
 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 10:35:49 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=    -392.0964927     RMS force=    0.9815533048E-06
 OPTIM> Final energy  =    -389.4449695     RMS force=    0.9440446519E-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      63.10299707    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     92274.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.13     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=    55
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   142
 intlbfgs> switch on true potential at step   1003 fraction=    0.990000 images=     5 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1028 steps, energy/image=     1732.488754     RMS=81.38071992     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   52.00     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 525 RMS= 0.0875 Dev= 5.78% S= 68.25 time= 10.56
 Following    2 images are candidates for TS:    8   13  
 Converged to TS (number of iterations):         28
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  25.79

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     942 steps. Energy=    -384.2357417       time=       2.31
 Minus side of path:                     878 steps. Energy=    -388.0944861       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.2357417 0.22472         -384.0110230  4.0835         -388.0944861  12.244  11.676  10.157  14.276
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   135  137 from     0.52894E-01 to     0.53104E-01 ref=     2.5166    
 checkperc> Increasing con cutoff atoms   115  116 from     0.23584E-01 to     0.26514E-01 ref=     2.2545    
 checkperc> Increasing con cutoff atoms   130  134 from     0.30207E-01 to     0.32026E-01 ref=     2.4656    
 checkperc> Increasing con cutoff atoms   134  143 from     0.41619E-02 to     0.43292E-02 ref=     1.5292    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     25658.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.29     4     3       25.16     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=    95
 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=    -377.3681841     RMS=.8231386208     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   31.10     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 315 RMS= 0.2380 Dev= 3.40% S= 23.45 time= 3.93
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.56

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     925 steps. Energy=    -389.9449230       time=       2.84
 Minus side of path:                     925 steps. Energy=    -389.4449695       time=       3.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9449230  5.2436         -384.7013648  4.7436         -389.4449695  18.221  16.884   5.271  27.507
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F 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=    71
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    101 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    126 steps, energy/image=    -381.2514560     RMS=.9110846453     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   28.24     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2411 Dev= 0.90% S= 28.25 time= 3.02
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   8.37

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     867 steps. Energy=    -390.9059379       time=       2.54
 Minus side of path:                     850 steps. Energy=    -392.5784843       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9059379  1.8738         -389.0321357  3.5463         -392.5784843   4.031   3.314  35.449   4.090
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms   111  112 from     0.65702E-02 to     0.67990E-02 ref=    0.96688    
 checkperc> Increasing con cutoff atoms   114  116 from     0.59669E-02 to     0.62002E-02 ref=     1.3394    
 checkperc> Increasing con cutoff atoms   135  137 from     0.53104E-01 to     0.64149E-01 ref=     2.5166    
 checkperc> Increasing con cutoff atoms   111  112 from     0.67990E-02 to     0.73257E-02 ref=    0.96688    
 checkperc> Increasing con cutoff atoms   114  116 from     0.62002E-02 to     0.64262E-02 ref=     1.3394    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1028 steps. Energy=    -390.9059379       time=       2.82
 Minus side of path:                     905 steps. Energy=    -384.2357417       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9059379  6.7315         -384.1744464 0.61295E-01     -384.2357417  20.721  19.549   5.934  24.437
        Known (#6)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     5092.7    
 decide> The unconnected minima in the chain and their distances are:
     5       16.71     4     7        7.43     1 
 

 tryconnect> Interpolation for minima 4_U and 5_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=    81
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     65 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     90 steps, energy/image=    -370.5034860     RMS=7.333583426     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   22.46     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.0451 Dev= 0.86% S= 17.12 time= 1.71
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.63

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     896 steps. Energy=    -389.6380457       time=       3.69
 Minus side of path:                     811 steps. Energy=    -388.0944861       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.6380457  1.5554         -388.0826043 0.11882E-01     -388.0944861   5.055   4.975   5.184  27.971
        *NEW* (Placed in 8)                                     Known (#4)
 checkperc> Increasing con cutoff atoms   138  139 from     0.62873E-02 to     0.63667E-02 ref=     1.4558    
 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=   139
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     36 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     61 steps, energy/image=    -387.7736066     RMS=.2785462756     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   8.844     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7490 Dev= 1.28% S= 7.60 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.29

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     909 steps. Energy=    -392.5784843       time=       3.17
 Minus side of path:                     941 steps. Energy=    -392.0964927       time=       3.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5784843  2.1221         -390.4563360  1.6402         -392.0964927  10.620   7.443  24.040   6.032
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3054.6    
 decide> The unconnected minima in the chain and their distances are:
     5       14.49     8 
 

 tryconnect> Interpolation for minima 5_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=    93
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -370.3946768     RMS=8.249550155     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   20.84     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.0909 Dev= 0.43% S= 14.60 time= 1.71
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.61

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     905 steps. Energy=    -389.6380457       time=       2.72
 Minus side of path:                     950 steps. Energy=    -389.9449230       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.6380457 0.31254         -389.3255085 0.61941         -389.9449230  14.662  14.495   2.975  48.745
        Known (#8)                                              Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -392.0964927  1.6402        -390.4563360  2.1221        -392.5784843  10.620   7.443  24.040   6.032
   3     -392.5784843  3.5463        -389.0321357  1.8738        -390.9059379   4.031   3.314  35.449   4.090
   4     -390.9059379  6.7315        -384.1744464 0.61295E-01    -384.2357417  20.721  19.549   5.934  24.437
   1     -384.2357417 0.22472        -384.0110230  4.0835        -388.0944861  12.244  11.676  10.157  14.276
   5     -388.0944861 0.11882E-01    -388.0826043  1.5554        -389.6380457   5.055   4.975   5.184  27.971
   7     -389.6380457 0.31254        -389.3255085 0.61941        -389.9449230  14.662  14.495   2.975  48.745
   2     -389.9449230  5.2436        -384.7013648  4.7436        -389.4449695  18.221  16.884   5.271  27.507

 Number of TS in the path       =      7
 Number of cycles               =      4

 Elapsed time=                               114.00
 OPTIM> # of energy calls=                         12 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             37253 time=          48.99 %= 43.0
 OPTIM> # of energy+gradient+Hessian calls=       465 time=           2.10 %=  1.8
