
 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)@comp27.ch.
                 Created on  5/28/12 at 12:50:24 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=    -381.4115420     RMS force=    0.9091137211E-06
 OPTIM> Final energy  =    -384.3809262     RMS force=    0.9953443816E-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=    0.20578E+06
 decide> The unconnected minima in the chain and their distances are:
     2       59.04     1 
 

 tryconnect> 595-iteration DNEB run for minima 1_S and 2_F using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3317813797E-01
 Double-ended search iterations= 595 RMS= 0.0389 Dev= 5.13% S= 70.26 time= 11.47
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   6.02

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1211 steps. Energy=    -380.5123565       time=       4.82
 Minus side of path:                    1272 steps. Energy=    -384.9323340       time=       4.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.5123565  1.2742         -379.2381474  5.6942         -384.9323340  64.026  58.773   1.675  86.576
        *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      3 steps with      2 missing connections, weight=     51733.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.03     4     3       17.07     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 4_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.2840 Dev= 1.49% S= 39.78 time= 4.32
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.60

 tryconnect> 175-iteration DNEB run for minima 1_S and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1030 Dev= 0.09% S= 17.30 time= 0.94
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   7.16

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1008 steps. Energy=    -380.6105130       time=       3.22
 Minus side of path:                    1061 steps. Energy=    -381.2770161       time=       2.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6105130 0.39898E-01     -380.5706150 0.70640         -381.2770161  21.688  21.547   1.864  77.787
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     98412.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.03     4     3        1.02     5     5       16.97     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 805 RMS= 0.0155 Dev= 5.03% S= 48.02 time= 22.76
 Following    1 images are candidates for TS:   14  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.99

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6998 Dev= 0.49% S= 1.04 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.67

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     993 steps. Energy=    -380.6105130       time=       2.90
 Minus side of path:                     968 steps. Energy=    -380.5123565       time=       3.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6105130 0.11305         -380.4974611 0.14895E-01     -380.5123565   1.023   1.021  37.774   3.839
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 5_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0429 Dev= 0.05% S= 17.18 time= 1.00
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.38
 isnewts> transition state is the same as number        2 energy=     -380.5706150299
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1016 steps. Energy=    -380.6105130       time=       2.61
 Minus side of path:                    1045 steps. Energy=    -381.2770161       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6105130 0.39898E-01     -380.5706150 0.70640         -381.2770161  21.687  21.546   1.864  77.810
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.16613E+06
 decide> The unconnected minima in the chain and their distances are:
     2       53.87     3     5       16.97     1 
 

 tryconnect> 560-iteration DNEB run for minima 2_F and 3_U using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4234464577E-01
 Double-ended search iterations= 560 RMS= 0.0384 Dev= 3.54% S= 60.82 time= 10.23
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.75

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1037 steps. Energy=    -380.5843132       time=       2.59
 Minus side of path:                    1054 steps. Energy=    -380.5123565       time=       3.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.5843132 0.39461         -380.1897040 0.32265         -380.5123565  26.514  25.949   2.031  71.384
        *NEW* (Placed in 7)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.0202 Dev= 4.09% S= 20.06 time= 20.37
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   5.01
 isnewts> transition state is the same as number        2 energy=     -380.5706150299
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     59847.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.82     7     3       17.07     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 7_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0613 Dev= 0.54% S= 38.46 time= 4.91
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.38

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1133 steps. Energy=    -384.2273524       time=       4.14
 Minus side of path:                    1000 steps. Energy=    -380.5843132       time=       2.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.2273524  3.6641         -380.5632506 0.21063E-01     -380.5843132  36.426  35.728   1.644  88.190
        *NEW* (Placed in 8)                                     Known (#7)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0177 Dev= 6.23% S= 19.51 time= 20.35
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   7.22
 isnewts> transition state is the same as number        2 energy=     -380.5706150299
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     11498.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.53     8     6       22.54     1 
 

 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= 0.0329 Dev= 0.01% S= 3.54 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.99

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     969 steps. Energy=    -384.3809262       time=       2.17
 Minus side of path:                     933 steps. Energy=    -384.2740861       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3809262 0.12047         -384.2604565 0.13630E-01     -384.2740861   0.894   0.875  29.222   4.962
        Known (#2)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 6_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0387 Dev= 0.03% S= 22.92 time= 1.37
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.05

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1035 steps. Energy=    -381.4115420       time=       3.43
 Minus side of path:                    1027 steps. Energy=    -381.3057367       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.4115420 0.42056         -380.9909805 0.31476         -381.3057367  24.115  22.175   2.649  54.737
        Known (#1)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     33.696    
 decide> The unconnected minima in the chain and their distances are:
     9        3.20     8     6        0.98    10 
 

 tryconnect> 70-iteration DNEB run for minima 8_U and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0440 Dev= 0.02% S= 3.20 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   3.34

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     960 steps. Energy=    -384.2740861       time=       3.06
 Minus side of path:                     951 steps. Energy=    -384.2273524       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.2740861 0.60635E-01     -384.2134514 0.13901E-01     -384.2273524   3.218   3.199   1.693  85.626
        Known (#9)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_F and 10_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0121 Dev= 0.13% S= 0.98 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   3.27

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     983 steps. Energy=    -381.3057367       time=       3.68
 Minus side of path:                    1000 steps. Energy=    -381.2770161       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3057367 0.47928E-01     -381.2578087 0.19207E-01     -381.2770161   1.034   0.981  12.024  12.059
        Known (#10)                                             Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -381.4115420 0.42056        -380.9909805 0.31476        -381.3057367  24.115  22.175   2.649  54.737
  10     -381.3057367 0.47928E-01    -381.2578087 0.19207E-01    -381.2770161   1.034   0.981  12.024  12.059
   2     -381.2770161 0.70640        -380.5706150 0.39898E-01    -380.6105130  21.688  21.547   1.864  77.787
   3     -380.6105130 0.11305        -380.4974611 0.14895E-01    -380.5123565   1.023   1.021  37.774   3.839
   5     -380.5123565 0.32265        -380.1897040 0.39461        -380.5843132  26.514  25.949   2.031  71.384
   6     -380.5843132 0.21063E-01    -380.5632506  3.6641        -384.2273524  36.426  35.728   1.644  88.190
   9     -384.2273524 0.13901E-01    -384.2134514 0.60635E-01    -384.2740861   3.218   3.199   1.693  85.626
   7     -384.2740861 0.13630E-01    -384.2604565 0.12047        -384.3809262   0.894   0.875  29.222   4.962

 Number of TS in the path       =      8
 Number of cycles               =      7

 Elapsed time=                               263.26
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            122194 time=         133.45 %= 50.7
 OPTIM> # of energy+gradient+Hessian calls=       968 time=           4.66 %=  1.8
