
 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> Number of atoms (or variables)  determined as    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp28.ch.
                 Created on  5/28/12 at 12:56:17 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 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>  435 Cartesian coordinates will be optimised for  145 CHARMM 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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -384.7510814     RMS force=    0.9752249555E-06
 OPTIM> Final energy  =    -384.2669700     RMS force=    0.9922251644E-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=     23009.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.44     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.8676 Dev= 1.36% S= 35.05 time= 2.99
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   9.20

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     999 steps. Energy=    -379.2425411       time=       3.13
 Minus side of path:                    1013 steps. Energy=    -379.2032097       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2425411 0.68380         -378.5587362 0.64447         -379.2032097   8.894   8.858   4.173  34.750
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     16897.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.54     4     3       21.13     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0794 Dev= 0.29% S= 20.13 time= 1.23
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   6.32

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     998 steps. Energy=    -379.2032097       time=       2.48
 Minus side of path:                    1329 steps. Energy=    -391.8529909       time=       7.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2032097 0.73656E-01     -379.1295538  12.723         -391.8529909  42.491  40.085   1.866  77.727
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1448 Dev= 0.35% S= 23.05 time= 1.82
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  10.52

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1024 steps. Energy=    -387.3417727       time=       3.28
 Minus side of path:                    1233 steps. Energy=    -388.3866121       time=       3.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3417727  5.5049         -381.8368601  6.5498         -388.3866121  31.249  21.605   2.672  54.265
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     20969.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.38     3     4       23.21     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0897 Dev= 1.11% S= 21.62 time= 1.72
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.27
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 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:                    1003 steps. Energy=    -379.2425411       time=       2.34
 Minus side of path:                    1020 steps. Energy=    -379.2032097       time=       3.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2425411 0.68380         -378.5587362 0.64447         -379.2032097   8.894   8.858   4.173  34.749
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1124 Dev= 0.32% S= 25.28 time= 1.69
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=   9.32

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1145 steps. Energy=    -380.4338757       time=       3.33
 Minus side of path:                    1024 steps. Energy=    -379.2425411       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757  1.5714         -378.8624403 0.38010         -379.2425411  26.549  24.306   2.198  65.958
        *NEW* (Placed in 8)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     33793.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.54     4     3       21.13     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.0260 Dev= 4.34% S= 24.52 time= 24.00
 Following    1 images are candidates for TS:   21  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   8.62
 isnewts> transition state is the same as number        2 energy=     -379.1295537786
 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:                     993 steps. Energy=    -379.2032097       time=       3.83
 Minus side of path:                    1258 steps. Energy=    -391.8529909       time=       8.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2032097 0.73656E-01     -379.1295538  12.723         -391.8529909  42.467  40.065   1.867  77.683
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.1165 Dev= 5.19% S= 33.82 time= 24.20
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   8.79

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     967 steps. Energy=    -379.8648387       time=       2.56
 Minus side of path:                    1180 steps. Energy=    -387.3417727       time=       3.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.8648387 0.22016E-01     -379.8428231  7.4989         -387.3417727  20.013  18.895   3.764  38.525
        *NEW* (Placed in 9)                                     Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     37158.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.38     3     8       11.38     9     6       26.57     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0664 Dev= 4.59% S= 28.52 time= 24.80
 Following    2 images are candidates for TS:    6   21  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   9.91
 isnewts> transition state is the same as number        1 energy=     -378.5587362108
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1490 steps. Energy=    -392.1938277       time=       6.51
 Minus side of path:                     956 steps. Energy=    -384.2669700       time=       3.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1938277  8.3915         -383.8023118 0.46466         -384.2669700  30.201  26.883   1.979  73.283
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_U and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0427 Dev= 0.15% S= 11.42 time= 0.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.74

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1015 steps. Energy=    -380.3832251       time=       2.78
 Minus side of path:                     959 steps. Energy=    -379.8648387       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3832251 0.53176         -379.8514699 0.13369E-01     -379.8648387  11.254  11.035   4.951  29.289
        *NEW* (Placed in 11)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 6_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0873 Dev= 0.50% S= 27.66 time= 2.43
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.16
 isnewts> transition state is the same as number        3 energy=     -381.8368601222
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     993 steps. Energy=    -387.3417727       time=       3.04
 Minus side of path:                    1224 steps. Energy=    -388.3866121       time=       4.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3417727  5.5049         -381.8368601  6.5498         -388.3866121  31.248  21.603   2.663  54.457
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     43214.    
 decide> The unconnected minima in the chain and their distances are:
    10       28.30     3     8        1.07    11     7       27.39     1 
 

 tryconnect> 280-iteration DNEB run for minima 3_U and 10_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.6129 Dev= 0.84% S= 32.67 time= 3.25
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   4.84
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 8_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0122 Dev= 0.12% S= 1.07 time= 0.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.51

