
 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)@comp32.ch.
                 Created on  5/28/12 at 12:33:40 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=    -391.1712673     RMS force=    0.9838863585E-06
 OPTIM> Final energy  =    -394.7678708     RMS force=    0.9471894182E-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=    0.22041E+06
 decide> The unconnected minima in the chain and their distances are:
     2       60.41     1 
 

 tryconnect> 630-iteration DNEB run for minima 1_S and 2_F using 18 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 630 RMS= 0.0713 Dev= 5.80% S= 87.86 time= 16.49
 Following    2 images are candidates for TS:    3   12  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):        147
 DNEB run yielded 2 true transition state(s) time=  17.00

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     895 steps. Energy=    -392.7449319       time=       2.18
 Minus side of path:                     967 steps. Energy=    -391.1577527       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.7449319  4.6984         -388.0464856  3.1113         -391.1577527  32.629  31.124   1.841  78.765
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1214 steps. Energy=    -391.6583625       time=       4.32
 Minus side of path:                    1039 steps. Energy=    -385.4450439       time=       3.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6583625  8.5828         -383.0755185  2.3695         -385.4450439  36.439  31.013   3.745  38.714
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     52385.    
 decide> The unconnected minima in the chain and their distances are:
     2       37.38     6     5        3.67     4     3        4.56     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 6_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0988 Dev= 4.72% S= 45.00 time= 6.00
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=   9.22

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     886 steps. Energy=    -389.9917343       time=       2.42
 Minus side of path:                     976 steps. Energy=    -393.9508701       time=       3.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9917343 0.13184         -389.8598983  4.0910         -393.9508701  19.195  18.003  10.035  14.449
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0627 Dev= 0.11% S= 3.70 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.43

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     909 steps. Energy=    -391.1159867       time=       3.24
 Minus side of path:                     890 steps. Energy=    -391.1577527       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1159867 0.32554E-01     -391.0834322 0.74320E-01     -391.1577527   1.180   1.167   5.808  24.967
        *NEW* (Placed in 9)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2731 Dev= 0.18% S= 4.83 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.35

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     918 steps. Energy=    -391.1712673       time=       3.05
 Minus side of path:                     944 steps. Energy=    -392.7449319       time=       2.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1712673  2.6666         -388.5046940  4.2402         -392.7449319  13.243   4.558  16.256   8.920
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     35306.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.40     7     7       29.91     6     5        3.70     9 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 7_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3279 Dev= 0.29% S= 22.00 time= 1.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  11.78

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     894 steps. Energy=    -390.7995157       time=       2.23
 Minus side of path:                     935 steps. Energy=    -393.0415826       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7995157 0.22798         -390.5715311  2.4701         -393.0415826  17.510  16.445  10.710  13.539
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 6_U and 7_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2919 Dev= 0.91% S= 31.09 time= 3.06
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   5.11

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1494 steps. Energy=    -392.0258724       time=       5.82
 Minus side of path:                    1018 steps. Energy=    -387.3836431       time=       3.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0258724  6.7182         -385.3076601  2.0760         -387.3836431  49.272  39.508   2.820  51.411
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0939 Dev= 0.08% S= 3.73 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.87

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     883 steps. Energy=    -391.1159867       time=       2.62
 Minus side of path:                     927 steps. Energy=    -391.7507267       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1159867 0.20077E-01     -391.0959095 0.65482         -391.7507267   4.118   3.774   3.497  41.468
        Known (#9)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     37368.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.47    13    13       22.75     6     5        1.03    14 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 13_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1077 Dev= 1.87% S= 36.28 time= 3.33
 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=  37.18

 tryconnect> 210-iteration DNEB run for minima 6_U and 13_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0243 Dev= 0.10% S= 23.04 time= 1.84
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   7.79

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1378 steps. Energy=    -389.4599720       time=       5.08
 Minus side of path:                     955 steps. Energy=    -385.5490145       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4599720  3.9283         -385.5316834 0.17331E-01     -385.5490145  31.632  31.046   4.083  35.514
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0236 Dev= 0.26% S= 1.04 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.21

