
 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)@comp25.ch.
                 Created on  5/28/12 at 12:54:47 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=    -399.4433289     RMS force=    0.8667251535E-06
 OPTIM> Final energy  =    -388.3743583     RMS force=    0.9589739517E-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=     84690.    
 decide> The unconnected minima in the chain and their distances are:
     2       43.91     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 455 RMS= 0.6317 Dev= 0.54% S= 45.41 time= 8.40
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        172
 DNEB run yielded 1 true transition state(s) time=  16.43

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     897 steps. Energy=    -394.3983805       time=       2.61
 Minus side of path:                     889 steps. Energy=    -394.1213158       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.3983805 0.28254         -394.1158429 0.54728E-02     -394.1213158   3.038   2.967   7.096  20.433
        *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=     33952.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.28     4     4       23.90     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 4_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 280 RMS= 0.0963 Dev= 1.00% S= 27.67 time= 3.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.54

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1197 steps. Energy=    -394.3983805       time=       3.84
 Minus side of path:                     967 steps. Energy=    -388.3743583       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.3983805  6.3778         -388.0205580 0.35380         -388.3743583  29.210  27.402   1.976  73.374
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 4_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 245 RMS= 0.1791 Dev= 0.83% S= 24.68 time= 2.51
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  11.21

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     953 steps. Energy=    -397.6033483       time=       2.47
 Minus side of path:                     915 steps. Energy=    -395.3550875       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.6033483  2.3857         -395.2176912 0.13740         -395.3550875   7.102   6.531   7.157  20.260
        *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=     9791.3    
 decide> The unconnected minima in the chain and their distances are:
     4       19.74     6     6       12.79     1 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 175 RMS= 0.1314 Dev= 0.32% S= 19.93 time= 1.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   8.66
 isnewts> transition state is the same as number        3 energy=     -395.2176912171
 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:                     942 steps. Energy=    -397.6033483       time=       2.59
 Minus side of path:                     917 steps. Energy=    -395.3550875       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.6033483  2.3857         -395.2176912 0.13740         -395.3550875   7.102   6.531   7.147  20.288
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.5992 Dev= 0.71% S= 13.12 time= 0.44
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   6.15

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1045 steps. Energy=    -396.1464806       time=       2.61
 Minus side of path:                     790 steps. Energy=    -395.3550875       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.1464806 0.79169         -395.3547952 0.29228E-03     -395.3550875  12.734  12.500   3.841  37.754
        *NEW* (Placed in 7)                                     Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     7723.2    
 decide> The unconnected minima in the chain and their distances are:
     3       19.76     6     7        2.33     1 
 

 tryconnect> 175-iteration DNEB run for minima 3_F and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 175 RMS= 0.1655 Dev= 0.60% S= 19.91 time= 1.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   7.55
 isnewts> transition state is the same as number        3 energy=     -395.2176912171
 tryconnect> Will not repeat search for TS      1 same as TS      3

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.3199 Dev= 3.31% S= 2.60 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   7.52

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     910 steps. Energy=    -396.1464806       time=       2.27
 Minus side of path:                    1008 steps. Energy=    -397.9156787       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.1464806  1.2542         -394.8922531  3.0234         -397.9156787  24.387  18.165   2.400  60.424
        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      6 steps with      2 missing connections, weight=     11946.    
 decide> The unconnected minima in the chain and their distances are:
     4       22.84     5     7        2.33     1 
 

 tryconnect> 210-iteration DNEB run for minima 4_F and 5_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 210 RMS= 0.1398 Dev= 0.38% S= 23.22 time= 1.75
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   6.04
 isnewts> transition state is the same as number        3 energy=     -395.2176912171
 tryconnect> Will not repeat search for TS      1 same as TS      3

 tryconnect> 175-iteration DNEB run for minima 1_S and 7_U using 5 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 175 RMS= 0.1811 Dev= 1.66% S= 2.75 time= 1.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.65

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     885 steps. Energy=    -396.1464806       time=       2.06
 Minus side of path:                     835 steps. Energy=    -399.4433289       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.1464806  3.7716         -392.3749288  7.0684         -399.4433289   4.422   2.329  35.210   4.118
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     12243.    
 decide> The unconnected minima in the chain and their distances are:
     3       23.05     5 
 

 tryconnect> 210-iteration DNEB run for minima 3_F and 5_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 210 RMS= 0.2268 Dev= 0.73% S= 23.43 time= 1.74
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.71
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     13493.    
 decide> The unconnected minima in the chain and their distances are:
     4       23.81     7 
 

 tryconnect> 245-iteration DNEB run for minima 4_F and 7_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 245 RMS= 0.1266 Dev= 0.45% S= 24.25 time= 2.37
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   6.61

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     842 steps. Energy=    -396.7931836       time=       1.85
 Minus side of path:                     889 steps. Energy=    -397.5322550       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.7931836 0.62676         -396.1664218  1.3658         -397.5322550  11.044  10.906   2.724  53.225
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     2901.3    
 decide> The unconnected minima in the chain and their distances are:
     4       13.86     9    10        6.23     5 
 

 tryconnect> 140-iteration DNEB run for minima 4_F and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.6566 Dev= 0.96% S= 14.14 time= 0.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.91

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     952 steps. Energy=    -396.7931836       time=       2.32
 Minus side of path:                     916 steps. Energy=    -394.3983805       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.7931836  3.4212         -393.3720265  1.0264         -394.3983805  16.417  14.408   4.936  29.379
        Known (#9)                                              Known (#3)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0712 Dev= 0.62% S= 6.25 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.42

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     878 steps. Energy=    -397.5322550       time=       2.03
 Minus side of path:                    1064 steps. Energy=    -397.9716366       time=       2.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5322550 0.59115         -396.9411086  1.0305         -397.9716366  15.018  13.898   2.548  56.911
        Known (#10)                                             *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     418.12    
 decide> The unconnected minima in the chain and their distances are:
    11        7.48     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.1580 Dev= 0.20% S= 7.52 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.21

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     933 steps. Energy=    -397.9716366       time=       2.13
 Minus side of path:                     906 steps. Energy=    -396.1464806       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.9716366  2.4840         -395.4876488 0.65883         -396.1464806   7.632   7.478   9.142  15.862
        Known (#11)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -399.4433289  7.0684        -392.3749288  3.7716        -396.1464806   4.422   2.329  35.210   4.118
  11     -396.1464806 0.65883        -395.4876488  2.4840        -397.9716366   7.632   7.478   9.142  15.862
  10     -397.9716366  1.0305        -396.9411086 0.59115        -397.5322550  15.018  13.898   2.548  56.911
   8     -397.5322550  1.3658        -396.1664218 0.62676        -396.7931836  11.044  10.906   2.724  53.225
   9     -396.7931836  3.4212        -393.3720265  1.0264        -394.3983805  16.417  14.408   4.936  29.379
   2     -394.3983805  6.3778        -388.0205580 0.35380        -388.3743583  29.210  27.402   1.976  73.374

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

 Elapsed time=                               184.93
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             54607 time=          73.70 %= 39.8
 OPTIM> # of energy+gradient+Hessian calls=      1163 time=           5.21 %=  2.8
