
 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)@comp33.ch.
                 Created on  5/28/12 at 12:35: 5 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=    -377.6390132     RMS force=    0.9868132303E-06
 OPTIM> Final energy  =    -381.3066617     RMS force=    0.9731877753E-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=     68097.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.84     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 420 RMS= 0.2707 Dev= 1.16% S= 50.27 time= 5.56
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        145
 DNEB run yielded 1 true transition state(s) time=  11.52

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1084 steps. Energy=    -377.9897253       time=       3.65
 Minus side of path:                    1177 steps. Energy=    -381.3026016       time=       6.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.9897253 0.76328         -377.2264469  4.0762         -381.3026016  35.311  32.003   1.854  78.193
        *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=     49881.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.04     4     4       14.51     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 4_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 350 RMS= 0.3236 Dev= 1.28% S= 42.65 time= 3.71
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.68

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1676 Dev= 0.71% S= 15.05 time= 0.62
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.20

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1010 steps. Energy=    -377.6390132       time=       3.63
 Minus side of path:                    1116 steps. Energy=    -381.2306911       time=       2.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6390132 0.63576         -377.0032524  4.2274         -381.2306911  17.590  14.508   5.385  26.927
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     46838.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.05     5 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 5_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 350 RMS= 0.3261 Dev= 0.76% S= 42.79 time= 3.88
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.28
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     81287.    
 decide> The unconnected minima in the chain and their distances are:
     2       43.31     3     4        3.00     5 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 3_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 420 RMS= 0.0689 Dev= 2.57% S= 51.25 time= 5.71
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=   9.88

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1063 steps. Energy=    -377.7960816       time=       3.94
 Minus side of path:                    1213 steps. Energy=    -380.1934631       time=       4.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.7960816  3.2628         -374.5333279  5.6601         -380.1934631  39.879  32.228   3.720  38.974
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0176 Dev= 0.02% S= 3.00 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.30

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1017 steps. Energy=    -381.2306911       time=       2.32
 Minus side of path:                    1009 steps. Energy=    -381.3026016       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2306911 0.21165E-01     -381.2095263 0.93075E-01     -381.3026016   3.269   3.001   5.478  26.471
        Known (#5)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     38287.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.63     7     6        6.26     3 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 7_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0308 Dev= 0.53% S= 35.48 time= 3.91
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.05

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1001 steps. Energy=    -381.3469114       time=       2.64
 Minus side of path:                    1174 steps. Energy=    -380.2155834       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3469114  2.2573         -379.0895915  1.1260         -380.2155834  45.049  42.515   1.711  84.723
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2289 Dev= 0.76% S= 6.74 time= 0.15
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  30.96
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     24993.    
 decide> The unconnected minima in the chain and their distances are:
     2        4.95     8     9       29.00     7     6        6.26     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0107 Dev= 0.00% S= 4.95 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   4.83

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     978 steps. Energy=    -381.3469114       time=       2.49
 Minus side of path:                     917 steps. Energy=    -381.3066617       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3469114 0.40357E-01     -381.3065543 0.10732E-03     -381.3066617   4.961   4.945   2.063  70.291
        Known (#8)                                              Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 7_U and 9_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0421 Dev= 0.07% S= 29.33 time= 2.60
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   6.33

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     995 steps. Energy=    -380.1934631       time=       2.38
 Minus side of path:                    1048 steps. Energy=    -380.2155834       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1934631 0.40362         -379.7898383 0.42575         -380.2155834  31.387  29.159   1.945  74.533
        Known (#7)                                              Known (#9)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 490-iteration DNEB run for minima 3_S and 6_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9243305120E-01
 Double-ended search iterations= 490 RMS= 0.0133 Dev= 4.69% S= 9.58 time= 7.53
 Following    2 images are candidates for TS:    8   13  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   7.30

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1003 steps. Energy=    -377.9897253       time=       3.35
 Minus side of path:                    1502 steps. Energy=    -381.3109698       time=       7.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.9897253  2.9767         -375.0130110  6.2980         -381.3109698  39.507  35.443   1.670  86.815
        Known (#3)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1028 steps. Energy=    -377.7960816       time=       2.59
 Minus side of path:                    1454 steps. Energy=    -381.3109698       time=       9.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.7960816 0.12108E-01     -377.7839731  3.5270         -381.3109698  36.241  36.003   1.633  88.818
        Known (#6)                                              Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -377.6390132 0.63576        -377.0032524  4.2274        -381.2306911  17.590  14.508   5.385  26.927
   4     -381.2306911 0.21165E-01    -381.2095263 0.93075E-01    -381.3026016   3.269   3.001   5.478  26.471
   1     -381.3026016  4.0762        -377.2264469 0.76328        -377.9897253  35.311  32.003   1.854  78.193
   8     -377.9897253  2.9767        -375.0130110  6.2980        -381.3109698  39.507  35.443   1.670  86.815
   9     -381.3109698  3.5270        -377.7839731 0.12108E-01    -377.7960816  36.241  36.003   1.633  88.818
   3     -377.7960816  3.2628        -374.5333279  5.6601        -380.1934631  39.879  32.228   3.720  38.974
   7     -380.1934631 0.40362        -379.7898383 0.42575        -380.2155834  31.387  29.159   1.945  74.533
   5     -380.2155834  1.1260        -379.0895915  2.2573        -381.3469114  45.049  42.515   1.711  84.723
   6     -381.3469114 0.40357E-01    -381.3065543 0.10733E-03    -381.3066617   4.961   4.945   2.063  70.291

 Number of TS in the path       =      9
 Number of cycles               =      6

 Elapsed time=                               227.23
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             65629 time=          71.13 %= 31.3
 OPTIM> # of energy+gradient+Hessian calls=      1216 time=           5.48 %=  2.4
