
 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)@comp32.ch.
                 Created on  5/28/12 at 12:31:53 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=    -391.9985087     RMS force=    0.8655321713E-06
 OPTIM> Final energy  =    -393.3313857     RMS force=    0.9065394801E-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=     4159.0    
 decide> The unconnected minima in the chain and their distances are:
     2       16.08     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0736 Dev= 0.06% S= 16.22 time= 0.81
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   8.38

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     894 steps. Energy=    -391.7178528       time=       2.33
 Minus side of path:                     898 steps. Energy=    -391.8646527       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7178528 0.72240E-01     -391.6456124 0.21904         -391.8646527   7.089   6.980   2.053  70.628
        *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=     3204.2    
 decide> The unconnected minima in the chain and their distances are:
     2       14.61     3     4        4.42     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0991 Dev= 0.16% S= 14.85 time= 0.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   8.24

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     827 steps. Energy=    -391.7946293       time=       2.31
 Minus side of path:                     883 steps. Energy=    -391.8995408       time=       2.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7946293 0.20571E-02     -391.7925722 0.10697         -391.8995408   0.818   0.814   9.302  15.588
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0646 Dev= 0.04% S= 4.53 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.62

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     894 steps. Energy=    -391.9985087       time=       2.04
 Minus side of path:                     846 steps. Energy=    -391.8646527       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9985087 0.15494         -391.8435646 0.21088E-01     -391.8646527   4.542   4.415  32.977   4.397
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3117.4    
 decide> The unconnected minima in the chain and their distances are:
     2       14.60     5     5        1.74     3 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1799 Dev= 0.13% S= 14.86 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.17

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1001 steps. Energy=    -391.8479759       time=       3.03
 Minus side of path:                     951 steps. Energy=    -391.8479759       time=       3.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8479759 0.20349         -391.6444857 0.20349         -391.8479759   5.480   0.007   1.694  85.578
        *NEW* (Placed in 7)                                     Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0942 Dev= 0.08% S= 1.74 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   3.28

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     903 steps. Energy=    -391.7178528       time=       3.12
 Minus side of path:                     858 steps. Energy=    -391.7946293       time=       3.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7178528 0.22647E-01     -391.6952057 0.99424E-01     -391.7946293   1.748   1.736   2.392  60.611
        Known (#3)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     3168.0    
 decide> The unconnected minima in the chain and their distances are:
     2       14.69     6 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 6_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1546 Dev= 0.13% S= 14.92 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   9.24

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     919 steps. Energy=    -391.8479759       time=       3.59
 Minus side of path:                    1030 steps. Energy=    -396.1587628       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8479759 0.12838E-01     -391.8351378  4.3236         -396.1587628  16.053  15.417   3.113  46.583
        Known (#7)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4350.9    
 decide> The unconnected minima in the chain and their distances are:
     2       16.33     4 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 4_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0602 Dev= 0.05% S= 16.48 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.18
 isnewts> transition state is the same as number        5 energy=     -391.6952057053
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     906 steps. Energy=    -391.7178528       time=       2.91
 Minus side of path:                     871 steps. Energy=    -391.7946293       time=       3.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7178528 0.22647E-01     -391.6952057 0.99424E-01     -391.7946293   1.748   1.736   2.392  60.610
        Known (#3)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     6113.8    
 decide> The unconnected minima in the chain and their distances are:
     2       17.77     7     7        7.97     6 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2313 Dev= 0.22% S= 18.36 time= 1.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.32

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     938 steps. Energy=    -393.6809152       time=       3.28
 Minus side of path:                     954 steps. Energy=    -394.5899930       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.6809152 0.31062         -393.3702927  1.2197         -394.5899930  16.538  14.920   3.624  40.006
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0817 Dev= 0.00% S= 7.98 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=   3.47

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     924 steps. Energy=    -391.8995408       time=       2.37
 Minus side of path:                     871 steps. Energy=    -391.8479759       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8995408 0.11193         -391.7876087 0.60367E-01     -391.8479759   8.193   7.969   2.653  54.655
        Known (#6)                                              Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     741.44    
 decide> The unconnected minima in the chain and their distances are:
     2        6.63     9    10        7.67     8 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 7.0767 Dev= 0.18% S= 6.83 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.34

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     924 steps. Energy=    -393.6809152       time=       2.39
 Minus side of path:                     871 steps. Energy=    -393.3313857       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.6809152 0.47213         -393.2087805 0.12261         -393.3313857   7.218   6.627  12.212  11.873
        Known (#9)                                              Known (#2)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0729 Dev= 0.01% S= 7.69 time= 0.20
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.31

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     855 steps. Energy=    -394.5899930       time=       3.02
 Minus side of path:                     918 steps. Energy=    -396.1587628       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5899930 0.16696E-01     -394.5732966  1.5855         -396.1587628   7.801   7.666   2.044  70.926
        Known (#10)                                             Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -391.9985087 0.15494        -391.8435646 0.21088E-01    -391.8646527   4.542   4.415  32.977   4.397
   1     -391.8646527 0.21904        -391.6456124 0.72240E-01    -391.7178528   7.089   6.980   2.053  70.628
   5     -391.7178528 0.22647E-01    -391.6952057 0.99424E-01    -391.7946293   1.748   1.736   2.392  60.611
   2     -391.7946293 0.20571E-02    -391.7925722 0.10697        -391.8995408   0.818   0.814   9.302  15.588
   9     -391.8995408 0.11193        -391.7876087 0.60367E-01    -391.8479759   8.193   7.969   2.653  54.655
   4     -391.8479759 0.20349        -391.6444857 0.20349        -391.8479759   5.480   0.007   1.694  85.578
   6     -391.8479759 0.12838E-01    -391.8351378  4.3236        -396.1587628  16.053  15.417   3.113  46.583
  11     -396.1587628  1.5855        -394.5732966 0.16696E-01    -394.5899930   7.801   7.666   2.044  70.926
   8     -394.5899930  1.2197        -393.3702927 0.31062        -393.6809152  16.538  14.920   3.624  40.006
  10     -393.6809152 0.47213        -393.2087805 0.12261        -393.3313857   7.218   6.627  12.212  11.873

 Number of TS in the path       =     10
 Number of cycles               =      7

 Elapsed time=                               131.43
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             35292 time=          49.33 %= 37.5
 OPTIM> # of energy+gradient+Hessian calls=       534 time=           2.73 %=  2.1
