
 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 10:37:31 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=    -389.7161039     RMS force=    0.9875096042E-06
 OPTIM> Final energy  =    -387.5253268     RMS force=    0.8455336978E-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      14.19490468    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2652.7    
 decide> The unconnected minima in the chain and their distances are:
     2       13.83     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=   121
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -382.4653014     RMS=.4755578774     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   16.25     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1779 Dev= 0.66% S= 14.69 time= 0.71
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.20

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     976 steps. Energy=    -387.8617245       time=       2.58
 Minus side of path:                     983 steps. Energy=    -387.5253268       time=       2.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8617245 0.78468         -387.0770463 0.44828         -387.5253268   3.638   3.415  12.327  11.763
        *NEW* (Placed in 3)                                     Known (#2)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2617.8    
 decide> The unconnected minima in the chain and their distances are:
     3       13.77     1 
 

 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=   120
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -382.7488036     RMS=.2404501829     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   15.77     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4275 Dev= 0.45% S= 14.56 time= 0.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.32

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     970 steps. Energy=    -387.4371061       time=       2.29
 Minus side of path:                     948 steps. Energy=    -389.2861684       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4371061  1.7796         -385.6574697  3.6287         -389.2861684   9.976   8.995  27.329   5.306
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     725.66    
 decide> The unconnected minima in the chain and their distances are:
     3        5.36     4     5        8.29     1 
 

 tryconnect> Interpolation for minima 3_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=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -382.5301663     RMS=1.487010710     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   14.15     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      32.25099944    
 Double-ended search iterations= 140 RMS= 0.7096 Dev= 4.78% S= 5.56 time= 0.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.21

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     972 steps. Energy=    -389.2861684       time=       2.53
 Minus side of path:                     964 steps. Energy=    -390.0071144       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2861684 0.26073         -389.0254427 0.98167         -390.0071144   8.021   7.844   1.911  75.873
        Known (#5)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 5_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=   122
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -382.0157275     RMS=5.542742337     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   14.80     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.0464 Dev= 0.75% S= 8.31 time= 0.70
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.05

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     930 steps. Energy=    -389.7161039       time=       2.22
 Minus side of path:                     969 steps. Energy=    -389.2861684       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.7161039 0.65452         -389.0615859 0.22458         -389.2861684   8.319   8.291   2.035  71.253
        Known (#1)                                              Known (#5)
 Unconnected minimum 5 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=     236.80    
 decide> The unconnected minima in the chain and their distances are:
     2        6.18     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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -371.4843019     RMS=13.12627875     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   14.95     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 140 RMS= 0.7223 Dev= 4.36% S= 6.73 time= 0.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   5.69

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     968 steps. Energy=    -387.8617245       time=       2.29
 Minus side of path:                     958 steps. Energy=    -388.3774993       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8617245 0.16890         -387.6928243 0.68468         -388.3774993   8.095   8.060   2.010  72.133
        Known (#3)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     308.07    
 decide> The unconnected minima in the chain and their distances are:
     3        5.36     4 
 

 tryconnect> Interpolation for minima 3_F and 4_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -383.9601509     RMS=.1096657314     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   10.60     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 805 RMS= 0.0756 Dev= 4.33% S= 6.58 time= 22.76
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.54
 isnewts> transition state is the same as number        3 energy=     -389.0254426725
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     961 steps. Energy=    -389.2861684       time=       2.11
 Minus side of path:                     970 steps. Energy=    -390.0071144       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2861684 0.26073         -389.0254427 0.98167         -390.0071144   8.021   7.844   1.911  75.874
        Known (#5)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     473.61    
 decide> The unconnected minima in the chain and their distances are:
     2        6.18     4 
 

 tryconnect> Interpolation for minima 2_F and 4_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -382.4665688     RMS=2.011485146     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   17.96     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 805 RMS= 0.1062 Dev= 4.13% S= 7.92 time= 22.75
 Following    2 images are candidates for TS:    7   16  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         26
 DNEB run yielded 2 true transition state(s) time=   6.44
 isnewts> transition state is the same as number        1 energy=     -387.0770462533
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     990 steps. Energy=    -387.8617245       time=       2.21
 Minus side of path:                     976 steps. Energy=    -387.5253268       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8617245 0.78468         -387.0770463 0.44828         -387.5253268   3.638   3.415  12.327  11.763
        Known (#3)                                              Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     996 steps. Energy=    -389.2861684       time=       2.24
 Minus side of path:                     959 steps. Energy=    -387.8617245       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2861684  5.1069         -384.1792400  3.6825         -387.8617245  14.665  13.341  21.217   6.834
        Known (#5)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -389.7161039 0.65452        -389.0615859 0.22458        -389.2861684   8.319   8.291   2.035  71.253
   8     -389.2861684  5.1069        -384.1792400  3.6825        -387.8617245  14.665  13.341  21.217   6.834
   1     -387.8617245 0.78468        -387.0770463 0.44828        -387.5253268   3.638   3.415  12.327  11.763

 Number of TS in the path       =      3
 Number of cycles               =      6

 Elapsed time=                               121.18
 OPTIM> # of energy calls=                         14 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             64523 time=          76.49 %= 63.1
 OPTIM> # of energy+gradient+Hessian calls=       275 time=           1.03 %=  0.8
