
 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)@comp33.ch.
                 Created on  5/28/12 at 13: 5: 4 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -385.3045545     RMS force=    0.9414349091E-06
 OPTIM> Final energy  =    -381.3109698     RMS force=    0.9901354532E-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=    0.19346E+06
 decide> The unconnected minima in the chain and their distances are:
     2       57.84     1 
 

 tryconnect> 595-iteration DNEB run for minima 1_S and 2_F using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3322.971292    
 Double-ended search iterations= 1048 RMS= 1.7393 Dev= 0.43% S= 63.05 time= 21.18
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=  14.55

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1033 steps. Energy=    -376.1823420       time=       2.96
 Minus side of path:                    1171 steps. Energy=    -378.9589734       time=       4.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.1823420  3.0317         -373.1506564  5.8083         -378.9589734  23.646  22.216   2.435  59.543
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.21843E+06
 decide> The unconnected minima in the chain and their distances are:
     2       37.57     3     3       54.89     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 3_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 548 RMS= 3.4462 Dev= 0.04% S= 37.98 time= 7.12
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   6.17

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1075 steps. Energy=    -376.1823420       time=       4.09
 Minus side of path:                    1273 steps. Energy=    -385.0313209       time=       3.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.1823420  2.5258         -373.6565857  11.375         -385.0313209  42.389  24.801   2.038  71.161
        Known (#3)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 560-iteration DNEB run for minima 1_S and 3_U using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2361.573658    
 Double-ended search iterations= 1600 RMS= 4.3674 Dev= 0.30% S= 59.35 time= 31.13
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   9.02

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1558 steps. Energy=    -385.2571347       time=       8.08
 Minus side of path:                    1014 steps. Energy=    -383.8347763       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2571347  2.1710         -383.0861802 0.74860         -383.8347763  28.371  27.203   2.439  59.449
        *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=     51471.    
 decide> The unconnected minima in the chain and their distances are:
     2       37.18     7     6        4.09     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 7_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      120.4076978    
 Double-ended search iterations= 385 RMS= 1.9065 Dev= 1.03% S= 37.58 time= 4.90
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.34

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 3.5305 Dev= 98.23% S= 4.56 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   6.56

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     995 steps. Energy=    -385.2571347       time=       2.50
 Minus side of path:                    1090 steps. Energy=    -386.8884881       time=       3.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2571347 0.29891         -384.9582286  1.9303         -386.8884881  45.566  42.880   2.243  64.637
        Known (#6)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.10294E+06
 decide> The unconnected minima in the chain and their distances are:
     2       37.18     7     6        4.09     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 7_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 805 RMS= 0.4206 Dev= 0.38% S= 38.37 time= 21.33
 Following    1 images are candidates for TS:    8  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.48

 tryconnect> 315-iteration DNEB run for minima 1_S and 6_U using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 315 RMS= 0.0528 Dev= 1.14% S= 4.17 time= 3.35
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   5.05

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     987 steps. Energy=    -385.2571347       time=       3.85
 Minus side of path:                    1004 steps. Energy=    -385.3045545       time=       3.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2571347 0.65389         -384.6032479 0.70131         -385.3045545   4.383   4.085   7.159  20.253
        Known (#6)                                              Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.14110E+06
 decide> The unconnected minima in the chain and their distances are:
     2       41.81     5     5       40.82     7 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 5_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 420 RMS= 0.7527 Dev= 0.06% S= 42.45 time= 6.08
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   6.49

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     984 steps. Energy=    -381.3109698       time=       3.56
 Minus side of path:                    1321 steps. Energy=    -385.0722818       time=       5.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3109698  3.0934         -378.2175717  6.8547         -385.0722818  52.510  42.469   2.346  61.804
        Known (#2)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 420-iteration DNEB run for minima 5_U and 7_S using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 420 RMS= 0.2005 Dev= 0.12% S= 41.48 time= 5.87
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        198
 DNEB run yielded 1 true transition state(s) time=  19.80

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1067 steps. Energy=    -389.2235473       time=       3.89
 Minus side of path:                     955 steps. Energy=    -384.1017635       time=       3.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2235473  5.1311         -384.0924836 0.92799E-02     -384.1017635  22.348  22.166   1.923  75.390
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     85901.    
 decide> The unconnected minima in the chain and their distances are:
     9       14.11     5     3       43.64     7 
 

 tryconnect> 140-iteration DNEB run for minima 5_U and 9_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1574 Dev= 0.85% S= 14.15 time= 0.71
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   7.58

