
 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)@comp27.ch.
                 Created on  5/28/12 at 13: 6: 6 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=    -385.1178926     RMS force=    0.9454601519E-06
 OPTIM> Final energy  =    -381.3066617     RMS force=    0.9731877753E-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=    0.29885E+06
 decide> The unconnected minima in the chain and their distances are:
     2       66.86     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 2_F using 20 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2870.507541    
 Double-ended search iterations= 1077 RMS= 3.1397 Dev= 0.25% S= 72.68 time= 26.08
 Following    2 images are candidates for TS:   10   14  
 Converged to TS (number of iterations):        196
 Converged to TS (number of iterations):        152
 DNEB run yielded 2 true transition state(s) time=  32.21

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     991 steps. Energy=    -383.1398734       time=       2.50
 Minus side of path:                    1194 steps. Energy=    -387.3512235       time=       3.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.1398734 0.67612         -382.4637536  4.8875         -387.3512235  39.993  36.874   2.959  48.997
        *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:                    1179 steps. Energy=    -380.2155834       time=       3.07
 Minus side of path:                    1009 steps. Energy=    -381.3469114       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2155834  1.1260         -379.0895915  2.2573         -381.3469114  45.049  42.515   1.711  84.722
        *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      4 steps with      3 missing connections, weight=    0.17632E+06
 decide> The unconnected minima in the chain and their distances are:
     2        4.95     6     5       55.87     4     4       12.25     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 0.3292 Dev= 0.26% S= 4.95 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.24

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1033 steps. Energy=    -381.3469114       time=       2.43
 Minus side of path:                     940 steps. Energy=    -381.3066617       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3469114 0.40357E-01     -381.3065543 0.10733E-03     -381.3066617   4.961   4.945   2.063  70.291
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 560-iteration DNEB run for minima 4_U and 5_F using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2361.573658    
 Double-ended search iterations= 844 RMS= 1.9473 Dev= 0.10% S= 57.12 time= 16.56
 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=  28.54

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.3663 Dev= 1.21% S= 12.39 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   5.12

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     951 steps. Energy=    -385.1178926       time=       2.63
 Minus side of path:                     953 steps. Energy=    -387.3512235       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1178926 0.84803         -384.2698644  3.0814         -387.3512235  13.576  12.255   5.517  26.280
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.19734E+06
 decide> The unconnected minima in the chain and their distances are:
     5       58.22     1 
 

 tryconnect> 595-iteration DNEB run for minima 1_S and 5_F using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1522.291436    
 Double-ended search iterations= 788 RMS= 1.5545 Dev= 0.10% S= 59.43 time= 16.15
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   9.85

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1115 steps. Energy=    -380.1170218       time=       2.74
 Minus side of path:                    1293 steps. Energy=    -386.5524819       time=       3.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1170218 0.80447         -379.3125529  7.2399         -386.5524819  49.366  45.572   1.800  80.551
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     43117.    
 decide> The unconnected minima in the chain and their distances are:
     5        1.02     7     8       35.07     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0177 Dev= 0.63% S= 1.03 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.70

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     959 steps. Energy=    -380.1170218       time=       2.75
 Minus side of path:                     995 steps. Energy=    -380.2155834       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1170218 0.14726E-01     -380.1022962 0.11329         -380.2155834   1.026   1.023  38.108   3.805
        Known (#7)                                              Known (#5)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 8_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 762 RMS= 34.7919 Dev= 0.23% S= 35.32 time= 9.90
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=  11.25

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     924 steps. Energy=    -388.2599373       time=       3.14
 Minus side of path:                     921 steps. Energy=    -388.3561027       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2599373 0.15738E-01     -388.2441998 0.11190         -388.3561027   1.041   1.038  41.007   3.536
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     44605.    
 decide> The unconnected minima in the chain and their distances are:
     8       35.46     4 
 

 tryconnect> 350-iteration DNEB run for minima 4_S and 8_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 365 RMS= 26.9715 Dev= 47.90% S= 49.27 time= 4.52
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  10.86

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1261 steps. Energy=    -391.1712673       time=       5.12
 Minus side of path:                    1129 steps. Energy=    -386.6466841       time=       2.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1712673  7.5416         -383.6296956  3.0170         -386.6466841  57.946  48.233   2.761  52.511
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     42149.    
 decide> The unconnected minima in the chain and their distances are:
     8        1.03    12    12       34.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.1915 Dev= 0.35% S= 1.04 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.25

