
 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 12:39:50 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=    -383.3551822     RMS force=    0.9284769086E-06
 OPTIM> Final energy  =    -388.4876847     RMS force=    0.8902345791E-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=     73156.    
 decide> The unconnected minima in the chain and their distances are:
     2       41.82     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0990 Dev= 2.21% S= 48.84 time= 6.42
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.86

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1077 steps. Energy=    -388.4876847       time=       2.98
 Minus side of path:                    1437 steps. Energy=    -386.5483014       time=       7.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4876847  10.501         -377.9864211  8.5619         -386.5483014  43.129  34.042   2.433  59.585
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     78024.    
 decide> The unconnected minima in the chain and their distances are:
     3       42.73     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 3_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1110 Dev= 2.29% S= 47.22 time= 6.60
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   8.43

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     969 steps. Energy=    -386.0729061       time=       2.69
 Minus side of path:                     997 steps. Energy=    -386.5483014       time=       2.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0729061 0.13505         -385.9378595 0.61044         -386.5483014   7.840   7.253   1.557  93.147
        *NEW* (Placed in 4)                                     Known (#3)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     61938.    
 decide> The unconnected minima in the chain and their distances are:
     4       39.57     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 4_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0442 Dev= 1.38% S= 42.42 time= 5.44
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   6.71

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1002 steps. Energy=    -386.8980061       time=       2.81
 Minus side of path:                     959 steps. Energy=    -386.2959409       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8980061 0.75461         -386.1433954 0.15255         -386.2959409  18.229  17.794   6.003  24.154
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     6870.3    
 decide> The unconnected minima in the chain and their distances are:
     4       15.25     6     5       14.93     1 
 

 tryconnect> 140-iteration DNEB run for minima 4_F and 6_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0989 Dev= 0.16% S= 15.88 time= 0.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.65

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     979 steps. Energy=    -386.2959409       time=       3.35
 Minus side of path:                     925 steps. Energy=    -386.2841801       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.2959409 0.20887E-01     -386.2750542 0.91259E-02     -386.2841801   0.777   0.759   6.028  24.055
        Known (#6)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2543 Dev= 0.29% S= 16.42 time= 0.71
 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=  19.67
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     10055.    
 decide> The unconnected minima in the chain and their distances are:
     4       15.04     7     5       14.93     1 
 

 tryconnect> 140-iteration DNEB run for minima 4_F and 7_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1694 Dev= 0.20% S= 15.68 time= 0.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.53

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1025 steps. Energy=    -386.0497608       time=       4.06
 Minus side of path:                     984 steps. Energy=    -386.1180353       time=       3.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0497608 0.26007         -385.7896938 0.32834         -386.1180353  15.694  14.139   4.070  35.627
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 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      18.85649142    
 Double-ended search iterations= 805 RMS= 0.1188 Dev= 8.72% S= 18.82 time= 22.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.35

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1092 steps. Energy=    -387.1746544       time=       3.99
 Minus side of path:                     966 steps. Energy=    -383.3551822       time=       3.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1746544  3.8532         -383.3214602 0.33722E-01     -383.3551822  14.700  13.699   5.340  27.155
        *NEW* (Placed in 10)                                    Known (#1)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     895.44    
 decide> The unconnected minima in the chain and their distances are:
     4        2.59     9     8        9.37     7     5        3.81    10 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0472 Dev= 0.00% S= 2.59 time= 0.21
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.38

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     907 steps. Energy=    -386.0729061       time=       3.41
 Minus side of path:                     961 steps. Energy=    -386.1180353       time=       4.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0729061 0.13584E-03     -386.0727702 0.45265E-01     -386.1180353   2.593   2.591   5.692  25.476
        Known (#4)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1014 Dev= 0.00% S= 9.38 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.79

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     991 steps. Energy=    -386.3465574       time=       3.88
 Minus side of path:                     880 steps. Energy=    -386.0497608       time=       3.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3465574 0.29757         -386.0489897 0.77109E-03     -386.0497608   8.686   8.526   3.631  39.935
        *NEW* (Placed in 11)                                    Known (#8)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 10_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2709 Dev= 0.04% S= 3.82 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.92

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     997 steps. Energy=    -387.1746544       time=       3.73
 Minus side of path:                     991 steps. Energy=    -387.1034948       time=       4.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1746544 0.73045E-01     -387.1016098 0.18851E-02     -387.1034948   1.869   1.868   2.389  60.700
        Known (#10)                                             *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     29.429    
 decide> The unconnected minima in the chain and their distances are:
    11        2.21     7     5        2.65    12 
 

 tryconnect> 70-iteration DNEB run for minima 7_U and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0106 Dev= 0.02% S= 2.21 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   4.33

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     972 steps. Energy=    -386.2841801       time=       3.28
 Minus side of path:                     953 steps. Energy=    -386.3465574       time=       3.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.2841801 0.79485E-02     -386.2762316 0.70326E-01     -386.3465574   2.267   2.208   4.615  31.422
        Known (#7)                                              Known (#11)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1647 Dev= 0.03% S= 2.66 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.94

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     996 steps. Energy=    -386.8980061       time=       2.65
 Minus side of path:                     993 steps. Energy=    -387.1034948       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8980061 0.22523E-01     -386.8754830 0.22801         -387.1034948   2.745   2.653   4.246  34.152
        Known (#5)                                              Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -383.3551822 0.33722E-01    -383.3214602  3.8532        -387.1746544  14.700  13.699   5.340  27.155
   9     -387.1746544 0.73045E-01    -387.1016098 0.18851E-02    -387.1034948   1.869   1.868   2.389  60.700
  11     -387.1034948 0.22801        -386.8754830 0.22523E-01    -386.8980061   2.745   2.653   4.246  34.152
   3     -386.8980061 0.75461        -386.1433954 0.15255        -386.2959409  18.229  17.794   6.003  24.154
   4     -386.2959409 0.20887E-01    -386.2750542 0.91259E-02    -386.2841801   0.777   0.759   6.028  24.055
  10     -386.2841801 0.79485E-02    -386.2762316 0.70326E-01    -386.3465574   2.267   2.208   4.615  31.422
   8     -386.3465574 0.29757        -386.0489897 0.77109E-03    -386.0497608   8.686   8.526   3.631  39.935
   5     -386.0497608 0.26007        -385.7896938 0.32834        -386.1180353  15.694  14.139   4.070  35.627
   7     -386.1180353 0.45265E-01    -386.0727702 0.13584E-03    -386.0729061   2.593   2.591   5.692  25.476
   2     -386.0729061 0.13505        -385.9378595 0.61044        -386.5483014   7.840   7.253   1.557  93.147
   1     -386.5483014  8.5619        -377.9864211  10.501        -388.4876847  43.129  34.042   2.433  59.585

 Number of TS in the path       =     11
 Number of cycles               =      7

 Elapsed time=                               202.32
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             70341 time=          87.55 %= 43.3
 OPTIM> # of energy+gradient+Hessian calls=       705 time=           3.36 %=  1.7