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1007 steps. Energy=    -385.0313209       time=       3.70
 Minus side of path:                    1022 steps. Energy=    -385.0722818       time=       4.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0313209 0.27008E-01     -385.0043128 0.67969E-01     -385.0722818  14.674  14.108   3.368  43.055
        Known (#5)                                              Known (#9)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 455-iteration DNEB run for minima 3_F and 7_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 740 RMS= 3.2079 Dev= 0.11% S= 44.92 time= 11.48
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   9.32

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1004 steps. Energy=    -374.3193541       time=       3.54
 Minus side of path:                    1259 steps. Energy=    -385.2257922       time=       5.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.3193541 0.18640         -374.1329497  11.093         -385.2257922  22.847  16.153   2.222  65.260
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     49732.    
 decide> The unconnected minima in the chain and their distances are:
     3       13.81    12    13       36.11     7 
 

 tryconnect> 140-iteration DNEB run for minima 3_F and 12_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.1004 Dev= 0.58% S= 13.91 time= 0.66
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.38

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1007 steps. Energy=    -376.1823420       time=       3.41
 Minus side of path:                    1009 steps. Energy=    -374.2771291       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.1823420  2.1596         -374.0227490 0.25438         -374.2771291  11.592   8.494   2.942  49.292
        Known (#3)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 7_S and 13_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 401 RMS= 1.7659 Dev= 0.68% S= 36.46 time= 4.68
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         48
 DNEB run yielded 2 true transition state(s) time=  12.71

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     993 steps. Energy=    -383.8347763       time=       2.60
 Minus side of path:                     990 steps. Energy=    -383.7366609       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8347763 0.11306         -383.7217202 0.14941E-01     -383.7366609   1.048   1.045  38.530   3.763
        Known (#7)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     962 steps. Energy=    -385.2257922       time=       2.56
 Minus side of path:                     984 steps. Energy=    -385.2241429       time=       3.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2257922 0.54016E-01     -385.1717757 0.52367E-01     -385.2241429   1.271   1.111   5.112  28.366
        Known (#13)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     45011.    
 decide> The unconnected minima in the chain and their distances are:
    14        8.58    12    16       35.40    15 
 

 tryconnect> 70-iteration DNEB run for minima 12_U and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0490 Dev= 0.16% S= 8.58 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.65

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     992 steps. Energy=    -374.3193541       time=       3.84
 Minus side of path:                     912 steps. Energy=    -374.2771291       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.3193541 0.48755E-01     -374.2705995 0.65296E-02     -374.2771291   8.881   8.577   3.660  39.619
        Known (#12)                                             Known (#14)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 15_S and 16_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 827 RMS= 4.3519 Dev= 0.09% S= 35.74 time= 9.62
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):        158
 Converged to TS (number of iterations):         75
 DNEB run yielded 2 true transition state(s) time=  24.62
 isnewts> transition state is the same as number       14 energy=     -382.8620342746
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1204 steps. Energy=    -383.7366609       time=       4.91
 Minus side of path:                    1031 steps. Energy=    -383.0612560       time=       2.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7366609 0.87463         -382.8620343 0.19922         -383.0612560  40.765  39.125   2.711  53.492
        Known (#15)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1040 steps. Energy=    -383.0612560       time=       3.28
 Minus side of path:                    1124 steps. Energy=    -383.7366609       time=       4.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0612560 0.19922         -382.8620343 0.87463         -383.7366609  40.770  39.130   2.701  53.675
        Known (#17)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     22354.    
 decide> The unconnected minima in the chain and their distances are:
     5       28.17    17 
 

 tryconnect> 280-iteration DNEB run for minima 5_F and 17_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 280 RMS= 0.6318 Dev= 0.70% S= 28.46 time= 2.81
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   6.92

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     966 steps. Energy=    -385.0313209       time=       2.35
 Minus side of path:                     956 steps. Energy=    -384.8872471       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0313209 0.14898         -384.8823428 0.49043E-02     -384.8872471   1.008   1.005   9.611  15.087
        Known (#5)                                              *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     21707.    
 decide> The unconnected minima in the chain and their distances are:
    18       27.90    17 
 

 tryconnect> 280-iteration DNEB run for minima 17_S and 18_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      32.25099944    
 Double-ended search iterations= 280 RMS= 0.4231 Dev= 0.48% S= 28.17 time= 2.72
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        158
 DNEB run yielded 1 true transition state(s) time=  14.42

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     936 steps. Energy=    -384.0138046       time=       2.14
 Minus side of path:                    1058 steps. Energy=    -389.1319484       time=       2.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0138046 0.74575E-02     -384.0063472  5.1256         -389.1319484  22.162  21.980   1.926  75.286
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     39299.    
 decide> The unconnected minima in the chain and their distances are:
     9       15.79    19    20        0.87    10    11       32.82    17 
 

 tryconnect> 140-iteration DNEB run for minima 9_F and 19_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 140 RMS= 0.1052 Dev= 0.29% S= 15.82 time= 0.71
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   7.60

