
 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)@comp31.ch.
                 Created on  5/28/12 at 10:31:50 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=    -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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      65.07547549    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.25512E+06
 decide> The unconnected minima in the chain and their distances are:
     2       63.36     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=     5
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    817 fraction=    0.990000 images=     6 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    842 steps, energy/image=    -174.5046380     RMS=16.86936709     images=   7
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   64.95     Attempts, images and iterations=     0    19   665
 lbfgs> Final DNEB force constant     0.4032823407E-01
 Double-ended search iterations= 665 RMS= 0.0250 Dev= 3.64% S= 76.02 time= 14.89
 Following    3 images are candidates for TS:    1    4   10  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         63
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        156
 Converged to TS (number of iterations):         95
 DNEB run yielded 3 true transition state(s) time=  26.01

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1038 steps. Energy=    -381.5005310       time=       4.19
 Minus side of path:                    1013 steps. Energy=    -379.5013770       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.5005310  2.3634         -379.1371665 0.36421         -379.5013770  22.622  22.357   2.495  58.115
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1024 steps. Energy=    -379.7549175       time=       3.45
 Minus side of path:                    1029 steps. Energy=    -379.7128734       time=       3.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.7549175 0.25922         -379.4956946 0.21718         -379.7128734  17.747  17.337   2.510  57.764
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    67   70 from     0.89094E-02 to     0.93418E-02 ref=     3.0792    
 checkperc> Increasing con cutoff atoms    69   70 from     0.11625E-01 to     0.11765E-01 ref=     1.7344    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1692 steps. Energy=    -387.8615748       time=       7.94
 Minus side of path:                    1159 steps. Energy=    -380.2155834       time=       4.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8615748  8.6110         -379.2505819 0.96500         -380.2155834  67.950  64.053   1.762  82.287
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     15104.    
 decide> The unconnected minima in the chain and their distances are:
     2        8.40     6     7       24.37     3 
 

 tryconnect> Interpolation for minima 2_F and 6_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=   125
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     21 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     46 steps, energy/image=    -383.8943457     RMS=.1218666940     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   13.15     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.0903 Dev= 0.50% S= 8.41 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.59

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     958 steps. Energy=    -388.3561027       time=       2.39
 Minus side of path:                     966 steps. Energy=    -387.8615748       time=       2.15

         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  70.006
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 3_S and 7_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=    17
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    191 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    216 steps, energy/image=    -366.7481802     RMS=1.416128454     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   31.07     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 315 RMS= 0.1013 Dev= 0.70% S= 25.69 time= 3.17
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   7.02

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1015 steps. Energy=    -381.7644736       time=       4.54
 Minus side of path:                    1041 steps. Energy=    -380.2155834       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.7644736  2.4603         -379.3041634 0.91142         -380.2155834  14.441  13.904   2.915  49.738
        *NEW* (Placed in 8)                                     Known (#7)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     6464.2    
 decide> The unconnected minima in the chain and their distances are:
     8       18.61     3 
 

 tryconnect> Interpolation for minima 3_S and 8_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=    46
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    134 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    159 steps, energy/image=    -329.2387748     RMS=20.95497984     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   23.83     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 245 RMS= 0.1288 Dev= 0.69% S= 19.12 time= 1.91
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.09

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1044 steps. Energy=    -381.7644736       time=       3.75
 Minus side of path:                    1165 steps. Energy=    -386.0055417       time=       4.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.7644736  2.2047         -379.5597532  6.4458         -386.0055417  18.117  16.332   7.887  18.386
        Known (#8)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    80   82 from     0.85779E-01 to     0.96008E-01 ref=     2.6018    
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7839.8    
 decide> The unconnected minima in the chain and their distances are:
     9       19.85     3 
 

 tryconnect> Interpolation for minima 3_S and 9_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=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     90 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    115 steps, energy/image=    -375.8886391     RMS=.3613606326     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      3     9 dist=   23.89     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 245 RMS= 0.1203 Dev= 1.09% S= 20.74 time= 1.97
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.97

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1165 steps. Energy=    -386.0055417       time=       3.15
 Minus side of path:                    1034 steps. Energy=    -381.5005310       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0055417  4.9567         -381.0487972 0.45173         -381.5005310  23.338  19.926   2.513  57.692
        Known (#9)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -379.5013770 0.36421        -379.1371665  2.3634        -381.5005310  22.622  22.357   2.495  58.115
   7     -381.5005310 0.45173        -381.0487972  4.9567        -386.0055417  23.338  19.926   2.513  57.692
   6     -386.0055417  6.4458        -379.5597532  2.2047        -381.7644736  18.117  16.332   7.887  18.386
   5     -381.7644736  2.4603        -379.3041634 0.91142        -380.2155834  14.441  13.904   2.915  49.738
   3     -380.2155834 0.96500        -379.2505819  8.6110        -387.8615748  67.950  64.053   1.762  82.287
   4     -387.8615748 0.17967        -387.6819043 0.67420        -388.3561027   8.436   8.397   2.071  70.006

 Number of TS in the path       =      6
 Number of cycles               =      4

 Elapsed time=                               122.36
 OPTIM> # of energy calls=                         10 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             42573 time=          47.74 %= 39.0
 OPTIM> # of energy+gradient+Hessian calls=       427 time=           1.77 %=  1.4
