
 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)@comp28.ch.
                 Created on  5/28/12 at 10:32:37 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=    -388.8174209     RMS force=    0.9142892131E-06
 OPTIM> Final energy  =    -385.4791588     RMS force=    0.9033076212E-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      22.36789230    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     11204.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.35     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=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    105 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    130 steps, energy/image=    -304.8935759     RMS=24.46435837     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   27.69     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0855 Dev= 0.68% S= 23.69 time= 2.84
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        115
 DNEB run yielded 1 true transition state(s) time=   8.79

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     935 steps. Energy=    -386.9948355       time=       2.45
 Minus side of path:                    1152 steps. Energy=    -394.6417674       time=       3.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9948355 0.14120         -386.8536333  7.7881         -394.6417674  23.017  21.846   2.384  60.811
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    96   98 from     0.17795E-02 to     0.29572E-02 ref=     1.3736    
 checkperc> Increasing con cutoff atoms    96  103 from     0.76560E-02 to     0.86860E-02 ref=     2.3394    
 checkperc> Increasing con cutoff atoms    96  104 from     0.10312E-01 to     0.10565E-01 ref=     2.7177    
 checkperc> Increasing con cutoff atoms   106  108 from     0.21856E-01 to     0.24041E-01 ref=     3.1074    
 checkperc> Increasing con cutoff atoms   108  109 from     0.24429E-01 to     0.25861E-01 ref=     2.1035    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     22409.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.35     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F 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=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    119 fraction=    0.990000 images=    15 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    144 steps, energy/image=    -80.97619638     RMS=623.9351266     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   34.98     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0528 Dev= 10.37% S= 29.81 time= 23.45
 Following    2 images are candidates for TS:   13   17  
 Converged to TS (number of iterations):        142
 Converged to TS (number of iterations):        119
 DNEB run yielded 2 true transition state(s) time=  21.10
 isnewts> transition state is the same as number        1 energy=     -386.8536333441
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     925 steps. Energy=    -394.6417674       time=       2.87
 Minus side of path:                     941 steps. Energy=    -391.6351044       time=       3.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6417674  4.1434         -390.4984037  1.1367         -391.6351044   7.037   6.200  14.243  10.180
        Known (#4)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    10   13 from     0.34336E-01 to     0.36046E-01 ref=     2.8066    
 checkperc> Increasing con cutoff atoms    93   95 from     0.81601E-01 to     0.83895E-01 ref=     2.6073    
 checkperc> Increasing con cutoff atoms   108  109 from     0.25861E-01 to     0.27448E-01 ref=     2.1035    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     950 steps. Energy=    -386.9948355       time=       3.53
 Minus side of path:                    1300 steps. Energy=    -391.6351044       time=       6.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9948355 0.14120         -386.8536333  4.7815         -391.6351044  23.444  22.034   2.522  57.504
        Known (#3)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     23659.    
 decide> The unconnected minima in the chain and their distances are:
     2       15.99     3     3       26.92     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=    96
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     52 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     77 steps, energy/image=    -377.3739105     RMS=3.911334454     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   20.46     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.2215 Dev= 0.33% S= 16.12 time= 1.75
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   9.19

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1057 steps. Energy=    -385.8162135       time=       3.62
 Minus side of path:                     915 steps. Energy=    -385.3038899       time=       2.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8162135 0.53146         -385.2847545 0.19135E-01     -385.3038899  15.185  14.839   3.352  43.262
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    54   64 from     0.38556E-01 to     0.38822E-01 ref=     3.8077    
 checkperc> Increasing con cutoff atoms    93  105 from     0.70498E-02 to     0.72748E-02 ref=     1.5257    
 checkperc> Increasing con cutoff atoms    95   97 from     0.48366E-02 to     0.49430E-02 ref=     2.1261    
 checkperc> Increasing con cutoff atoms    97  100 from     0.30387E-02 to     0.31993E-02 ref=     1.3368    
 checkperc> Increasing con cutoff atoms    93  105 from     0.72748E-02 to     0.75856E-02 ref=     1.5257    
 checkperc> Increasing con cutoff atoms    94  100 from     0.25010E-01 to     0.27029E-01 ref=     3.6217    
 checkperc> Increasing con cutoff atoms    95   97 from     0.49430E-02 to     0.56275E-02 ref=     2.1261    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=    35
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    112 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    137 steps, energy/image=    -250.7587092     RMS=35.13502046     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   30.98     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0983 Dev= 1.25% S= 29.57 time= 3.70
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=   8.00
 isnewts> transition state is the same as number        1 energy=     -386.8536333442
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     7379.7    
 decide> The unconnected minima in the chain and their distances are:
     2        7.24     7     7       19.11     1 
 

 tryconnect> Interpolation for minima 2_F and 7_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=   137
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -381.3770809     RMS=.1440308599     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   14.08     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.0839 Dev= 0.48% S= 7.27 time= 0.71
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.88
 isnewts> transition state is the same as number        4 energy=     -385.2847545450
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1073 steps. Energy=    -385.8162135       time=       3.60
 Minus side of path:                     956 steps. Energy=    -385.3038899       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8162135 0.53146         -385.2847545 0.19135E-01     -385.3038899  15.184  14.839   3.351  43.271
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 7_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=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     85 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    110 steps, energy/image=    -300.4280199     RMS=35.09105886     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   27.87     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 280 RMS= 0.0721 Dev= 0.45% S= 19.87 time= 2.82
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.52

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     981 steps. Energy=    -385.5722824       time=       2.44
 Minus side of path:                    1046 steps. Energy=    -388.8174209       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5722824  1.5413         -384.0309336  4.7865         -388.8174209  18.710  17.975   2.711  53.485
        *NEW* (Placed in 8)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    93  105 from     0.75856E-02 to     0.76839E-02 ref=     1.5257    
 checkperc> Increasing con cutoff atoms    94  100 from     0.27029E-01 to     0.27865E-01 ref=     3.6217    
 checkperc> Increasing con cutoff atoms   121  123 from     0.23084E-02 to     0.24375E-02 ref=     1.3740    
 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      2 steps with      1 missing connections, weight=     662.73    
 decide> The unconnected minima in the chain and their distances are:
     2        8.71     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=   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=    -381.4455282     RMS=.5977779784E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   10.09     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.4222 Dev= 0.82% S= 8.76 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.53

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     969 steps. Energy=    -385.4791588       time=       2.29
 Minus side of path:                    1011 steps. Energy=    -385.5722824       time=       3.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4791588 0.10072         -385.3784431 0.19384         -385.5722824   9.136   8.710   3.853  37.635
        Known (#2)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -388.8174209  4.7865        -384.0309336  1.5413        -385.5722824  18.710  17.975   2.711  53.485
   7     -385.5722824 0.19384        -385.3784431 0.10072        -385.4791588   9.136   8.710   3.853  37.635

 Number of TS in the path       =      2
 Number of cycles               =      5

 Elapsed time=                               143.72
 OPTIM> # of energy calls=                         14 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             51750 time=          64.91 %= 45.2
 OPTIM> # of energy+gradient+Hessian calls=       658 time=           2.97 %=  2.1
