    -460.9728831       time=      17.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.8164045  5.9829         -450.8334964  10.139         -460.9728831  84.806  71.970   1.697 128.453
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 7 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.11832E+06
 decide> The unconnected minima in the chain and their distances are:
     2       38.97     6 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0681 Dev= 3.53% S= 46.19 time= 137.78
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=  46.23
 isnewts> transition state is the same as number        1 energy=     -450.4063664381
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 7 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.12140E+06
 decide> The unconnected minima in the chain and their distances are:
     3       49.52     7 
 

 tryconnect> 490-iteration DNEB run for minima 3_F and 7_S using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0481 Dev= 1.55% S= 56.59 time= 51.01
 Following    2 images are candidates for TS:    2    4  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time= 195.75

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1881 steps. Energy=    -458.7506890       time=      25.78
 Minus side of path:                    1863 steps. Energy=    -455.9865175       time=      28.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.7506890  7.5125         -451.2382054  4.7483         -455.9865175  70.219  53.550   1.934 112.714
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     54848.    
 decide> The unconnected minima in the chain and their distances are:
     2       37.59     9     8       11.97     7 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 9_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0551 Dev= 1.29% S= 42.12 time= 32.01
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         95
 DNEB run yielded 2 true transition state(s) time=  79.64

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1169 steps. Energy=    -450.3981184       time=      11.58
 Minus side of path:                    1119 steps. Energy=    -451.1613492       time=      10.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3981184 0.12631         -450.2718071 0.88954         -451.1613492   7.909   7.353  10.562  20.640
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1641 steps. Energy=    -458.7506890       time=      18.91
 Minus side of path:                    1217 steps. Energy=    -450.6061068       time=      12.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.7506890  8.4038         -450.3469310 0.25918         -450.6061068  42.960  38.195   1.780 122.496
        Known (#8)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_S and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0615 Dev= 0.06% S= 12.11 time= 2.37
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  22.07

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1134 steps. Energy=    -460.9728831       time=      11.14
 Minus side of path:                    1024 steps. Energy=    -458.7506890       time=       9.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.9728831  2.2430         -458.7298372 0.20852E-01     -458.7506890  12.505  11.970   4.246  51.346
        Known (#7)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1737.7    
 decide> The unconnected minima in the chain and their distances are:
    10       12.02    11 
 

 tryconnect> 105-iteration DNEB run for minima 10_F and 11_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0224 Dev= 0.00% S= 12.05 time= 2.36
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  23.43

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1227 steps. Energy=    -450.6061068       time=      12.40
 Minus side of path:                    1118 steps. Energy=    -450.3981184       time=      10.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6061068 0.21715         -450.3889593 0.91591E-02     -450.3981184  12.494  12.023   1.938 112.474
        Known (#11)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -456.8164045  5.9829        -450.8334964  10.139        -460.9728831  84.806  71.970   1.697 128.453
  13     -460.9728831  2.2430        -458.7298372 0.20852E-01    -458.7506890  12.505  11.970   4.246  51.346
  12     -458.7506890  8.4038        -450.3469310 0.25918        -450.6061068  42.960  38.195   1.780 122.496
  14     -450.6061068 0.21715        -450.3889593 0.91591E-02    -450.3981184  12.494  12.023   1.938 112.474
  11     -450.3981184 0.12631        -450.2718071 0.88954        -451.1613492   7.909   7.353  10.562  20.640

 Number of TS in the path       =      5
 Number of cycles               =     16

 Elapsed time=                              2994.80
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            223870 time=        1652.33 %= 55.2
 OPTIM> # of energy+gradient+Hessian calls=      2635 time=         733.54 %= 24.5
