
 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)@comp31.ch.
                 Created on  5/28/12 at 12:47:44 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=    -384.3978465     RMS force=    0.8441701754E-06
 OPTIM> Final energy  =    -382.6655446     RMS force=    0.9318835262E-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=    0.23345E+06
 decide> The unconnected minima in the chain and their distances are:
     2       61.57     1 
 

 tryconnect> 630-iteration DNEB run for minima 1_S and 2_F using 18 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2142.016923    
 Double-ended search iterations= 972 RMS= 1.5303 Dev= 0.10% S= 63.43 time= 20.80
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.79

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     981 steps. Energy=    -382.3484651       time=       2.66
 Minus side of path:                     988 steps. Energy=    -382.4420402       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3484651 0.16754E-01     -382.3317110 0.11033         -382.4420402   1.028   1.025  39.015   3.717
        *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=     74204.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.03     3     4       36.78     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 280 RMS= 0.3061 Dev= 0.11% S= 29.18 time= 2.61
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   5.06

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1009 steps. Energy=    -382.6655446       time=       3.18
 Minus side of path:                     992 steps. Energy=    -382.5675163       time=       3.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.6655446 0.11298         -382.5525599 0.14956E-01     -382.5675163   1.025   1.022  37.370   3.880
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 4_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      161.3578309    
 Double-ended search iterations= 385 RMS= 0.5687 Dev= 0.45% S= 37.03 time= 5.21
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   8.25

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     995 steps. Energy=    -384.3978465       time=       2.55
 Minus side of path:                     984 steps. Energy=    -384.4511041       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3978465 0.30592E-01     -384.3672544 0.83850E-01     -384.4511041   2.800   2.776   3.089  46.937
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     74181.    
 decide> The unconnected minima in the chain and their distances are:
     5       29.08     3     4       36.74     6 
 

 tryconnect> 280-iteration DNEB run for minima 3_U and 5_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 280 RMS= 0.1458 Dev= 0.39% S= 29.20 time= 2.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   5.13

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1033 steps. Energy=    -382.5675163       time=       3.85
 Minus side of path:                    1026 steps. Energy=    -382.3484651       time=       4.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.5675163 0.44255         -382.1249661 0.22350         -382.3484651  29.525  29.088   1.914  75.755
        Known (#5)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 4_F and 6_S using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      60.81406943    
 Double-ended search iterations= 385 RMS= 0.6342 Dev= 0.30% S= 37.13 time= 5.16
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.50

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1014 steps. Energy=    -382.5637526       time=       3.27
 Minus side of path:                    1012 steps. Energy=    -382.5344450       time=       3.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.5637526 0.63551E-01     -382.5002012 0.34244E-01     -382.5344450   2.238   1.995   2.612  55.517
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     25862.    
 decide> The unconnected minima in the chain and their distances are:
     4       11.44     7     8       28.99     1 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.2366 Dev= 0.65% S= 11.46 time= 0.38
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.65

 tryconnect> 280-iteration DNEB run for minima 1_S and 8_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 280 RMS= 0.2291 Dev= 0.38% S= 29.26 time= 2.72
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   7.54
 isnewts> transition state is the same as number        3 energy=     -384.3672544471
 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:                     997 steps. Energy=    -384.3978465       time=       2.73
 Minus side of path:                     981 steps. Energy=    -384.4511041       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3978465 0.30592E-01     -384.3672544 0.83850E-01     -384.4511041   2.800   2.776   3.089  46.937
        Known (#1)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     26349.    
 decide> The unconnected minima in the chain and their distances are:
     3       11.52     7     8       29.17     6 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.1688 Dev= 0.17% S= 11.54 time= 0.37
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.61

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     993 steps. Energy=    -382.6442544       time=       2.73
 Minus side of path:                     987 steps. Energy=    -382.5504282       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.6442544 0.11049         -382.5337671 0.16661E-01     -382.5504282   1.028   1.025  39.085   3.710
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 6_S and 8_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 280 RMS= 0.4042 Dev= 0.18% S= 29.46 time= 2.67
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   7.89

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1397 steps. Energy=    -384.3978465       time=       5.77
 Minus side of path:                     985 steps. Energy=    -382.2829759       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3978465  3.5457         -380.8521784  1.4308         -382.2829759  32.829  30.712   1.626  89.176
        Known (#1)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     6748.2    
 decide> The unconnected minima in the chain and their distances are:
     4       18.90    11 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 11_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 175 RMS= 0.2694 Dev= 0.39% S= 19.00 time= 1.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  10.81

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1149 steps. Energy=    -382.6442544       time=       3.83
 Minus side of path:                     961 steps. Energy=    -382.0731062       time=       3.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.6442544 0.61315         -382.0311062 0.42000E-01     -382.0731062  19.583  19.129   1.942  74.682
        Known (#9)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     49.641    
 decide> The unconnected minima in the chain and their distances are:
     4        3.29     9    12        2.42    11 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0421 Dev= 0.48% S= 3.29 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   4.93

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     986 steps. Energy=    -382.6442544       time=       2.83
 Minus side of path:                     971 steps. Energy=    -382.4420402       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.6442544 0.21985         -382.4244077 0.17632E-01     -382.4420402   3.312   3.286   3.055  47.471
        Known (#9)                                              Known (#4)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0376 Dev= 0.30% S= 2.43 time= 0.17
 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=   4.37

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     974 steps. Energy=    -382.2829759       time=       2.77
 Minus side of path:                     961 steps. Energy=    -382.0731062       time=       2.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.2829759 0.21581         -382.0671689 0.59373E-02     -382.0731062   2.451   2.420   6.692  21.667
        Known (#11)                                             Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -384.3978465  3.5457        -380.8521784  1.4308        -382.2829759  32.829  30.712   1.626  89.176
  11     -382.2829759 0.21581        -382.0671689 0.59373E-02    -382.0731062   2.451   2.420   6.692  21.667
   9     -382.0731062 0.42000E-01    -382.0311062 0.61315        -382.6442544  19.583  19.129   1.942  74.682
  10     -382.6442544 0.21985        -382.4244077 0.17632E-01    -382.4420402   3.312   3.286   3.055  47.471
   1     -382.4420402 0.11033        -382.3317110 0.16754E-01    -382.3484651   1.028   1.025  39.015   3.717
   4     -382.3484651 0.22350        -382.1249661 0.44255        -382.5675163  29.525  29.088   1.914  75.755
   2     -382.5675163 0.14956E-01    -382.5525599 0.11298        -382.6655446   1.025   1.022  37.370   3.880

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

 Elapsed time=                               204.98
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             73121 time=          84.52 %= 41.2
 OPTIM> # of energy+gradient+Hessian calls=       790 time=           3.67 %=  1.8