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     933 steps. Energy=    -380.4338757       time=       2.98
 Minus side of path:                     935 steps. Energy=    -380.3832251       time=       3.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757 0.62323E-01     -380.3715527 0.11672E-01     -380.3832251   1.078   1.071   6.467  22.420
        Known (#8)                                              Known (#11)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 7_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0512 Dev= 0.85% S= 29.08 time= 3.13
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=   9.62

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     960 steps. Energy=    -389.1978423       time=       2.63
 Minus side of path:                    1090 steps. Energy=    -388.8729058       time=       4.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1978423  4.0152         -385.1826395  3.6903         -388.8729058  24.187  16.785   3.144  46.114
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     46019.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.44     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 805 RMS= 0.3422 Dev= 5.02% S= 35.78 time= 24.80
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        153
 DNEB run yielded 1 true transition state(s) time=  20.98

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     959 steps. Energy=    -391.5265017       time=       2.34
 Minus side of path:                     955 steps. Energy=    -393.0920079       time=       2.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.5265017 0.29649         -391.2300097  1.8620         -393.0920079   9.378   9.044   4.907  29.548
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     42848.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.23    15    15       31.70     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 15_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3004 Dev= 0.98% S= 24.34 time= 1.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   5.99
 isnewts> transition state is the same as number        8 energy=     -383.8023117535
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1519 steps. Energy=    -392.1938277       time=       5.93
 Minus side of path:                     960 steps. Energy=    -384.2669700       time=       3.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1938277  8.3915         -383.8023118 0.46466         -384.2669700  30.201  26.886   1.994  72.720
        Known (#10)                                             Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 15_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 315 RMS= 0.2472 Dev= 1.03% S= 39.85 time= 3.90
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.25
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     46492.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.94    13    13       24.05     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 13_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0954 Dev= 1.67% S= 43.84 time= 3.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   9.53

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1563 steps. Energy=    -385.0089781       time=       8.14
 Minus side of path:                    1004 steps. Energy=    -380.3928873       time=       2.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0089781  8.0681         -376.9409126  3.4520         -380.3928873  41.898  25.872   3.331  43.525
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 13_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0596 Dev= 0.55% S= 25.06 time= 2.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   5.99

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     961 steps. Energy=    -384.7510814       time=       3.81
 Minus side of path:                    1092 steps. Energy=    -388.8877249       time=       3.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7510814 0.37611E-01     -384.7134708  4.1743         -388.8877249  24.932  23.552   2.715  53.404
        Known (#1)                                              *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     23526.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.80    17    16       20.23     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 17_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1310 Dev= 1.19% S= 27.87 time= 2.31
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   8.24

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1147 steps. Energy=    -390.6417164       time=       4.03
 Minus side of path:                     972 steps. Energy=    -382.1064918       time=       3.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.6417164  8.8684         -381.7733596 0.33313         -382.1064918  33.335  31.191   1.816  79.831
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 16_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1501 Dev= 0.35% S= 21.35 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   8.35

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1068 steps. Energy=    -385.7448500       time=       3.30
 Minus side of path:                    1053 steps. Energy=    -388.0216554       time=       3.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7448500  1.8111         -383.9337055  4.0879         -388.0216554  27.897  22.188   6.215  23.331
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      4 missing connections, weight=     24344.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.22    20    19       20.01     5     7       15.59    12    13        2.51    18 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 20_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1007 Dev= 0.17% S= 23.92 time= 1.77
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   5.56

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     998 steps. Energy=    -382.1064918       time=       2.99
 Minus side of path:                     995 steps. Energy=    -384.2669700       time=       3.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1064918 0.68676         -381.4197288  2.8472         -384.2669700  24.477  23.230   3.974  36.488
        Known (#20)                                             Known (#2)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 5_U and 19_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.4819 Dev= 0.70% S= 20.49 time= 1.87
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.78

