
 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 12:41:48 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=    -382.0473891     RMS force=    0.9699126906E-06
 OPTIM> Final energy  =    -380.7171662     RMS force=    0.9397297051E-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=     43063.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.05     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3623494974    
 Double-ended search iterations= 350 RMS= 0.1389 Dev= 5.00% S= 43.50 time= 4.09
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.61

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     986 steps. Energy=    -383.9027703       time=       3.00
 Minus side of path:                     969 steps. Energy=    -380.9853352       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9027703  3.8456         -380.0572136 0.92812         -380.9853352  10.144   8.938  29.253   4.957
        *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=     35881.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.59     3     3       27.59     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 3_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0856 Dev= 1.48% S= 27.99 time= 2.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        156
 DNEB run yielded 1 true transition state(s) time=  15.14

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1025 steps. Energy=    -380.7171662       time=       3.44
 Minus side of path:                    1099 steps. Energy=    -381.7400454       time=       4.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7171662 0.48812         -380.2290491  1.5110         -381.7400454  44.443  40.590   1.896  76.478
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 280 RMS= 0.1755 Dev= 1.86% S= 30.36 time= 2.65
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        164
 DNEB run yielded 1 true transition state(s) time=  17.94

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1631 steps. Energy=    -388.8184489       time=      11.05
 Minus side of path:                    1218 steps. Energy=    -381.2179153       time=       4.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8184489  8.6632         -380.1552541  1.0627         -381.2179153  60.369  55.659   2.155  67.276
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     35332.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.76     7     7        5.57     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 7_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 315 RMS= 0.1715 Dev= 3.03% S= 38.34 time= 3.32
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.49

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2225 Dev= 0.22% S= 6.02 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.46

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     990 steps. Energy=    -381.2179153       time=       3.87
 Minus side of path:                    1172 steps. Energy=    -382.9619127       time=       4.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2179153 0.25995E-02     -381.2153158  1.7466         -382.9619127  28.229  27.074   2.069  70.089
        Known (#7)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     13757.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.76     8     7        5.57     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 8_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.1869 Dev= 1.44% S= 26.65 time= 2.09
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.42

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1078 steps. Energy=    -383.7841128       time=       2.54
 Minus side of path:                     979 steps. Energy=    -380.7171662       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7841128  3.8783         -379.9058591 0.81131         -380.7171662  30.476  27.499  13.136  11.039
        *NEW* (Placed in 9)                                     Known (#2)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 420-iteration DNEB run for minima 1_S and 7_U using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0074 Dev= 4.44% S= 8.14 time= 5.54
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.78

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1028 steps. Energy=    -381.2179153       time=       2.27
 Minus side of path:                    1006 steps. Energy=    -382.0473891       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2179153  2.3851         -378.8328037  3.2146         -382.0473891   6.248   5.573  33.180   4.370
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     158.54    
 decide> The unconnected minima in the chain and their distances are:
     9        5.41     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2620 Dev= 0.23% S= 5.90 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   6.55

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1066 steps. Energy=    -383.9676579       time=       2.53
 Minus side of path:                    1002 steps. Energy=    -382.9619127       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9676579  1.5063         -382.4613345 0.50058         -382.9619127  44.093  40.066   2.066  70.181
        *NEW* (Placed in 10)                                    Known (#8)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     262.08    
 decide> The unconnected minima in the chain and their distances are:
     9        4.84     4     3        5.29     8 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1430 Dev= 0.37% S= 5.18 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.05

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     979 steps. Energy=    -383.7841128       time=       2.13
 Minus side of path:                     946 steps. Energy=    -380.9853352       time=       2.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7841128  3.5603         -380.2238166 0.76152         -380.9853352   5.522   4.846  41.544   3.490
        Known (#9)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_F and 8_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2208 Dev= 0.53% S= 5.86 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.13
 isnewts> transition state is the same as number        7 energy=     -382.4613345084
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1051 steps. Energy=    -383.9676579       time=       3.81
 Minus side of path:                    1013 steps. Energy=    -382.9619127       time=       3.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9676579  1.5063         -382.4613345 0.50058         -382.9619127  44.090  40.060   2.069  70.097
        Known (#10)                                             Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     294.78    
 decide> The unconnected minima in the chain and their distances are:
     4        6.66     8 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 8_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5359 Dev= 0.37% S= 7.48 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=   9.53

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1053 steps. Energy=    -382.0253105       time=       2.61
 Minus side of path:                    1007 steps. Energy=    -380.9853352       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0253105  1.5376         -380.4877113 0.49762         -380.9853352  43.468  39.438   1.947  74.469
        *NEW* (Placed in 11)                                    Known (#4)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     296.74    
 decide> The unconnected minima in the chain and their distances are:
     3        5.29     8 
 

 tryconnect> 420-iteration DNEB run for minima 3_F and 8_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 420 RMS= 0.2101 Dev= 2.26% S= 6.87 time= 5.88
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.43

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     952 steps. Energy=    -383.9027703       time=       2.19
 Minus side of path:                     982 steps. Energy=    -384.0274992       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9027703  4.8132         -379.0895812  4.9379         -384.0274992   6.430   5.625  35.383   4.098
        Known (#3)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     317.09    
 decide> The unconnected minima in the chain and their distances are:
     9        5.41     8 
 

 tryconnect> 420-iteration DNEB run for minima 8_S and 9_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0116 Dev= 3.80% S= 7.91 time= 6.00
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     984 steps. Energy=    -382.9619127       time=       3.38
 Minus side of path:                     995 steps. Energy=    -383.7841128       time=       4.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9619127  2.3915         -380.5704510  3.2137         -383.7841128   6.112   5.413  33.108   4.380
        Known (#8)                                              Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -382.0473891  3.2146        -378.8328037  2.3851        -381.2179153   6.248   5.573  33.180   4.370
   4     -381.2179153 0.25995E-02    -381.2153158  1.7466        -382.9619127  28.229  27.074   2.069  70.089
  12     -382.9619127  2.3915        -380.5704510  3.2137        -383.7841128   6.112   5.413  33.108   4.380
   5     -383.7841128  3.8783        -379.9058591 0.81131        -380.7171662  30.476  27.499  13.136  11.039

 Number of TS in the path       =      4
 Number of cycles               =      9

 Elapsed time=                               221.28
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             68416 time=          78.49 %= 35.5
 OPTIM> # of energy+gradient+Hessian calls=      1075 time=           5.16 %=  2.3
