
 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)@comp35.ch.
                 Created on  5/28/12 at 10:33:56 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=    -378.3553468     RMS force=    0.9228756643E-06
 OPTIM> Final energy  =    -374.7352035     RMS force=    0.8428802569E-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      21.17524489    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     8828.7    
 decide> The unconnected minima in the chain and their distances are:
     2       20.65     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=   107
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     86 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    111 steps, energy/image=    -368.0831577     RMS=1.396896100     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   27.81     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 280 RMS= 0.1453 Dev= 1.98% S= 23.83 time= 2.52
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.16

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1984 steps. Energy=    -382.8998433       time=      10.53
 Minus side of path:                    1016 steps. Energy=    -376.4429556       time=       3.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8998433  6.8017         -376.0981041 0.34485         -376.4429556  60.948  53.129   1.653  87.724
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    64   72 from     0.23321E-01 to     0.25486E-01 ref=     2.4162    
 checkperc> Increasing con cutoff atoms   134  136 from     0.87821E-01 to     0.89799E-01 ref=     2.5797    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     9260.1    
 decide> The unconnected minima in the chain and their distances are:
     2        2.85     4     4       20.96     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=   142
 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=    -371.4915952     RMS=.2239896688     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   3.606     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.2694 Dev= 1.11% S= 2.98 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.36

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     992 steps. Energy=    -374.7352035       time=       2.75
 Minus side of path:                     988 steps. Energy=    -376.4429556       time=       2.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.7352035 0.22441         -374.5107946  1.9322         -376.4429556   2.949   2.852  37.490   3.868
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_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=   106
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     77 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    102 steps, energy/image=    -358.6465720     RMS=9.357960736     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   30.64     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 315 RMS= 0.9851 Dev= 2.52% S= 23.26 time= 3.15
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        173
 DNEB run yielded 1 true transition state(s) time=  19.23

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1920 steps. Energy=    -385.1064840       time=       9.89
 Minus side of path:                    1054 steps. Energy=    -378.3553468       time=       3.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1064840  6.8489         -378.2575442 0.97803E-01     -378.3553468  58.815  56.486   1.672  86.706
        *NEW* (Placed in 5)                                     Known (#1)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3585.8    
 decide> The unconnected minima in the chain and their distances are:
     3       15.29     5 
 

 tryconnect> Interpolation for minima 3_F and 5_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=   137
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     4 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -377.9660482     RMS=.5761945877     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   21.42     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 210 RMS= 0.1323 Dev= 1.02% S= 16.78 time= 1.61
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   7.22

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     959 steps. Energy=    -384.8829471       time=       2.42
 Minus side of path:                     959 steps. Energy=    -385.1064840       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.8829471 0.38185E-01     -384.8447619 0.26172         -385.1064840   8.194   7.934   2.661  54.498
        *NEW* (Placed in 6)                                     Known (#5)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     3954.4    
 decide> The unconnected minima in the chain and their distances are:
     3       15.80     6 
 

 tryconnect> Interpolation for minima 3_F and 6_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=   118
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     83 fraction=    0.990000 images=     4 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    108 steps, energy/image=    -355.8321570     RMS=12.40214336     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   26.84     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 280 RMS= 0.1063 Dev= 1.67% S= 17.56 time= 2.87
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.79

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     958 steps. Energy=    -385.1064840       time=       3.38
 Minus side of path:                     961 steps. Energy=    -384.8988188       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1064840  5.2690         -379.8374995  5.0613         -384.8988188  15.064  13.533  23.418   6.192
        Known (#5)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    64   72 from     0.25486E-01 to     0.25489E-01 ref=     2.4162    
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     122.96    
 decide> The unconnected minima in the chain and their distances are:
     3        4.97     7 
 

 tryconnect> Interpolation for minima 3_F and 7_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     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -375.9624976     RMS=2.228243788     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   8.105     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3229 Dev= 2.51% S= 5.39 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     959 steps. Energy=    -384.8988188       time=       2.31
 Minus side of path:                     946 steps. Energy=    -382.8998433       time=       2.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.8988188  3.1617         -381.7371368  1.1627         -382.8998433   7.016   4.971  30.825   4.704
        Known (#7)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -378.3553468 0.97803E-01    -378.2575442  6.8489        -385.1064840  58.815  56.486   1.672  86.706
   5     -385.1064840  5.2690        -379.8374995  5.0613        -384.8988188  15.064  13.533  23.418   6.192
   6     -384.8988188  3.1617        -381.7371368  1.1627        -382.8998433   7.016   4.971  30.825   4.704
   1     -382.8998433  6.8017        -376.0981041 0.34485        -376.4429556  60.948  53.129   1.653  87.724
   2     -376.4429556  1.9322        -374.5107946 0.22441        -374.7352035   2.949   2.852  37.490   3.868

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

 Elapsed time=                               107.16
 OPTIM> # of energy calls=                         12 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             29859 time=          34.45 %= 32.1
 OPTIM> # of energy+gradient+Hessian calls=       420 time=           1.95 %=  1.8
