
 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)@comp28.ch.
                 Created on  5/28/12 at 13:11:22 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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -388.7877538     RMS force=    0.9570138384E-06
 OPTIM> Final energy  =    -381.1071125     RMS force=    0.9892965902E-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=     97309.    
 decide> The unconnected minima in the chain and their distances are:
     2       46.00     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0698 Dev= 4.06% S= 55.65 time= 7.23
 Following    2 images are candidates for TS:    3   10  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=   9.61

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1779 steps. Energy=    -397.5213862       time=      10.76
 Minus side of path:                    1036 steps. Energy=    -385.2637368       time=       3.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5213862  12.836         -384.6856012 0.57814         -385.2637368  62.236  47.191   1.902  76.237
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1070 steps. Energy=    -385.7848306       time=       3.90
 Minus side of path:                    1036 steps. Energy=    -381.3226583       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7848306  6.8574         -378.9274267  2.3952         -381.3226583  37.532  34.240   1.735  83.594
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     25056.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.56     6     5       29.24     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0232 Dev= 0.05% S= 3.57 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.71

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     984 steps. Energy=    -381.1604994       time=       2.93
 Minus side of path:                     990 steps. Energy=    -381.2537041       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1604994 0.16828E-01     -381.1436711 0.11003         -381.2537041   1.036   1.033  39.662   3.656
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 5_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1877 Dev= 1.61% S= 32.45 time= 2.94
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):        141
 DNEB run yielded 2 true transition state(s) time=  21.67
 isnewts> transition state is the same as number        1 energy=     -384.6856012192
 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:                    1054 steps. Energy=    -385.2637368       time=       4.38
 Minus side of path:                    1775 steps. Energy=    -397.5213862       time=      13.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2637368 0.57814         -384.6856012  12.836         -397.5213862  62.208  47.148   1.834  79.054
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1016 steps. Energy=    -385.2027462       time=       3.84
 Minus side of path:                    1174 steps. Energy=    -385.2637368       time=       5.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2027462  1.6478         -383.5549209  1.7088         -385.2637368  36.309  33.304   2.171  66.777
        *NEW* (Placed in 9)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     14940.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.56     6     5       18.39     9     4       20.51     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 6_U using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0160 Dev= 4.09% S= 4.02 time= 2.72
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.73

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     953 steps. Energy=    -381.1071125       time=       2.89
 Minus side of path:                    1012 steps. Energy=    -381.2003065       time=       3.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1071125 0.16836E-01     -381.0902763 0.11003         -381.2003065   1.037   1.034  39.542   3.667
        Known (#2)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 5_U and 9_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2822 Dev= 0.59% S= 20.27 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.72

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     956 steps. Energy=    -384.6723876       time=       3.48
 Minus side of path:                     977 steps. Energy=    -385.2027462       time=       4.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6723876  2.5919         -382.0804765  3.1223         -385.2027462   6.025   5.275  35.747   4.056
        *NEW* (Placed in 11)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0866 Dev= 0.29% S= 21.09 time= 1.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   9.38

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1004 steps. Energy=    -388.2900369       time=       3.61
 Minus side of path:                     990 steps. Energy=    -389.1847253       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2900369  2.2656         -386.0244013  3.1603         -389.1847253  14.227  11.595   3.598  40.304
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     18709.    
 decide> The unconnected minima in the chain and their distances are:
    10        3.27     6     5       17.66    11     9       23.62     1 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0240 Dev= 0.03% S= 3.27 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.66

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     997 steps. Energy=    -381.2537041       time=       3.05
 Minus side of path:                     997 steps. Energy=    -381.2003065       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2537041 0.56485E-01     -381.1972192 0.30873E-02     -381.2003065   2.379   2.365   2.359  61.458
        Known (#8)                                              Known (#10)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 5_U and 11_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 2.4444 Dev= 0.69% S= 19.44 time= 1.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   5.58

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1168 steps. Energy=    -384.7638909       time=       3.11
 Minus side of path:                    1015 steps. Energy=    -384.6723876       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  1.6935         -383.0704396  1.6019         -384.6723876  36.928  33.781   2.176  66.650
        *NEW* (Placed in 14)                                    Known (#11)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 9_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2604 Dev= 2.47% S= 26.42 time= 2.20
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         49
 DNEB run yielded 2 true transition state(s) time=   8.79

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     952 steps. Energy=    -388.4225296       time=       2.19
 Minus side of path:                     922 steps. Energy=    -388.5474093       time=       2.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4225296 0.32490         -388.0976334 0.44978         -388.5474093   6.000   5.737   2.587  56.049
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     957 steps. Energy=    -385.2027462       time=       2.75
 Minus side of path:                    1032 steps. Energy=    -389.3543979       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2027462 0.39792E-01     -385.1629539  4.1914         -389.3543979  14.967  14.596   4.853  29.880
        Known (#9)                                              *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 17 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     20187.    
 decide> The unconnected minima in the chain and their distances are:
    10        3.27     6     5       17.66    11    17       20.85    15    15        3.71     1 
 

 tryconnect> 245-iteration DNEB run for minima 6_U and 10_F using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0111 Dev= 1.02% S= 3.43 time= 2.01
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.92
 isnewts> transition state is the same as number        9 energy=     -381.1972191804
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     998 steps. Energy=    -381.2537041       time=       2.21
 Minus side of path:                     983 steps. Energy=    -381.2003065       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2537041 0.56485E-01     -381.1972192 0.30873E-02     -381.2003065   2.379   2.365   2.359  61.465
        Known (#8)                                              Known (#10)
 Alternative path found between members of the F set.

