
 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 12:46:50 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=    -384.8119039     RMS force=    0.9802004810E-06
 OPTIM> Final energy  =    -384.6621550     RMS force=    0.9449818968E-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=     43434.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.15     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 358 RMS= 23.0236 Dev= 14.20% S= 53.35 time= 5.08
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         62
 DNEB run yielded 2 true transition state(s) time=  14.21

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     975 steps. Energy=    -384.7157708       time=       2.26
 Minus side of path:                     966 steps. Energy=    -384.8119039       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7157708 0.15981E-01     -384.6997898 0.11211         -384.8119039   1.046   1.043  39.999   3.625
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     933 steps. Energy=    -385.2987159       time=       2.21
 Minus side of path:                     937 steps. Energy=    -385.3970887       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2987159 0.14999E-01     -385.2837167 0.11337         -385.3970887   1.018   1.015  39.882   3.636
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     27883.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.35     5     4       24.74     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 5_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 245 RMS= 2.3160 Dev= 0.53% S= 23.58 time= 2.36
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):         49
 DNEB run yielded 2 true transition state(s) time=   9.03

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     963 steps. Energy=    -384.6621550       time=       2.24
 Minus side of path:                     974 steps. Energy=    -384.4800083       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6621550 0.21685         -384.4453086 0.34700E-01     -384.4800083   8.644   8.522   5.961  24.325
        Known (#2)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     959 steps. Energy=    -384.4800083       time=       2.23
 Minus side of path:                     957 steps. Energy=    -385.4805894       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.4800083 0.87996         -383.6000531  1.8805         -385.4805894  15.679  15.474   2.906  49.900
        Known (#6)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 4_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 245 RMS= 43.8013 Dev= 40.53% S= 109.37 time= 2.38
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.20

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     960 steps. Energy=    -392.3451938       time=       3.60
 Minus side of path:                     878 steps. Energy=    -392.2471161       time=       3.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.3451938 0.11344         -392.2317525 0.15364E-01     -392.2471161   1.017   1.014  39.976   3.627
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     10575.    
 decide> The unconnected minima in the chain and their distances are:
     7       21.95     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 7_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 210 RMS= 63.0997 Dev= 31.78% S= 122.31 time= 1.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   6.30
 isnewts> transition state is the same as number        1 energy=     -384.6997898315
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     967 steps. Energy=    -384.7157708       time=       2.22
 Minus side of path:                     963 steps. Energy=    -384.8119039       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7157708 0.15981E-01     -384.6997898 0.11211         -384.8119039   1.046   1.043  40.002   3.625
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     10814.    
 decide> The unconnected minima in the chain and their distances are:
     7       22.11     3 
 

 tryconnect> 210-iteration DNEB run for minima 3_S and 7_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 246 RMS= 78.1051 Dev= 37.09% S= 106.04 time= 2.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   6.28
 isnewts> transition state is the same as number        1 energy=     -384.6997898315
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     15779.    
 decide> The unconnected minima in the chain and their distances are:
     7        7.90     5     4       24.82     3 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1025 Dev= 0.05% S= 7.91 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.81

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     912 steps. Energy=    -385.3970887       time=       2.16
 Minus side of path:                     928 steps. Energy=    -385.5703004       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3970887 0.14134E-02     -385.3956753 0.17463         -385.5703004   1.615   1.607   2.834  51.162
        Known (#5)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 3_S and 4_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 255 RMS= 56.1458 Dev= 30.06% S= 106.87 time= 2.51
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  12.43

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     950 steps. Energy=    -393.8807180       time=       3.50
 Minus side of path:                     902 steps. Energy=    -392.2471161       time=       2.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.8807180  1.7949         -392.0858184 0.16130         -392.2471161   9.867   9.723   5.017  28.904
        *NEW* (Placed in 11)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     15833.    
 decide> The unconnected minima in the chain and their distances are:
     7        8.00     4     5       24.84     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1046 Dev= 0.12% S= 8.01 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=   3.36

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     904 steps. Energy=    -385.4714823       time=       2.14
 Minus side of path:                     934 steps. Energy=    -385.5703004       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4714823 0.14839E-01     -385.4566432 0.11366         -385.5703004   1.016   1.013  39.900   3.634
        *NEW* (Placed in 12)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 5_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 254 RMS= 41.3158 Dev= 33.32% S= 117.60 time= 2.45
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   9.41

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     843 steps. Energy=    -393.2246716       time=       2.64
 Minus side of path:                     898 steps. Energy=    -393.3205684       time=       3.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2246716 0.15996E-01     -393.2086754 0.11189         -393.3205684   1.014   1.011  39.514   3.670
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     16123.    
 decide> The unconnected minima in the chain and their distances are:
     7        8.36    10     5       24.95     3 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0419 Dev= 0.09% S= 8.37 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.56

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     955 steps. Energy=    -385.5703004       time=       2.34
 Minus side of path:                     979 steps. Energy=    -385.4805894       time=       2.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5703004 0.20233         -385.3679663 0.11262         -385.4805894   8.509   8.365   2.264  64.038
        Known (#10)                                             Known (#7)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 3_S and 5_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 484 RMS= 152.3578 Dev= 12.31% S= 60.29 time= 4.76
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.21

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     994 steps. Energy=    -385.1349501       time=       3.29
 Minus side of path:                    1018 steps. Energy=    -384.7157708       time=       3.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1349501  3.4136         -381.7213856  2.9944         -384.7157708  24.432  14.628   2.037  71.195
        *NEW* (Placed in 15)                                    Known (#3)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3322.4    
 decide> The unconnected minima in the chain and their distances are:
     4       14.92    15 
 

 tryconnect> 140-iteration DNEB run for minima 4_F and 15_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 7.0130 Dev= 24.07% S= 18.88 time= 0.81
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.74

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     970 steps. Energy=    -385.2987159       time=       3.08
 Minus side of path:                     971 steps. Energy=    -385.1349501       time=       3.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2987159 0.38125         -384.9174612 0.21749         -385.1349501  15.417  14.923   6.312  22.973
        Known (#4)                                              Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -384.8119039 0.11211        -384.6997898 0.15981E-01    -384.7157708   1.046   1.043  39.999   3.625
  12     -384.7157708  2.9944        -381.7213856  3.4136        -385.1349501  24.432  14.628   2.037  71.195
  13     -385.1349501 0.21749        -384.9174612 0.38125        -385.2987159  15.417  14.923   6.312  22.973
   2     -385.2987159 0.14999E-01    -385.2837167 0.11337        -385.3970887   1.018   1.015  39.882   3.636
   7     -385.3970887 0.14134E-02    -385.3956753 0.17463        -385.5703004   1.615   1.607   2.834  51.162
  11     -385.5703004 0.20233        -385.3679663 0.11262        -385.4805894   8.509   8.365   2.264  64.038
   4     -385.4805894  1.8805        -383.6000531 0.87996        -384.4800083  15.679  15.474   2.906  49.900
   3     -384.4800083 0.34700E-01    -384.4453086 0.21685        -384.6621550   8.644   8.522   5.961  24.325

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

 Elapsed time=                               177.41
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             56537 time=          77.73 %= 43.8
 OPTIM> # of energy+gradient+Hessian calls=       754 time=           3.51 %=  2.0
