
 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)@comp22.ch.
                 Created on  5/28/12 at 13: 4:55 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=    -379.5013770     RMS force=    0.9305824270E-06
 OPTIM> Final energy  =    -388.3561027     RMS force=    0.9821302649E-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=    0.25434E+06
 decide> The unconnected minima in the chain and their distances are:
     2       63.36     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 2_F using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      697.3792467    
 Double-ended search iterations= 816 RMS= 1.0918 Dev= 0.15% S= 64.66 time= 18.30
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.47

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     990 steps. Energy=    -385.0473946       time=       2.50
 Minus side of path:                    1009 steps. Energy=    -385.8079668       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0473946  1.1700         -383.8773852  1.9306         -385.8079668   8.366   7.310   2.994  48.424
        *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=    0.15335E+06
 decide> The unconnected minima in the chain and their distances are:
     2       53.30     3     4       12.45     1 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 3_U using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1678.326308    
 Double-ended search iterations= 785 RMS= 1.0225 Dev= 0.06% S= 53.72 time= 13.82
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        160
 DNEB run yielded 1 true transition state(s) time=  13.29

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1681 steps. Energy=    -387.8615748       time=       6.32
 Minus side of path:                    1151 steps. Energy=    -380.2155834       time=       4.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8615748  8.6110         -379.2505819 0.96500         -380.2155834  67.945  64.053   1.764  82.185
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 0.3867 Dev= 0.65% S= 12.72 time= 0.35
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.25
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     35550.    
 decide> The unconnected minima in the chain and their distances are:
     2        8.40     5     6       32.70     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0504 Dev= 0.03% S= 8.40 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.41

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     970 steps. Energy=    -388.3561027       time=       2.49
 Minus side of path:                     989 steps. Energy=    -387.8615748       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3561027 0.67420         -387.6819043 0.17967         -387.8615748   8.436   8.397   2.071  70.002
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 6_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 315 RMS= 0.3363 Dev= 0.54% S= 33.00 time= 3.17
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.20

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     999 steps. Energy=    -379.7128734       time=       2.39
 Minus side of path:                    1025 steps. Energy=    -380.1934631       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.7128734  2.0834         -377.6294833  2.5640         -380.1934631  12.004  10.013   5.792  25.036
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     18227.    
 decide> The unconnected minima in the chain and their distances are:
     6       26.09     7     7        7.82     1 
 

 tryconnect> 245-iteration DNEB run for minima 6_F and 7_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 245 RMS= 0.1084 Dev= 0.40% S= 26.36 time= 1.95
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.99
 isnewts> transition state is the same as number        4 energy=     -377.6294833373
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1012 steps. Energy=    -379.7128734       time=       2.19
 Minus side of path:                    1012 steps. Energy=    -380.1934631       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.7128734  2.0834         -377.6294833  2.5640         -380.1934631  12.005  10.015   5.771  25.123
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.1070 Dev= 0.17% S= 7.84 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.91

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1013 steps. Energy=    -379.7128734       time=       3.67
 Minus side of path:                    1019 steps. Energy=    -379.5013770       time=       3.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.7128734 0.54391         -379.1689612 0.33242         -379.5013770   7.877   7.820   1.726  84.033
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     24381.    
 decide> The unconnected minima in the chain and their distances are:
     6       29.00     8 
 

 tryconnect> 280-iteration DNEB run for minima 6_F and 8_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 280 RMS= 0.0453 Dev= 0.42% S= 29.18 time= 2.53
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   6.90

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1013 steps. Energy=    -380.1934631       time=       2.32
 Minus side of path:                    1046 steps. Energy=    -380.2155834       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1934631 0.40362         -379.7898383 0.42575         -380.2155834  31.387  29.159   1.945  74.534
        Known (#8)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -379.5013770 0.33242        -379.1689612 0.54391        -379.7128734   7.877   7.820   1.726  84.033
   4     -379.7128734  2.0834        -377.6294833  2.5640        -380.1934631  12.004  10.013   5.792  25.036
   7     -380.1934631 0.40362        -379.7898383 0.42575        -380.2155834  31.387  29.159   1.945  74.534
   2     -380.2155834 0.96500        -379.2505819  8.6110        -387.8615748  67.945  64.053   1.764  82.185
   3     -387.8615748 0.17967        -387.6819043 0.67420        -388.3561027   8.436   8.397   2.071  70.002

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

 Elapsed time=                               146.28
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             59022 time=          65.51 %= 44.8
 OPTIM> # of energy+gradient+Hessian calls=       598 time=           2.80 %=  1.9
