
 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)@comp29.ch.
                 Created on  5/28/12 at 12:49:20 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=    -388.3575902     RMS force=    0.9042067956E-06
 OPTIM> Final energy  =    -383.0206471     RMS force=    0.9368276356E-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=     46586.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.98     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 350 RMS= 1.2257 Dev= 4.03% S= 42.60 time= 4.16
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.86

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1336 steps. Energy=    -380.3476922       time=       6.71
 Minus side of path:                    1172 steps. Energy=    -385.7707842       time=       5.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3476922  2.9525         -377.3951850  8.3756         -385.7707842  53.127  48.316   2.226  65.131
        *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=     48441.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.82     3     4       25.32     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 3_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 315 RMS= 0.0702 Dev= 2.15% S= 36.02 time= 3.32
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.86

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     997 steps. Energy=    -383.0471519       time=       2.73
 Minus side of path:                    2609 steps. Energy=    -391.6476196       time=      23.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0471519  2.6347         -380.4124077  11.235         -391.6476196  65.888  59.539   2.437  59.488
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 4_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 245 RMS= 0.2033 Dev= 0.97% S= 29.45 time= 2.17
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        174
 DNEB run yielded 1 true transition state(s) time=  17.08

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     994 steps. Energy=    -384.9060936       time=       2.72
 Minus side of path:                     976 steps. Energy=    -380.7388602       time=       2.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9060936  4.6323         -380.2737939 0.46507         -380.7388602  12.971  12.684   2.685  54.010
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     45485.    
 decide> The unconnected minima in the chain and their distances are:
     2        0.87     5     5       35.70     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0090 Dev= 0.81% S= 0.88 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.38

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     963 steps. Energy=    -383.0206471       time=       2.35
 Minus side of path:                     972 steps. Energy=    -383.0471519       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0206471 0.22140E-01     -382.9985073 0.48645E-01     -383.0471519   0.884   0.873  30.759   4.714
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 5_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 350 RMS= 0.1331 Dev= 0.81% S= 49.70 time= 4.30
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         82
 Converged to TS (number of iterations):         53
 DNEB run yielded 2 true transition state(s) time=  12.28

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1046 steps. Energy=    -384.1502218       time=       3.38
 Minus side of path:                    1070 steps. Energy=    -388.3575902       time=       3.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1502218  2.4106         -381.7395942  6.6180         -388.3575902  48.166  39.176   3.958  36.634
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1024 steps. Energy=    -383.0206471       time=       3.37
 Minus side of path:                    1032 steps. Energy=    -384.1502218       time=       3.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0206471  3.3431         -379.6775295  4.4727         -384.1502218  22.224  10.635  17.204   8.428
        Known (#2)                                              Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -388.3575902  6.6180        -381.7395942  2.4106        -384.1502218  48.166  39.176   3.958  36.634
   6     -384.1502218  4.4727        -379.6775295  3.3431        -383.0206471  22.224  10.635  17.204   8.428

 Number of TS in the path       =      2
 Number of cycles               =      3

 Elapsed time=                               122.19
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             32531 time=          39.11 %= 32.0
 OPTIM> # of energy+gradient+Hessian calls=       439 time=           2.06 %=  1.7