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     913 steps. Energy=    -386.5524819       time=       2.84
 Minus side of path:                     916 steps. Energy=    -386.6466841       time=       2.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5524819 0.16538E-01     -386.5359435 0.11074         -386.6466841   1.033   1.030  40.039   3.621
        Known (#8)                                              Known (#12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 12_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 599 RMS= 9.2145 Dev= 0.54% S= 35.04 time= 7.54
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  14.50

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     926 steps. Energy=    -388.3575902       time=       2.98
 Minus side of path:                     954 steps. Energy=    -388.2549055       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3575902 0.42587         -387.9317152 0.32319         -388.2549055   6.458   6.271   2.335  62.101
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     43693.    
 decide> The unconnected minima in the chain and their distances are:
    12       35.22     4 
 

 tryconnect> 350-iteration DNEB run for minima 4_S and 12_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 352 RMS= 23.1851 Dev= 38.40% S= 43.47 time= 4.37
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        158
 DNEB run yielded 1 true transition state(s) time=  12.25

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1332 steps. Energy=    -390.6161509       time=       5.39
 Minus side of path:                    1093 steps. Energy=    -386.6466841       time=       4.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.6161509  6.2114         -384.4047873  2.2419         -386.6466841  39.585  36.097   2.380  60.935
        *NEW* (Placed in 15)                                    Known (#12)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     45874.    
 decide> The unconnected minima in the chain and their distances are:
    15       29.72    14    13       26.98     1 
 

 tryconnect> 280-iteration DNEB run for minima 14_U and 15_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 280 RMS= 0.0696 Dev= 1.87% S= 30.38 time= 3.08
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.72

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     995 steps. Energy=    -390.6161509       time=       2.78
 Minus side of path:                     983 steps. Energy=    -388.2549055       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.6161509  4.2217         -386.3944189  1.8605         -388.2549055  31.430  29.749   3.680  39.406
        Known (#15)                                             Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 13_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 329 RMS= 2.4086 Dev= 0.65% S= 27.69 time= 3.27
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=   8.73

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1068 steps. Energy=    -388.2550135       time=       2.66
 Minus side of path:                    1032 steps. Energy=    -385.1178926       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2550135  7.6439         -380.6111404  4.5068         -385.1178926  36.630  27.594   4.951  29.289
        *NEW* (Placed in 16)                                    Known (#1)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=    0.58132    
 decide> The unconnected minima in the chain and their distances are:
    14        0.83    16 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0062 Dev= 0.29% S= 0.84 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=   2.47

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     921 steps. Energy=    -388.2549055       time=       2.43
 Minus side of path:                     912 steps. Energy=    -388.2550135       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2549055 0.18106E-01     -388.2367996 0.18214E-01     -388.2550135   0.840   0.835   4.541  31.934
        Known (#14)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -385.1178926  4.5068        -380.6111404  7.6439        -388.2550135  36.630  27.594   4.951  29.289
  14     -388.2550135 0.18214E-01    -388.2367996 0.18106E-01    -388.2549055   0.840   0.835   4.541  31.934
  12     -388.2549055  1.8605        -386.3944189  4.2217        -390.6161509  31.430  29.749   3.680  39.406
  11     -390.6161509  6.2114        -384.4047873  2.2419        -386.6466841  39.585  36.097   2.380  60.935
   9     -386.6466841 0.11074        -386.5359435 0.16538E-01    -386.5524819   1.033   1.030  40.039   3.621
   5     -386.5524819  7.2399        -379.3125529 0.80447        -380.1170218  49.366  45.572   1.800  80.551
   6     -380.1170218 0.14726E-01    -380.1022962 0.11329        -380.2155834   1.026   1.023  38.108   3.805
   2     -380.2155834  1.1260        -379.0895915  2.2573        -381.3469114  45.049  42.515   1.711  84.722
   3     -381.3469114 0.40357E-01    -381.3065543 0.10733E-03    -381.3066617   4.961   4.945   2.063  70.291

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

 Elapsed time=                               325.07
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            122426 time=         146.46 %= 45.1
 OPTIM> # of energy+gradient+Hessian calls=      1448 time=           7.04 %=  2.2