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     853 steps. Energy=    -391.6583625       time=       2.54
 Minus side of path:                     868 steps. Energy=    -391.7507267       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6583625 0.17245E-01     -391.6411175 0.10961         -391.7507267   1.029   1.026  40.391   3.590
        Known (#5)                                              Known (#14)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      4 missing connections, weight=     34789.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.00     8     7       22.33    13    12       20.03    15    16        1.08     6 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 8_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0614 Dev= 0.51% S= 27.13 time= 2.50
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   8.91

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1001 steps. Energy=    -393.0109403       time=       3.97
 Minus side of path:                    1008 steps. Energy=    -392.8183303       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0109403  1.8912         -391.1197043  1.6986         -392.8183303  24.124  22.495   2.499  58.023
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 7_U and 13_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.4938 Dev= 0.29% S= 22.80 time= 1.80
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   6.05

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1064 steps. Energy=    -396.1254106       time=       2.87
 Minus side of path:                     917 steps. Energy=    -387.3836431       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.1254106  8.7740         -387.3514189 0.32224E-01     -387.3836431  21.356  20.127   3.636  39.883
        *NEW* (Placed in 19)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 12_U and 15_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0303 Dev= 0.08% S= 20.60 time= 1.71
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.75

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1144 steps. Energy=    -392.0258724       time=       4.22
 Minus side of path:                     933 steps. Energy=    -389.4599720       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0258724  3.6638         -388.3620431  1.0979         -389.4599720  23.395  20.035   2.802  51.740
        Known (#12)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0322 Dev= 0.14% S= 1.09 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.92

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     931 steps. Energy=    -385.4450439       time=       2.77
 Minus side of path:                     940 steps. Energy=    -385.5490145       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4450439 0.12105E-01     -385.4329386 0.11608         -385.5490145   1.085   1.082  40.401   3.589
        Known (#6)                                              Known (#16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      3 missing connections, weight=     13424.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.22    18    18       21.23     7     7       14.54    19 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1107 Dev= 0.02% S= 9.27 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.56

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     944 steps. Energy=    -392.8183303       time=       2.89
 Minus side of path:                     957 steps. Energy=    -395.4417387       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.8183303 0.62939         -392.1889371  3.2528         -395.4417387  11.618  10.428   3.048  47.577
        Known (#18)                                             *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 7_U and 18_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0774 Dev= 0.25% S= 22.43 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        127
 DNEB run yielded 1 true transition state(s) time=  11.66
 isnewts> transition state is the same as number        6 energy=     -390.5715310688
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     929 steps. Energy=    -393.0415826       time=       2.27
 Minus side of path:                     893 steps. Energy=    -390.7995157       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0415826  2.4701         -390.5715311 0.22798         -390.7995157  17.511  16.447  10.689  13.566
        Known (#11)                                             Known (#10)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 7_U and 19_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0926 Dev= 0.05% S= 14.68 time= 0.82
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.29
 isnewts> transition state is the same as number        3 energy=     -389.8598982885
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     905 steps. Energy=    -389.9917343       time=       2.89
 Minus side of path:                     998 steps. Energy=    -393.9508701       time=       3.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9917343 0.13184         -389.8598983  4.0910         -393.9508701  19.198  18.007   9.974  14.538
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      3 missing connections, weight=     15864.    
 decide> The unconnected minima in the chain and their distances are:
     2        5.50    20    17        5.90    11    11       24.93    19 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0659 Dev= 0.07% S= 5.53 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.72

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     929 steps. Energy=    -395.4417387       time=       3.50
 Minus side of path:                     918 steps. Energy=    -394.7678708       time=       3.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.4417387 0.90701         -394.5347249 0.23315         -394.7678708   7.095   5.501   5.437  26.669
        Known (#20)                                             Known (#2)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_U and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1433 Dev= 0.01% S= 5.91 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   4.39

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     857 steps. Energy=    -393.0794579       time=       2.28
 Minus side of path:                     800 steps. Energy=    -393.0109403       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0794579 0.94726E-01     -392.9847319 0.26208E-01     -393.0109403   1.668   1.658   9.318  15.561
        *NEW* (Placed in 21)                                    Known (#17)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 11_U and 19_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1312 Dev= 0.80% S= 27.30 time= 2.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   8.95

