
 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> 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)@comp22.ch.
                 Created on  5/28/12 at 13: 5:51 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
 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> 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=    -386.7898562     RMS force=    0.9064236420E-06
 OPTIM> Final energy  =    -387.8251225     RMS force=    0.7507619007E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     28638.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.59     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      30.71523756    
 Double-ended search iterations= 315 RMS= 0.3830 Dev= 0.73% S= 32.56 time= 3.89
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.77

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     943 steps. Energy=    -392.5382565       time=       3.24
 Minus side of path:                     900 steps. Energy=    -388.0534299       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5382565  9.7434         -382.7948410  5.2586         -388.0534299  12.173  10.933  12.913  11.229
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 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=     12465.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.05     4     4       18.75     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 175 RMS= 0.1616 Dev= 0.15% S= 18.12 time= 1.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.38

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     938 steps. Energy=    -388.0534299       time=       2.66
 Minus side of path:                     957 steps. Energy=    -387.8251225       time=       3.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0534299  3.6345         -384.4189477  3.4062         -387.8251225  18.521  18.048   1.719  84.334
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 4_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 175 RMS= 0.4142 Dev= 1.08% S= 20.64 time= 1.21
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   9.61

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1324 steps. Energy=    -394.8035742       time=       5.27
 Minus side of path:                    1119 steps. Energy=    -388.4596395       time=       4.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.8035742  8.4849         -386.3186629  2.1410         -388.4596395  31.469  24.950   1.946  74.510
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     5518.0    
 decide> The unconnected minima in the chain and their distances are:
     3        8.53     5     5       16.98     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1471 Dev= 0.26% S= 8.60 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.52

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     927 steps. Energy=    -392.5382565       time=       3.02
 Minus side of path:                     953 steps. Energy=    -394.8035742       time=       3.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5382565  1.6549         -390.8833560  3.9202         -394.8035742  10.868   8.531  10.377  13.973
        Known (#3)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 5_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 175 RMS= 2.3323 Dev= 1.25% S= 19.25 time= 1.24
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   6.12

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     947 steps. Energy=    -394.8035742       time=       3.54
 Minus side of path:                     911 steps. Energy=    -389.7175059       time=       3.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.8035742  7.8448         -386.9588096  2.7587         -389.7175059  10.086   9.565   6.645  21.821
        Known (#5)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2543.7    
 decide> The unconnected minima in the chain and their distances are:
     7       13.65     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 7_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 140 RMS= 4.4949 Dev= 3.58% S= 15.71 time= 0.83
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  15.66

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     865 steps. Energy=    -389.0927048       time=       1.95
 Minus side of path:                     866 steps. Energy=    -389.7175059       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0927048 0.31010         -388.7826084 0.93490         -389.7175059  17.144  17.035   2.098  69.098
        *NEW* (Placed in 8)                                     Known (#7)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     5087.4    
 decide> The unconnected minima in the chain and their distances are:
     7       13.65     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 7_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0303 Dev= 5.33% S= 20.62 time= 25.19
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   7.24

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     932 steps. Energy=    -387.5081588       time=       2.21
 Minus side of path:                     933 steps. Energy=    -388.0319619       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5081588 0.21811         -387.2900493 0.74191         -388.0319619   8.154   7.801   3.008  48.203
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     2140.7    
 decide> The unconnected minima in the chain and their distances are:
     7        7.68    10     9       11.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.2385 Dev= 1.35% S= 7.79 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.89

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     968 steps. Energy=    -388.0319619       time=       2.33
 Minus side of path:                     911 steps. Energy=    -389.7175059       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0319619  1.8606         -386.1714003  3.5461         -389.7175059   9.070   7.680  13.709  10.577
        Known (#10)                                             Known (#7)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 2.0348 Dev= 1.13% S= 12.36 time= 0.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   7.29

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1102 steps. Energy=    -388.4596395       time=       3.11
 Minus side of path:                     949 steps. Energy=    -387.5081588       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4596395  1.4423         -387.0173543 0.49080         -387.5081588  26.327  24.381   1.821  79.644
        Known (#6)                                              Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3239.3    
 decide> The unconnected minima in the chain and their distances are:
    10       14.80     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 10_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.9474 Dev= 2.16% S= 16.17 time= 0.77
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.68
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3375.7    
 decide> The unconnected minima in the chain and their distances are:
     9       11.91     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 9_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 805 RMS= 0.0113 Dev= 2.86% S= 15.12 time= 25.48
 Following    1 images are candidates for TS:    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   4.43

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     912 steps. Energy=    -386.7898561       time=       3.22
 Minus side of path:                    1096 steps. Energy=    -387.5081588       time=       5.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7898561 0.23954         -386.5503142 0.95784         -387.5081588  12.546  11.910  10.892  13.313
        Known (#1)                                              Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -386.7898562 0.23954        -386.5503142 0.95784        -387.5081588  12.546  11.910  10.892  13.313
   9     -387.5081588 0.49080        -387.0173543  1.4423        -388.4596395  26.327  24.381   1.821  79.644
   3     -388.4596395  2.1410        -386.3186629  8.4849        -394.8035742  31.469  24.950   1.946  74.510
   4     -394.8035742  3.9202        -390.8833560  1.6549        -392.5382565  10.868   8.531  10.377  13.973
   1     -392.5382565  9.7434        -382.7948410  5.2586        -388.0534299  12.173  10.933  12.913  11.229
   2     -388.0534299  3.6345        -384.4189477  3.4062        -387.8251225  18.521  18.048   1.719  84.334

 Number of TS in the path       =      6
 Number of cycles               =      8

 Elapsed time=                               208.78
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             76123 time=         101.29 %= 48.5
 OPTIM> # of energy+gradient+Hessian calls=       838 time=           4.07 %=  1.9
