
 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)@comp26.ch.
                 Created on  5/28/12 at 12:48:26 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=    -378.0026909     RMS force=    0.9297017356E-06
 OPTIM> Final energy  =    -381.6394866     RMS force=    0.9397111739E-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=     41651.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.66     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      186.7918589    
 Double-ended search iterations= 350 RMS= 6.0706 Dev= 1.84% S= 42.35 time= 3.66
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=  10.39

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1029 steps. Energy=    -378.4110684       time=       3.30
 Minus side of path:                    1067 steps. Energy=    -381.0405983       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.4110684 0.95195         -377.4591135  3.5815         -381.0405983  19.993  19.063   6.898  21.020
        *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=     75408.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.41     3     4       37.99     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2331 Dev= 0.57% S= 28.52 time= 2.41
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.44

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1032 steps. Energy=    -378.2145443       time=       2.31
 Minus side of path:                    1033 steps. Energy=    -378.4110684       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.2145443 0.90974E-01     -378.1235701 0.28750         -378.4110684   8.606   8.465   4.005  36.201
        *NEW* (Placed in 5)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 4_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 385 RMS= 0.1836 Dev= 0.89% S= 44.60 time= 4.44
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   5.89

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1000 steps. Energy=    -375.8453496       time=       2.44
 Minus side of path:                    1057 steps. Energy=    -375.9509603       time=       3.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.8453496 0.14174E-02     -375.8439322 0.10703         -375.9509603  10.242   9.998   7.378  19.653
        *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=     37210.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.44     7     6       14.52     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 7_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 315 RMS= 0.4352 Dev= 1.23% S= 43.83 time= 2.88
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=   9.39

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     984 steps. Energy=    -377.4160692       time=       3.42
 Minus side of path:                     989 steps. Energy=    -377.3408560       time=       3.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.4160692 0.10920         -377.3068726 0.33983E-01     -377.3408560   1.801   1.788  31.447   4.611
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 6_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 2.7788 Dev= 0.90% S= 14.99 time= 0.63
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   5.64

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1842 steps. Energy=    -380.8184152       time=      10.85
 Minus side of path:                    1033 steps. Energy=    -375.8453496       time=       3.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.8184152  5.0169         -375.8015169 0.43833E-01     -375.8453496  30.707  28.806   6.515  22.256
        *NEW* (Placed in 10)                                    Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     32253.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.21     5     4       10.67    10     6       14.52     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 5_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0303 Dev= 0.37% S= 30.38 time= 2.42
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   6.10

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1097 steps. Energy=    -381.6394866       time=       4.72
 Minus side of path:                    1033 steps. Energy=    -378.2145443       time=       3.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.6394866  3.5156         -378.1238845 0.90660E-01     -378.2145443  30.104  29.214   3.380  42.902
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 4_F and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.6711 Dev= 1.23% S= 14.46 time= 0.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=  10.36

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1062 steps. Energy=    -382.1663989       time=       3.01
 Minus side of path:                    1132 steps. Energy=    -380.8184152       time=       3.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1663989  4.3737         -377.7926827  3.0257         -380.8184152  36.901  33.227   3.150  46.032
        *NEW* (Placed in 11)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0358 Dev= 4.75% S= 18.00 time= 19.15
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.09

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1046 steps. Energy=    -378.0026909       time=       2.71
 Minus side of path:                    1931 steps. Energy=    -380.8184152       time=      10.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.0026909  2.5424         -375.4603202  5.3581         -380.8184152  41.358  38.161   5.050  28.714
        Known (#1)                                              Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2432.7    
 decide> The unconnected minima in the chain and their distances are:
     4       10.67    10 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 10_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0410 Dev= 6.37% S= 29.13 time= 19.85
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   8.29
 isnewts> transition state is the same as number        7 energy=     -377.7926826758
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1144 steps. Energy=    -380.8184152       time=       3.42
 Minus side of path:                    1057 steps. Energy=    -382.1663989       time=       2.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.8184152  3.0257         -377.7926827  4.3737         -382.1663989  36.900  33.226   3.152  46.007
        Known (#10)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     5709.3    
 decide> The unconnected minima in the chain and their distances are:
     2       17.87    11 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 11_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1438 Dev= 0.90% S= 19.83 time= 0.98
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=  10.71

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     998 steps. Energy=    -380.7321663       time=       4.26
 Minus side of path:                    1011 steps. Energy=    -380.7879935       time=       2.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7321663 0.42689E-01     -380.6894778 0.98516E-01     -380.7879935   2.483   2.456  23.090   6.280
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     7651.3    
 decide> The unconnected minima in the chain and their distances are:
     2       18.76    13    12       10.18    11 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 13_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1005 Dev= 0.57% S= 21.16 time= 0.98
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.86
 isnewts> transition state is the same as number       10 energy=     -380.6894777967
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1009 steps. Energy=    -380.7321663       time=       2.87
 Minus side of path:                    1017 steps. Energy=    -380.7879935       time=       3.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7321663 0.42689E-01     -380.6894778 0.98516E-01     -380.7879935   2.483   2.456  23.090   6.280
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 11_S and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.7176 Dev= 1.39% S= 15.71 time= 0.37
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   6.48

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1058 steps. Energy=    -382.1851430       time=       4.97
 Minus side of path:                    1039 steps. Energy=    -380.7321663       time=       4.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1851430  5.3867         -376.7984675  3.9337         -380.7321663  18.011  10.419  20.806   6.969
        *NEW* (Placed in 14)                                    Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     5471.8    
 decide> The unconnected minima in the chain and their distances are:
     2       17.62    14    14        1.74    11 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 14_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3849 Dev= 0.54% S= 19.63 time= 1.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   8.23

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1005 steps. Energy=    -381.6394866       time=       3.96
 Minus side of path:                    1013 steps. Energy=    -380.7879935       time=       4.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.6394866  3.6760         -377.9634823  2.8245         -380.7879935  20.996  18.777  15.470   9.373
        Known (#2)                                              Known (#13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0133 Dev= 0.06% S= 1.74 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   4.35

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     996 steps. Energy=    -382.1851430       time=       3.37
 Minus side of path:                    1009 steps. Energy=    -382.1663989       time=       4.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1851430 0.33047E-01     -382.1520962 0.14303E-01     -382.1663989   1.744   1.740   2.843  51.010
        Known (#14)                                             Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -378.0026909  2.5424        -375.4603202  5.3581        -380.8184152  41.358  38.161   5.050  28.714
   7     -380.8184152  3.0257        -377.7926827  4.3737        -382.1663989  36.901  33.227   3.150  46.032
  14     -382.1663989 0.14303E-01    -382.1520962 0.33047E-01    -382.1851430   1.744   1.740   2.843  51.010
  12     -382.1851430  5.3867        -376.7984675  3.9337        -380.7321663  18.011  10.419  20.806   6.969
  10     -380.7321663 0.42689E-01    -380.6894778 0.98516E-01    -380.7879935   2.483   2.456  23.090   6.280
  13     -380.7879935  2.8245        -377.9634823  3.6760        -381.6394866  20.996  18.777  15.470   9.373

 Number of TS in the path       =      6
 Number of cycles               =      8

 Elapsed time=                               271.41
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            102281 time=         106.22 %= 39.1
 OPTIM> # of energy+gradient+Hessian calls=       792 time=           3.85 %=  1.4