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     864 steps. Energy=    -393.0347120       time=       2.08
 Minus side of path:                     992 steps. Energy=    -395.7600412       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0347120  1.0344         -392.0003295  3.7597         -395.7600412  21.244  18.216   4.988  29.070
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=     919.31    
 decide> The unconnected minima in the chain and their distances are:
    21        2.75    22    23        9.65    19 
 

 tryconnect> 70-iteration DNEB run for minima 21_F and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0189 Dev= 0.00% S= 2.75 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.79

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     826 steps. Energy=    -393.0347120       time=       1.95
 Minus side of path:                     839 steps. Energy=    -393.0794579       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0347120 0.17232E-01     -393.0174797 0.61978E-01     -393.0794579   2.849   2.748   3.870  37.469
        Known (#22)                                             Known (#21)
 Unconnected minimum 22 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 19_S and 23_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1241 Dev= 0.01% S= 9.68 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.19

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     865 steps. Energy=    -396.3150728       time=       3.25
 Minus side of path:                     883 steps. Energy=    -396.1254106       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.3150728 0.38758         -395.9274960 0.19791         -396.1254106   5.966   5.092   3.650  39.731
        *NEW* (Placed in 24)                                    Known (#19)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 24 minima and 22 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      1 missing connections, weight=     417.57    
 decide> The unconnected minima in the chain and their distances are:
    23        7.47    24 
 

 tryconnect> 70-iteration DNEB run for minima 23_F and 24_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7726 Dev= 0.03% S= 7.50 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.69

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     828 steps. Energy=    -396.3150728       time=       2.60
 Minus side of path:                     781 steps. Energy=    -395.7600412       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.3150728 0.57461         -395.7404678 0.19573E-01     -395.7600412   7.555   7.474   4.488  32.309
        Known (#24)                                             Known (#23)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -391.1712673  2.6666        -388.5046940  4.2402        -392.7449319  13.243   4.558  16.256   8.920
   1     -392.7449319  4.6984        -388.0464856  3.1113        -391.1577527  32.629  31.124   1.841  78.765
   4     -391.1577527 0.74320E-01    -391.0834322 0.32554E-01    -391.1159867   1.180   1.167   5.808  24.967
   8     -391.1159867 0.20077E-01    -391.0959095 0.65482        -391.7507267   4.118   3.774   3.497  41.468
  10     -391.7507267 0.10961        -391.6411175 0.17245E-01    -391.6583625   1.029   1.026  40.391   3.590
   2     -391.6583625  8.5828        -383.0755185  2.3695        -385.4450439  36.439  31.013   3.745  38.714
  14     -385.4450439 0.12105E-01    -385.4329386 0.11608        -385.5490145   1.085   1.082  40.401   3.589
   9     -385.5490145 0.17331E-01    -385.5316834  3.9283        -389.4599720  31.632  31.046   4.083  35.514
  13     -389.4599720  1.0979        -388.3620431  3.6638        -392.0258724  23.395  20.035   2.802  51.740
   7     -392.0258724  6.7182        -385.3076601  2.0760        -387.3836431  49.272  39.508   2.820  51.411
  12     -387.3836431 0.32224E-01    -387.3514189  8.7740        -396.1254106  21.356  20.127   3.636  39.883
  22     -396.1254106 0.19791        -395.9274960 0.38758        -396.3150728   5.966   5.092   3.650  39.731
  23     -396.3150728 0.57461        -395.7404678 0.19573E-01    -395.7600412   7.555   7.474   4.488  32.309
  20     -395.7600412  3.7597        -392.0003295  1.0344        -393.0347120  21.244  18.216   4.988  29.070
  21     -393.0347120 0.17232E-01    -393.0174797 0.61978E-01    -393.0794579   2.849   2.748   3.870  37.469
  19     -393.0794579 0.94726E-01    -392.9847319 0.26208E-01    -393.0109403   1.668   1.658   9.318  15.561
  11     -393.0109403  1.8912        -391.1197043  1.6986        -392.8183303  24.124  22.495   2.499  58.023
  15     -392.8183303 0.62939        -392.1889371  3.2528        -395.4417387  11.618  10.428   3.048  47.577
  18     -395.4417387 0.90701        -394.5347249 0.23315        -394.7678708   7.095   5.501   5.437  26.669

 Number of TS in the path       =     19
 Number of cycles               =      9

 Elapsed time=                               355.61
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            100838 time=         140.46 %= 39.5
 OPTIM> # of energy+gradient+Hessian calls=      1454 time=           7.87 %=  2.2