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     992 steps. Energy=    -391.8621430       time=       3.62
 Minus side of path:                    1023 steps. Energy=    -391.8529909       time=       3.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8621430  1.6453         -390.2168724  1.6361         -391.8529909  19.338  18.444   2.105  68.874
        *NEW* (Placed in 23)                                    Known (#5)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 7_U and 12_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2324 Dev= 0.15% S= 15.85 time= 0.85
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.81

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     983 steps. Energy=    -388.3866121       time=       2.74
 Minus side of path:                     986 steps. Energy=    -389.1549858       time=       2.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3866121 0.29161         -388.0949983  1.0600         -389.1549858  15.853  15.009   5.209  27.834
        Known (#7)                                              *NEW* (Placed in 24)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_U and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2526 Dev= 0.02% S= 2.51 time= 0.24
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   4.65

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     942 steps. Energy=    -388.8877249       time=       2.54
 Minus side of path:                     936 steps. Energy=    -388.8729058       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8877249 0.64029E-01     -388.8236955 0.49210E-01     -388.8729058   2.534   2.509   2.299  63.076
        Known (#18)                                             Known (#13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 24 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     13.913    
 decide> The unconnected minima in the chain and their distances are:
    19        2.27    23    24        1.30    12 
 

 tryconnect> 70-iteration DNEB run for minima 19_F and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1698 Dev= 0.88% S= 2.39 time= 0.24
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   4.28

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     947 steps. Energy=    -390.6417164       time=       3.43
 Minus side of path:                     991 steps. Energy=    -391.8621430       time=       4.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.6417164 0.11669         -390.5250312  1.3371         -391.8621430   2.685   2.272  19.271   7.524
        Known (#19)                                             Known (#23)
 Unconnected minimum 23 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 24_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0130 Dev= 0.04% S= 1.30 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.11

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     911 steps. Energy=    -389.1978423       time=       2.36
 Minus side of path:                     884 steps. Energy=    -389.1549858       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1978423 0.46406E-01     -389.1514363 0.35496E-02     -389.1549858   1.301   1.299   4.120  35.197
        Known (#12)                                             Known (#24)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  16     -384.7510814 0.37611E-01    -384.7134708  4.1743        -388.8877249  24.932  23.552   2.715  53.404
  22     -388.8877249 0.64029E-01    -388.8236955 0.49210E-01    -388.8729058   2.534   2.509   2.299  63.076
  12     -388.8729058  3.6903        -385.1826395  4.0152        -389.1978423  24.187  16.785   3.144  46.114
  24     -389.1978423 0.46406E-01    -389.1514363 0.35496E-02    -389.1549858   1.301   1.299   4.120  35.197
  21     -389.1549858  1.0600        -388.0949983 0.29161        -388.3866121  15.853  15.009   5.209  27.834
   3     -388.3866121  6.5498        -381.8368601  5.5049        -387.3417727  31.249  21.605   2.672  54.265
   7     -387.3417727  7.4989        -379.8428231 0.22016E-01    -379.8648387  20.013  18.895   3.764  38.525
   9     -379.8648387 0.13369E-01    -379.8514699 0.53176        -380.3832251  11.254  11.035   4.951  29.289
  11     -380.3832251 0.11672E-01    -380.3715527 0.62323E-01    -380.4338757   1.078   1.071   6.467  22.420
   5     -380.4338757  1.5714        -378.8624403 0.38010        -379.2425411  26.549  24.306   2.198  65.958
   1     -379.2425411 0.68380        -378.5587362 0.64447        -379.2032097   8.894   8.858   4.173  34.750
   2     -379.2032097 0.73656E-01    -379.1295538  12.723        -391.8529909  42.491  40.085   1.866  77.727
  20     -391.8529909  1.6361        -390.2168724  1.6453        -391.8621430  19.338  18.444   2.105  68.874
  23     -391.8621430  1.3371        -390.5250312 0.11669        -390.6417164   2.685   2.272  19.271   7.524
  17     -390.6417164  8.8684        -381.7733596 0.33313        -382.1064918  33.335  31.191   1.816  79.831
  19     -382.1064918 0.68676        -381.4197288  2.8472        -384.2669700  24.477  23.230   3.974  36.488

 Number of TS in the path       =     16
 Number of cycles               =     12

 Elapsed time=                               510.22
 OPTIM> # of energy calls=                        434 time=           0.56 %=  0.1
 OPTIM> # of energy+gradient calls=            183318 time=         236.94 %= 46.4
 OPTIM> # of energy+gradient+Hessian calls=      1742 time=           8.60 %=  1.7
