
 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> Constraint potential parameters read from file congeom.dat
 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)@comp32.ch.
                 Created on  5/28/12 at 10:37:25 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   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=    -408.9185749     RMS force=    0.7616674269E-06
 OPTIM> Final energy  =    -404.6092680     RMS force=    0.9334332264E-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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      25.88799207    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     17322.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.85     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    118 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    143 steps, energy/image=    -362.2814267     RMS=4.553185561     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   30.56     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 315 RMS= 0.0756 Dev= 1.38% S= 29.58 time= 4.32
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   4.91

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     927 steps. Energy=    -406.1443607       time=       2.20
 Minus side of path:                     923 steps. Energy=    -405.9813956       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -406.1443607  1.5025         -404.6418190  1.3396         -405.9813956   7.592   6.662  14.684   9.875
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    40   44 from     0.74166E-03 to     0.76189E-03 ref=     1.3809    
 checkperc> Increasing con cutoff atoms    15   19 from     0.44352E-02 to     0.44553E-02 ref=     1.3793    
 checkperc> Increasing con cutoff atoms    58   59 from     0.10143E-01 to     0.10416E-01 ref=     2.1536    
 checkperc> Increasing con cutoff atoms   116  130 from     0.99179E-01 to     0.13208     ref=     2.5363    
 checkperc> Increasing con cutoff atoms   132  134 from     0.45273E-02 to     0.45461E-02 ref=     1.4567    
 checkperc> Increasing con cutoff atoms   139  140 from     0.10584E-01 to     0.11367E-01 ref=     1.0474    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     22474.    
 decide> The unconnected minima in the chain and their distances are:
     2        6.66     4     4       28.07     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   133
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -397.7311503     RMS=.5929594411     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   9.060     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3313 Dev= 2.05% S= 7.18 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.34

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     893 steps. Energy=    -404.6092680       time=       2.40
 Minus side of path:                     922 steps. Energy=    -406.1443607       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -404.6092680  2.9696         -401.6396965  4.5047         -406.1443607   6.811   6.381   5.840  24.827
        Known (#2)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    149 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    174 steps, energy/image=    -390.8616192     RMS=.9756191049     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   32.78     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 315 RMS= 0.0664 Dev= 0.90% S= 31.17 time= 4.15
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   3.98

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     875 steps. Energy=    -408.6993926       time=       2.08
 Minus side of path:                    1002 steps. Energy=    -408.9185749       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -408.6993926  2.6039         -406.0955015  2.8231         -408.9185749  21.349  15.683   2.811  51.586
        *NEW* (Placed in 5)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    17   20 from     0.16301E-02 to     0.16760E-02 ref=     1.3377    
 checkperc> Increasing con cutoff atoms    21   22 from     0.27715E-01 to     0.27854E-01 ref=     2.6996    
 checkperc> Increasing con cutoff atoms    30   33 from     0.13861E-02 to     0.14486E-02 ref=     1.5223    
 checkperc> Increasing con cutoff atoms    56   58 from     0.18229E-01 to     0.19464E-01 ref=     2.3865    
 checkperc> Increasing con cutoff atoms   116  130 from     0.13208     to     0.17956     ref=     2.5363    
 checkperc> Increasing con cutoff atoms   130  134 from     0.30207E-01 to     0.32930E-01 ref=     2.4656    
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     6246.8    
 decide> The unconnected minima in the chain and their distances are:
     2       18.40     5 
 

 tryconnect> Interpolation for minima 2_F and 5_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    126 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    151 steps, energy/image=    -235.9927289     RMS=22.90477386     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   25.18     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 245 RMS= 0.1747 Dev= 1.01% S= 20.60 time= 2.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.32

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     855 steps. Energy=    -405.7452836       time=       1.96
 Minus side of path:                     867 steps. Energy=    -408.6993926       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -405.7452836 0.63285         -405.1124313  3.5870         -408.6993926  11.323  10.045   2.883  50.299
        *NEW* (Placed in 6)                                     Known (#5)
 checkperc> Increasing con cutoff atoms    30   33 from     0.14486E-02 to     0.16372E-02 ref=     1.5223    
 checkperc> Increasing con cutoff atoms    38   51 from     0.21071E-01 to     0.24389E-01 ref=     2.4176    
 checkperc> Increasing con cutoff atoms    54   56 from     0.70431E-01 to     0.95412E-01 ref=     2.5937    
 checkperc> Increasing con cutoff atoms    54   62 from     0.41196E-01 to     0.49296E-01 ref=     2.4353    
 checkperc> Increasing con cutoff atoms    56   57 from     0.53752E-02 to     0.60302E-02 ref=     1.5242    
 checkperc> Increasing con cutoff atoms    85   88 from     0.11354E-01 to     0.11615E-01 ref=     1.0479    
 checkperc> Increasing con cutoff atoms   101  102 from     0.37701E-01 to     0.41035E-01 ref=     2.6919    
 checkperc> Increasing con cutoff atoms   101  103 from     0.44267E-01 to     0.45236E-01 ref=     4.7041    
 checkperc> Increasing con cutoff atoms   101  104 from     0.45594E-01 to     0.50520E-01 ref=     4.0296    
 checkperc> Increasing con cutoff atoms   130  132 from     0.52548E-02 to     0.52746E-02 ref=     1.3344    
 checkperc> Increasing con cutoff atoms   136  137 from     0.84534E-02 to     0.86187E-02 ref=     1.5251    
 checkperc> Increasing con cutoff atoms   136  138 from     0.77433E-01 to     0.79723E-01 ref=     2.5162    
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1775.0    
 decide> The unconnected minima in the chain and their distances are:
     2       12.10     6 
 

 tryconnect> Interpolation for minima 2_F and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    98
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -340.7869728     RMS=27.90171402     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   19.61     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 1.0306 Dev= 0.15% S= 12.23 time= 1.27
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.35

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     860 steps. Energy=    -405.7452836       time=       1.97
 Minus side of path:                     889 steps. Energy=    -404.6092680       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -405.7452836  2.2251         -403.5202078  1.0891         -404.6092680  12.820  12.097   2.667  54.373
        Known (#6)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -408.9185749  2.8231        -406.0955015  2.6039        -408.6993926  21.349  15.683   2.811  51.586
   4     -408.6993926  3.5870        -405.1124313 0.63285        -405.7452836  11.323  10.045   2.883  50.299
   5     -405.7452836  2.2251        -403.5202078  1.0891        -404.6092680  12.820  12.097   2.667  54.373

 Number of TS in the path       =      3
 Number of cycles               =      4

 Elapsed time=                                55.99
 OPTIM> # of energy calls=                         10 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             22353 time=          31.56 %= 56.4
 OPTIM> # of energy+gradient+Hessian calls=       176 time=           0.76 %=  1.4
