
 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 13: 4:30 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=    -383.8079168     RMS force=    0.8016975543E-06
 OPTIM> Final energy  =    -393.7596608     RMS force=    0.9172722294E-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=    0.36678E+06
 decide> The unconnected minima in the chain and their distances are:
     2       71.58     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 2_F using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3663.575850    
 Double-ended search iterations= 1065 RMS= 1.5667 Dev= 0.14% S= 74.29 time= 27.66
 Following    2 images are candidates for TS:   10   15  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  33.79

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     924 steps. Energy=    -392.8358819       time=       2.87
 Minus side of path:                     978 steps. Energy=    -393.7596608       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.8358819  2.3336         -390.5022386  3.2574         -393.7596608   5.876   5.218  32.740   4.429
        *NEW* (Placed in 3)                                     Known (#2)
 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=    0.35162E+06
 decide> The unconnected minima in the chain and their distances are:
     3       70.58     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 3_F using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      697.3792467    
 Double-ended search iterations= 873 RMS= 1.8905 Dev= 0.11% S= 73.05 time= 23.07
 Following    3 images are candidates for TS:   10   12   14  
 Converged to TS (number of iterations):        127
 Converged to TS (number of iterations):        189
 Converged to TS (number of iterations):        164
 DNEB run yielded 3 true transition state(s) time=  47.89

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     987 steps. Energy=    -389.9844451       time=       3.76
 Minus side of path:                    1368 steps. Energy=    -392.8358819       time=       6.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9844451 0.84029E-03     -389.9836049  2.8523         -392.8358819  22.066  21.535   3.694  39.249
        *NEW* (Placed in 4)                                     Known (#3)
 Unconnected minimum 4 found its way to F set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     907 steps. Energy=    -392.8358819       time=       2.30
 Minus side of path:                     777 steps. Energy=    -392.3889790       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.8358819 0.44712         -392.3887668 0.21227E-03     -392.3889790   9.543   9.534   2.760  52.544
        Known (#3)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     811 steps. Energy=    -392.6761986       time=       2.31
 Minus side of path:                     934 steps. Energy=    -392.8358819       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6761986 0.71854E-03     -392.6754800 0.16040         -392.8358819   1.349   1.343   4.309  33.650
        *NEW* (Placed in 6)                                     Known (#3)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.21839E+06
 decide> The unconnected minima in the chain and their distances are:
     4       60.22     1 
 

 tryconnect> 630-iteration DNEB run for minima 1_S and 4_F using 18 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2870.507541    
 Double-ended search iterations= 917 RMS= 0.8884 Dev= 0.08% S= 61.16 time= 20.03
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        170
 DNEB run yielded 1 true transition state(s) time=  21.99

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1728 steps. Energy=    -392.8358819       time=       9.83
 Minus side of path:                    1075 steps. Energy=    -390.3370543       time=       4.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.8358819  3.8086         -389.0273138  1.3097         -390.3370543  65.555  60.187   2.278  63.645
        Known (#3)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.11991E+06
 decide> The unconnected minima in the chain and their distances are:
     7       49.31     1 
 

 tryconnect> 490-iteration DNEB run for minima 1_S and 7_F using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      732.2482091    
 Double-ended search iterations= 702 RMS= 0.5689 Dev= 0.04% S= 50.00 time= 11.83
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        152
 DNEB run yielded 1 true transition state(s) time=  11.85

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1338 steps. Energy=    -389.0541329       time=       4.94
 Minus side of path:                    1809 steps. Energy=    -392.8358819       time=      10.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0541329  6.4087         -382.6454297  10.190         -392.8358819  87.017  64.045   2.559  56.654
        *NEW* (Placed in 8)                                     Known (#3)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.15105E+06
 decide> The unconnected minima in the chain and their distances are:
     8       53.26     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 8_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1678.326308    
 Double-ended search iterations= 851 RMS= 2.7123 Dev= 0.04% S= 54.06 time= 15.53
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   8.58

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1617 steps. Energy=    -389.0541329       time=      10.33
 Minus side of path:                     963 steps. Energy=    -383.6953137       time=       3.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0541329  5.3657         -383.6884686 0.68451E-02     -383.6953137  36.335  34.520   1.742  83.216
        Known (#8)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     11109.    
 decide> The unconnected minima in the chain and their distances are:
     9       22.31     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 9_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 210 RMS= 0.1152 Dev= 1.06% S= 22.40 time= 1.51
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.61

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1092 steps. Energy=    -383.6953137       time=       3.00
 Minus side of path:                    1033 steps. Energy=    -383.8079168       time=       2.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.6953137 0.41825         -383.2770669 0.53085         -383.8079168  27.845  22.352   1.848  78.445
        Known (#9)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -383.8079168 0.53085        -383.2770669 0.41825        -383.6953137  27.845  22.352   1.848  78.445
   7     -383.6953137 0.68451E-02    -383.6884686  5.3657        -389.0541329  36.335  34.520   1.742  83.216
   6     -389.0541329  6.4087        -382.6454297  10.190        -392.8358819  87.017  64.045   2.559  56.654
   1     -392.8358819  2.3336        -390.5022386  3.2574        -393.7596608   5.876   5.218  32.740   4.429

 Number of TS in the path       =      4
 Number of cycles               =      6

 Elapsed time=                               303.30
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            112599 time=         135.76 %= 44.8
 OPTIM> # of energy+gradient+Hessian calls=      1242 time=           6.27 %=  2.1
