
 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 12:49: 7 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=    -385.3808385     RMS force=    0.8077090704E-06
 OPTIM> Final energy  =    -392.4539340     RMS force=    0.8817160462E-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=    0.12862E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.48     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 525 RMS= 0.0849 Dev= 4.63% S= 62.37 time= 9.98
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):         45
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  21.47

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     997 steps. Energy=    -388.3767832       time=       2.76
 Minus side of path:                    1486 steps. Energy=    -388.3045010       time=       6.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3767832  3.1517         -385.2251051  3.0794         -388.3045010  32.719  28.137   3.606  40.215
        *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=     26074.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.91     4     3       25.68     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2340 Dev= 0.85% S= 22.31 time= 1.77
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.68

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1004 steps. Energy=    -388.3045010       time=       3.70
 Minus side of path:                     974 steps. Energy=    -387.5217826       time=       2.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3045010  2.5822         -385.7223200  1.7995         -387.5217826  10.696   9.949   4.384  33.072
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 3_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2578 Dev= 1.18% S= 27.30 time= 2.07
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.91

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1021 steps. Energy=    -385.5138985       time=       3.85
 Minus side of path:                    1661 steps. Energy=    -388.6037785       time=      10.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5138985  1.7831         -383.7308206  4.8730         -388.6037785  36.007  26.992   2.077  69.800
        *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      6 steps with      3 missing connections, weight=     4619.8    
 decide> The unconnected minima in the chain and their distances are:
     2       16.58     5     3        2.86     7     6        3.29     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2745 Dev= 0.32% S= 17.00 time= 0.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   6.69

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     964 steps. Energy=    -388.2123675       time=       2.27
 Minus side of path:                     926 steps. Energy=    -388.2620017       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2123675 0.94261E-01     -388.1181067 0.14389         -388.2620017   7.703   7.472  12.353  11.739
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0334 Dev= 0.06% S= 2.88 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.83

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1007 steps. Energy=    -388.6037785       time=       2.29
 Minus side of path:                     975 steps. Energy=    -388.3767832       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6037785 0.25861         -388.3451726 0.31611E-01     -388.3767832   2.947   2.865   4.082  35.525
        Known (#7)                                              Known (#3)
 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      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0355 Dev= 0.16% S= 3.31 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.09

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     987 steps. Energy=    -385.3808385       time=       2.15
 Minus side of path:                    1009 steps. Energy=    -385.5138985       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3808385 0.49348E-01     -385.3314907 0.18241         -385.5138985   3.329   3.293  11.041  13.133
        Known (#1)                                              Known (#6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     4430.6    
 decide> The unconnected minima in the chain and their distances are:
     2       14.24     8     9       11.55     5 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1134 Dev= 0.72% S= 14.57 time= 0.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.56

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1049 steps. Energy=    -392.4539340       time=       2.70
 Minus side of path:                     962 steps. Energy=    -388.2123675       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4539340  4.3070         -388.1469553 0.65412E-01     -388.2123675  16.731  14.243   2.013  72.015
        Known (#2)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 5_S and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.1542 Dev= 0.27% S= 11.60 time= 0.44
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.96

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     986 steps. Energy=    -387.4425852       time=       2.35
 Minus side of path:                    1019 steps. Energy=    -388.2955437       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4425852 0.58433E-01     -387.3841522 0.91139         -388.2955437  11.297  10.619   1.510  96.055
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     106.25    
 decide> The unconnected minima in the chain and their distances are:
     9        3.40    11    10        4.06     5 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0351 Dev= 0.14% S= 3.41 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.76

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     965 steps. Energy=    -388.2620017       time=       2.38
 Minus side of path:                     954 steps. Energy=    -388.2955437       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2620017 0.70859E-01     -388.1911424 0.10440         -388.2955437   3.468   3.400   7.437  19.498
        Known (#9)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0241 Dev= 0.04% S= 4.06 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.31

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     949 steps. Energy=    -387.4425852       time=       2.17
 Minus side of path:                     951 steps. Energy=    -387.4812360       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4425852 0.15225E-01     -387.4273597 0.53876E-01     -387.4812360   3.959   3.945   5.857  24.755
        Known (#10)                                             *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1.3464    
 decide> The unconnected minima in the chain and their distances are:
    12        1.10     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0109 Dev= 0.41% S= 1.11 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     982 steps. Energy=    -387.4812360       time=       2.33
 Minus side of path:                     985 steps. Energy=    -387.5217826       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4812360 0.26198E-02     -387.4786162 0.43166E-01     -387.5217826   1.113   1.104   3.694  39.255
        Known (#12)                                             Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -385.3808385 0.49348E-01    -385.3314907 0.18241        -385.5138985   3.329   3.293  11.041  13.133
   3     -385.5138985  1.7831        -383.7308206  4.8730        -388.6037785  36.007  26.992   2.077  69.800
   5     -388.6037785 0.25861        -388.3451726 0.31611E-01    -388.3767832   2.947   2.865   4.082  35.525
   1     -388.3767832  3.1517        -385.2251051  3.0794        -388.3045010  32.719  28.137   3.606  40.215
   2     -388.3045010  2.5822        -385.7223200  1.7995        -387.5217826  10.696   9.949   4.384  33.072
  11     -387.5217826 0.43166E-01    -387.4786162 0.26198E-02    -387.4812360   1.113   1.104   3.694  39.255
  10     -387.4812360 0.53876E-01    -387.4273597 0.15225E-01    -387.4425852   3.959   3.945   5.857  24.755
   8     -387.4425852 0.58433E-01    -387.3841522 0.91139        -388.2955437  11.297  10.619   1.510  96.055
   9     -388.2955437 0.10440        -388.1911424 0.70859E-01    -388.2620017   3.468   3.400   7.437  19.498
   4     -388.2620017 0.14389        -388.1181067 0.94261E-01    -388.2123675   7.703   7.472  12.353  11.739
   7     -388.2123675 0.65412E-01    -388.1469553  4.3070        -392.4539340  16.731  14.243   2.013  72.015

 Number of TS in the path       =     11
 Number of cycles               =      6

 Elapsed time=                               146.32
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             48407 time=          61.24 %= 41.9
 OPTIM> # of energy+gradient+Hessian calls=       601 time=           2.41 %=  1.6
