
 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)@comp23.ch.
                 Created on  5/28/12 at 12:43:19 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=    -383.6532076     RMS force=    0.9348643695E-06
 OPTIM> Final energy  =    -403.5431088     RMS force=    0.8746046231E-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=     65885.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.39     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0937 Dev= 4.96% S= 48.48 time= 7.68
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=   9.08

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     999 steps. Energy=    -394.8263176       time=       3.90
 Minus side of path:                    1049 steps. Energy=    -396.3870891       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.8263176 0.48303         -394.3432917  2.0438         -396.3870891  29.312  27.116   3.513  41.275
        *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=     37691.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.16     4     3       10.67     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 4_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0684 Dev= 1.36% S= 36.17 time= 4.39
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   8.82

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1064 steps. Energy=    -403.5431088       time=       3.78
 Minus side of path:                     898 steps. Energy=    -397.3729873       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -403.5431088  7.9063         -395.6368232  1.7362         -397.3729873  36.084  33.701   2.116  68.535
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2861 Dev= 4.08% S= 11.43 time= 0.46
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=   9.09

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     952 steps. Energy=    -394.7990352       time=       2.22
 Minus side of path:                    1034 steps. Energy=    -396.0459701       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7990352 0.50227E-01     -394.7488081  1.2972         -396.0459701  23.880  23.502   3.081  47.063
        *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      4 steps with      2 missing connections, weight=     1520.3    
 decide> The unconnected minima in the chain and their distances are:
     5       10.91     7     6        6.04     1 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1004 Dev= 0.06% S= 11.06 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   5.78

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1073 steps. Energy=    -398.3954940       time=       2.87
 Minus side of path:                     970 steps. Energy=    -396.5565580       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.3954940  2.0966         -396.2989029 0.25766         -396.5565580  20.248  16.670   5.191  27.933
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.8202 Dev= 5.53% S= 6.72 time= 0.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   5.53

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     946 steps. Energy=    -394.7990352       time=       2.18
 Minus side of path:                     960 steps. Energy=    -394.9197839       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7990352 0.34855E-02     -394.7955497 0.12423         -394.9197839   3.934   3.902   2.620  55.340
        Known (#6)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     1365.2    
 decide> The unconnected minima in the chain and their distances are:
     5        9.46     4     3        6.06    10    10        6.66     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0674 Dev= 0.03% S= 9.51 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.84

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     873 steps. Energy=    -396.3870891       time=       2.03
 Minus side of path:                     924 steps. Energy=    -397.3729873       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.3870891 0.40096E-01     -396.3469929  1.0260         -397.3729873   9.785   9.463   6.371  22.760
        Known (#4)                                              Known (#5)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0281 Dev= 0.01% S= 6.07 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.74

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     941 steps. Energy=    -394.9197839       time=       2.17
 Minus side of path:                     902 steps. Energy=    -394.8263176       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.9197839 0.14058         -394.7792057 0.47112E-01     -394.8263176   6.185   6.057   2.381  60.893
        Known (#10)                                             Known (#3)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1930 Dev= 3.56% S= 7.27 time= 0.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  12.55
 isnewts> transition state is the same as number        5 energy=     -394.7955497012
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     948 steps. Energy=    -394.7990352       time=       2.19
 Minus side of path:                     964 steps. Energy=    -394.9197839       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7990352 0.34855E-02     -394.7955497 0.12423         -394.9197839   3.934   3.902   2.621  55.333
        Known (#6)                                              Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     440.93    
 decide> The unconnected minima in the chain and their distances are:
     6        6.04     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 6_F using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 455 RMS= 0.2552 Dev= 1.89% S= 8.35 time= 8.09
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=  11.89

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     892 steps. Energy=    -394.4970001       time=       2.08
 Minus side of path:                    1046 steps. Energy=    -386.4609524       time=       2.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4970001  10.550         -383.9470460  2.5139         -386.4609524   9.865   8.534  16.659   8.704
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     591.29    
 decide> The unconnected minima in the chain and their distances are:
    10        6.66     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 10_F using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      177.8970085    
 Double-ended search iterations= 525 RMS= 0.6835 Dev= 2.53% S= 7.49 time= 10.75
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=   9.85
 isnewts> transition state is the same as number        9 energy=     -383.9470460019
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     886 steps. Energy=    -394.4970001       time=       2.05
 Minus side of path:                    1042 steps. Energy=    -386.4609524       time=       2.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4970001  10.550         -383.9470460  2.5139         -386.4609524   9.865   8.534  16.627   8.721
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     661.40    
 decide> The unconnected minima in the chain and their distances are:
     6        6.04     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      81.49666933    
 Double-ended search iterations= 805 RMS= 0.4624 Dev= 3.00% S= 7.78 time= 25.34
 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=  19.54
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     886.94    
 decide> The unconnected minima in the chain and their distances are:
    10        6.66     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 10_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      99.05971092    
 Double-ended search iterations= 805 RMS= 0.5781 Dev= 4.89% S= 9.74 time= 25.23
 Following    2 images are candidates for TS:    2   11  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):        208
 DNEB run yielded 2 true transition state(s) time=  23.82

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     960 steps. Energy=    -394.9197839       time=       2.23
 Minus side of path:                     937 steps. Energy=    -383.6532076       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.9197839  11.609         -383.3103390 0.34287         -383.6532076   7.083   6.662   4.562  31.784
        Known (#10)                                             Known (#1)

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     915 steps. Energy=    -394.4421199       time=       2.08
 Minus side of path:                     944 steps. Energy=    -394.8671847       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4421199 0.65277         -393.7893502  1.0778         -394.8671847  22.161  21.431   5.992  24.199
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -383.6532076 0.34287        -383.3103390  11.609        -394.9197839   7.083   6.662   4.562  31.784
   7     -394.9197839 0.14058        -394.7792057 0.47112E-01    -394.8263176   6.185   6.057   2.381  60.893
   1     -394.8263176 0.48303        -394.3432917  2.0438        -396.3870891  29.312  27.116   3.513  41.275
   6     -396.3870891 0.40096E-01    -396.3469929  1.0260        -397.3729873   9.785   9.463   6.371  22.760
   2     -397.3729873  1.7362        -395.6368232  7.9063        -403.5431088  36.084  33.701   2.116  68.535

 Number of TS in the path       =      5
 Number of cycles               =      8

 Elapsed time=                               267.16
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             98871 time=         134.61 %= 50.4
 OPTIM> # of energy+gradient+Hessian calls=      1416 time=           6.68 %=  2.5
