
 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)@comp30.ch.
                 Created on  5/28/12 at 10:34:28 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=    -392.0442402     RMS force=    0.9657448806E-06
 OPTIM> Final energy  =    -394.5236511     RMS force=    0.9926872074E-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      32.79198564    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     25651.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.46     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=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   101
 intlbfgs> Backtracking      2 steps, current active atoms=   120
 intlbfgs> Backtracking      3 steps, current active atoms=   121
 intlbfgs> switch on true potential at step   1096 fraction=    0.990000 images=     4 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1121 steps, energy/image=    -371.6904329     RMS=1.151094588     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   39.67     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 385 RMS= 0.0449 Dev= 2.83% S= 42.26 time= 5.82
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  10.46

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     957 steps. Energy=    -390.9783405       time=       2.84
 Minus side of path:                     939 steps. Energy=    -390.9783405       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9783405  2.6061         -388.3722049  2.6061         -390.9783405   9.199   3.049  72.415   2.002
        *NEW* (Placed in 3)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    82   84 from     0.77921E-01 to     0.77927E-01 ref=     2.5505    
 checkperc> Increasing con cutoff atoms   132  134 from     0.45273E-02 to     0.53664E-02 ref=     1.4567    
 checkperc> Increasing con cutoff atoms   132  144 from     0.12880     to     0.66099     ref=     2.8758    
 checkperc> Increasing con cutoff atoms   132  145 from     0.11879     to     0.59253     ref=     3.4928    
 checkperc> Increasing con cutoff atoms   134  143 from     0.41619E-02 to     0.92345E-02 ref=     1.5292    
 checkperc> Increasing con cutoff atoms   134  144 from     0.11372E-01 to     0.28717E-01 ref=     2.3889    
 checkperc> Increasing con cutoff atoms   135  143 from     0.33423E-01 to     0.56788E-01 ref=     2.5262    
 checkperc> Increasing con cutoff atoms   144  145 from     0.69779E-02 to     0.77468E-02 ref=     2.1630    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     28419.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.72     3     3       25.51     1 
 

 tryconnect> Interpolation for minima 2_F and 3_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=   121
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    129 fraction=    0.990000 images=     4 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    154 steps, energy/image=    -383.7641225     RMS=.5037038864     images=   5
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   29.00     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 280 RMS= 0.3029 Dev= 1.76% S= 26.35 time= 3.22
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.22

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1109 steps. Energy=    -394.5236511       time=       3.18
 Minus side of path:                     918 steps. Energy=    -390.9783405       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5236511  5.3899         -389.1337985  1.8445         -390.9783405  26.867  22.905  15.429   9.398
        Known (#2)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_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=    80
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    143 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    168 steps, energy/image=    -177.2586288     RMS=30.10897439     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   34.18     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 350 RMS= 0.1769 Dev= 1.79% S= 31.11 time= 4.88
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.18

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     958 steps. Energy=    -392.0442402       time=       3.03
 Minus side of path:                     956 steps. Energy=    -391.3285614       time=       3.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0442402  2.8865         -389.1577391  2.1708         -391.3285614   6.910   6.102  22.593   6.418
        Known (#1)                                              *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    74   75 from     0.19945E-01 to     0.19955E-01 ref=     2.1076    
 checkperc> Increasing con cutoff atoms    82   84 from     0.77927E-01 to     0.77937E-01 ref=     2.5505    
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     13916.    
 decide> The unconnected minima in the chain and their distances are:
     3       24.03     4 
 

 tryconnect> Interpolation for minima 3_F and 4_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    157 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    182 steps, energy/image=    -377.2268493     RMS=3.540919785     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   31.74     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 315 RMS= 0.1739 Dev= 3.06% S= 29.54 time= 4.03
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  11.32

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1217 steps. Energy=    -394.8844981       time=       4.79
 Minus side of path:                    1049 steps. Energy=    -391.3285614       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.8844981  9.1543         -385.7302066  5.5984         -391.3285614  57.355  42.929   4.488  32.306
        *NEW* (Placed in 5)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    13   14 from     0.60814E-02 to     0.88576E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    14   22 from     0.21813E-01 to     0.26962E-01 ref=     4.8960    
 checkperc> Increasing con cutoff atoms    14   24 from     0.35541E-01 to     0.41770E-01 ref=     5.2679    
 checkperc> Increasing con cutoff atoms    15   20 from     0.67267E-02 to     0.70345E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms    17   19 from     0.39323E-02 to     0.39628E-02 ref=     2.1522    
 checkperc> Increasing con cutoff atoms   110  112 from     0.40403E-01 to     0.41200E-01 ref=     1.9692    
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     24560.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.98     4 
 

 tryconnect> Interpolation for minima 2_F and 4_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=    86
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    193 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    218 steps, energy/image=    -376.5992143     RMS=1.467497227     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   38.43     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 385 RMS= 0.1506 Dev= 5.45% S= 41.92 time= 5.87
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         78
 DNEB run yielded 2 true transition state(s) time=  10.48

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1097 steps. Energy=    -393.6981843       time=       3.01
 Minus side of path:                     959 steps. Energy=    -391.1381450       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.6981843  4.3229         -389.3753033  1.7628         -391.1381450  32.273  29.008  12.498  11.602
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    82   84 from     0.77937E-01 to     0.77991E-01 ref=     2.5505    
 checkperc> Increasing con cutoff atoms   117  118 from     0.18686E-01 to     0.19074E-01 ref=     2.1119    
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1036 steps. Energy=    -393.7418268       time=       2.80
 Minus side of path:                     947 steps. Energy=    -391.3285614       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7418268  4.4371         -389.3047492  2.0238         -391.3285614  30.914  28.010  13.937  10.404
        *NEW* (Placed in 8)                                     Known (#4)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     172.97    
 decide> The unconnected minima in the chain and their distances are:
     2        5.57     8 
 

 tryconnect> Interpolation for minima 2_F and 8_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=   139
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     39 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     64 steps, energy/image=    -390.1335046     RMS=.3047880025     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   7.197     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.2341 Dev= 0.66% S= 5.96 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   4.20

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     955 steps. Energy=    -394.5236511       time=       3.13
 Minus side of path:                     923 steps. Energy=    -393.7418268       time=       3.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5236511  2.8612         -391.6624439  2.0794         -393.7418268   6.747   5.570  24.863   5.832
        Known (#2)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -392.0442402  2.8865        -389.1577391  2.1708        -391.3285614   6.910   6.102  22.593   6.418
   6     -391.3285614  2.0238        -389.3047492  4.4371        -393.7418268  30.914  28.010  13.937  10.404
   7     -393.7418268  2.0794        -391.6624439  2.8612        -394.5236511   6.747   5.570  24.863   5.832

 Number of TS in the path       =      3
 Number of cycles               =      5

 Elapsed time=                               116.06
 OPTIM> # of energy calls=                         12 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             39107 time=          52.71 %= 45.4
 OPTIM> # of energy+gradient+Hessian calls=       433 time=           2.12 %=  1.8