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     946 steps. Energy=    -389.1319484       time=       3.25
 Minus side of path:                     975 steps. Energy=    -389.2235473       time=       2.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1319484 0.18190E-01     -389.1137588 0.10979         -389.2235473   0.869   0.866  36.828   3.937
        Known (#20)                                             Known (#10)
 Connection established between members of the U set.
 newconnect> skipping DIJKSTRA pair number        2 minima       20      10 distance is now      0.000000000    

 tryconnect> 315-iteration DNEB run for minima 11_U and 17_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 315 RMS= 0.6249 Dev= 0.32% S= 33.50 time= 3.65
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        136
 DNEB run yielded 1 true transition state(s) time=  18.35

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     977 steps. Energy=    -393.0072176       time=       2.52
 Minus side of path:                     962 steps. Energy=    -392.9809914       time=       2.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0072176 0.71157E-01     -392.9360606 0.44931E-01     -392.9809914   1.596   1.581  21.930   6.612
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     40142.    
 decide> The unconnected minima in the chain and their distances are:
     9       16.04    11    19       33.02    17 
 

 tryconnect> 140-iteration DNEB run for minima 9_F and 11_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 140 RMS= 0.0995 Dev= 0.18% S= 16.07 time= 0.71
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.16
 isnewts> transition state is the same as number        7 energy=     -384.0924835884
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1078 steps. Energy=    -389.2235473       time=       3.76
 Minus side of path:                     957 steps. Energy=    -384.1017635       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2235473  5.1311         -384.0924836 0.92799E-02     -384.1017635  22.347  22.165   1.922  75.453
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 17_S and 19_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      196.1314519    
 Double-ended search iterations= 372 RMS= 1.0038 Dev= 0.50% S= 33.36 time= 4.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  11.27
 isnewts> transition state is the same as number        7 energy=     -384.0924835885
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     43415.    
 decide> The unconnected minima in the chain and their distances are:
    18       27.90    17 
 

 tryconnect> 805-iteration DNEB run for minima 17_S and 18_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0851 Dev= 1.98% S= 30.95 time= 21.92
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        144
 DNEB run yielded 1 true transition state(s) time=  11.33
 isnewts> transition state is the same as number       17 energy=     -384.0063471557
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     929 steps. Energy=    -384.0138046       time=       2.03
 Minus side of path:                    1077 steps. Energy=    -389.1319484       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0138046 0.74575E-02     -384.0063472  5.1256         -389.1319484  22.162  21.980   1.926  75.283
        Known (#19)                                             Known (#20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 22 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     43455.    
 decide> The unconnected minima in the chain and their distances are:
    14       35.16    17 
 

 tryconnect> 350-iteration DNEB run for minima 14_F and 17_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 485 RMS= 1.5013 Dev= 0.29% S= 35.88 time= 5.71
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=   9.81
 isnewts> transition state is the same as number        9 energy=     -374.1329497173
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1187 steps. Energy=    -385.2257922       time=       2.98
 Minus side of path:                    1013 steps. Energy=    -374.3193541       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2257922  11.093         -374.1329497 0.18640         -374.3193541  22.847  16.155   2.221  65.284
        Known (#13)                                             Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     44708.    
 decide> The unconnected minima in the chain and their distances are:
     5       28.17    17 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 17_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.2211 Dev= 2.29% S= 30.73 time= 21.91
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   6.95

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     960 steps. Energy=    -390.2766363       time=       2.16
 Minus side of path:                     958 steps. Energy=    -390.3386879       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2766363 0.23276E-01     -390.2533600 0.85328E-01     -390.3386879   0.765   0.758  18.685   7.760
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 24 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     45142.    
 decide> The unconnected minima in the chain and their distances are:
     9       17.22    10    11       30.65    23    23       22.39    17 
 

 tryconnect> 175-iteration DNEB run for minima 9_F and 10_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.0458 Dev= 0.78% S= 17.38 time= 1.06
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1093 steps. Energy=    -389.2235473       time=       2.61
 Minus side of path:                     926 steps. Energy=    -385.0722818       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2235473  4.1517         -385.0718057 0.47607E-03     -385.0722818  17.431  17.223   8.250  17.575
        Known (#10)                                             Known (#9)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 11_F and 23_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 315 RMS= 1.1106 Dev= 0.23% S= 31.24 time= 3.64
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.16
 isnewts> transition state is the same as number       23 energy=     -390.2533600183
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     967 steps. Energy=    -390.2766363       time=       2.18
 Minus side of path:                     969 steps. Energy=    -390.3386879       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2766363 0.23276E-01     -390.2533600 0.85328E-01     -390.3386879   0.765   0.758  18.690   7.758
        Known (#23)                                             Known (#24)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 17_S and 23_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 210 RMS= 7.4102 Dev= 15.35% S= 30.11 time= 1.61
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=   8.89

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     948 steps. Energy=    -387.4727561       time=       2.09
 Minus side of path:                     940 steps. Energy=    -387.3121639       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4727561 0.18314         -387.2896195 0.22544E-01     -387.3121639   7.190   7.140   1.753  82.737
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 26 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     40521.    
 decide> The unconnected minima in the chain and their distances are:
    11       30.79    24    24       22.46    17 
 

 tryconnect> 315-iteration DNEB run for minima 11_F and 24_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 315 RMS= 3.0698 Dev= 0.83% S= 31.16 time= 3.64
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   5.85

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1742 steps. Energy=    -392.9809914       time=       6.58
 Minus side of path:                     947 steps. Energy=    -384.1017635       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.9809914  8.8884         -384.0926175 0.91461E-02     -384.1017635  45.582  44.808   1.845  78.601
        Known (#22)                                             Known (#11)
 Unconnected minimum 22 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 17_S and 24_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 210 RMS= 10.9877 Dev= 16.42% S= 52.14 time= 1.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=   9.58

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     968 steps. Energy=    -389.5510234       time=       2.22
 Minus side of path:                     992 steps. Energy=    -390.2766363       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5510234 0.74717         -388.8038538  1.4728         -390.2766363  16.771  15.715   2.837  51.107
        *NEW* (Placed in 27)                                    Known (#23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 27 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     24969.    
 decide> The unconnected minima in the chain and their distances are:
    21       17.63    27    27       26.91    17 
 

 tryconnect> 175-iteration DNEB run for minima 21_F and 27_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.2335 Dev= 1.38% S= 18.05 time= 1.19
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.63

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1084 steps. Energy=    -393.0072176       time=       2.75
 Minus side of path:                     976 steps. Energy=    -389.5510234       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0072176  4.0315         -388.9757668 0.57526         -389.5510234  18.819  17.628   3.907  37.112
        Known (#21)                                             Known (#27)
 Unconnected minimum 27 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 17_S and 27_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      43.21942375    
 Double-ended search iterations= 280 RMS= 0.2046 Dev= 0.31% S= 27.03 time= 2.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        170
 DNEB run yielded 1 true transition state(s) time=  11.01

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1408 steps. Energy=    -390.2766363       time=       4.24
 Minus side of path:                     943 steps. Energy=    -383.0612560       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2766363  7.2162         -383.0604009 0.85512E-03     -383.0612560  22.854  22.416   1.784  81.300
        Known (#23)                                             Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -385.3045545 0.70131        -384.6032479 0.65389        -385.2571347   4.383   4.085   7.159  20.253
   3     -385.2571347  2.1710        -383.0861802 0.74860        -383.8347763  28.371  27.203   2.439  59.449
  11     -383.8347763 0.11306        -383.7217202 0.14941E-01    -383.7366609   1.048   1.045  38.530   3.763
  14     -383.7366609 0.87463        -382.8620343 0.19922        -383.0612560  40.765  39.125   2.711  53.492
  30     -383.0612560 0.85512E-03    -383.0604009  7.2162        -390.2766363  22.854  22.416   1.784  81.300
  28     -390.2766363  1.4728        -388.8038538 0.74717        -389.5510234  16.771  15.715   2.837  51.107
  29     -389.5510234 0.57526        -388.9757668  4.0315        -393.0072176  18.819  17.628   3.907  37.112
  19     -393.0072176 0.71157E-01    -392.9360606 0.44931E-01    -392.9809914   1.596   1.581  21.930   6.612
  27     -392.9809914  8.8884        -384.0926175 0.91461E-02    -384.1017635  45.582  44.808   1.845  78.601
   7     -384.1017635 0.92799E-02    -384.0924836  5.1311        -389.2235473  22.348  22.166   1.923  75.390
  24     -389.2235473  4.1517        -385.0718057 0.47607E-03    -385.0722818  17.431  17.223   8.250  17.575
   6     -385.0722818  6.8547        -378.2175717  3.0934        -381.3109698  52.510  42.469   2.346  61.804

 Number of TS in the path       =     12
 Number of cycles               =     18

 Elapsed time=                               716.48
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            279521 time=         325.60 %= 45.4
 OPTIM> # of energy+gradient+Hessian calls=      3085 time=          13.55 %=  1.9