 tryconnect> 805-iteration DNEB run for minima 5_U and 11_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0356 Dev= 7.18% S= 26.96 time= 22.06
 Following    3 images are candidates for TS:    1    7   11  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         35
 DNEB run yielded 3 true transition state(s) time=  10.96

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     967 steps. Energy=    -385.8338989       time=       2.10
 Minus side of path:                     976 steps. Energy=    -385.8539327       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8338989 0.88077E-02     -385.8250911 0.28842E-01     -385.8539327   1.348   1.345   2.690  53.899
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1219 steps. Energy=    -384.7638909       time=       3.16
 Minus side of path:                    1018 steps. Energy=    -385.8338989       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  2.6360         -382.1278952  3.7060         -385.8338989  29.337  28.739   2.389  60.688
        Known (#14)                                             Known (#18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1165 steps. Energy=    -384.7638909       time=       2.91
 Minus side of path:                    1006 steps. Energy=    -384.6723876       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  1.7243         -383.0395543  1.6328         -384.6723876  37.416  33.786   2.179  66.559
        Known (#14)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 15_U and 17_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1793 Dev= 0.89% S= 22.97 time= 1.65
 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=  16.69

 tryconnect> 70-iteration DNEB run for minima 1_S and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0739 Dev= 0.04% S= 3.72 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.85

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     916 steps. Energy=    -388.4225296       time=       1.96
 Minus side of path:                     953 steps. Energy=    -388.7877538       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4225296 0.12012E-01     -388.4105178 0.37724         -388.7877538   3.828   3.715   3.704  39.152
        Known (#15)                                             Known (#1)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     9343.0    
 decide> The unconnected minima in the chain and their distances are:
    10        3.27     6     5        1.51    18    14       20.98     1 
 

 tryconnect> 490-iteration DNEB run for minima 6_U and 10_F using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.2981058282    
 Double-ended search iterations= 490 RMS= 0.0056 Dev= 4.65% S= 4.11 time= 7.85
 Following    2 images are candidates for TS:   11   14  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   5.96
 isnewts> transition state is the same as number        9 energy=     -381.1972191786
 tryconnect> Will not repeat search for TS      2 same as TS      9

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     969 steps. Energy=    -381.3226583       time=       2.06
 Minus side of path:                    1020 steps. Energy=    -381.2537041       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3226583 0.87218E-01     -381.2354402 0.18264E-01     -381.2537041   5.134   5.096   1.788  81.119
        Known (#6)                                              Known (#8)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0290 Dev= 0.09% S= 1.52 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.69

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     976 steps. Energy=    -385.8338989       time=       2.14
 Minus side of path:                     968 steps. Energy=    -385.7848306       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8338989 0.78591E-01     -385.7553083 0.29522E-01     -385.7848306   1.545   1.515   9.851  14.719
        Known (#18)                                             Known (#5)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 14_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1072 Dev= 0.55% S= 22.14 time= 1.59
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   7.05
 isnewts> transition state is the same as number        8 energy=     -386.0244012536
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     983 steps. Energy=    -388.2708209       time=       2.29
 Minus side of path:                     990 steps. Energy=    -389.1847253       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2708209  2.2464         -386.0244013  3.1603         -389.1847253  13.613  11.924   3.477  41.700
        *NEW* (Placed in 20)                                    Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     9520.4    
 decide> The unconnected minima in the chain and their distances are:
    17       21.19    16 
 

 tryconnect> 210-iteration DNEB run for minima 16_S and 17_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1412 Dev= 0.43% S= 23.14 time= 1.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.11
 isnewts> transition state is the same as number       11 energy=     -388.0976334195
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     945 steps. Energy=    -388.4225296       time=       2.10
 Minus side of path:                     946 steps. Energy=    -388.5474093       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4225296 0.32490         -388.0976334 0.44978         -388.5474093   6.000   5.737   2.587  56.040
        Known (#15)                                             Known (#16)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     9940.3    
 decide> The unconnected minima in the chain and their distances are:
     9       21.50    16 
 

 tryconnect> 210-iteration DNEB run for minima 9_F and 16_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.4994 Dev= 1.06% S= 23.82 time= 1.63
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   4.74
 isnewts> transition state is the same as number       11 energy=     -388.0976334196
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     10450.    
 decide> The unconnected minima in the chain and their distances are:
    17       21.86     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 17_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1268 Dev= 1.24% S= 23.87 time= 1.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   5.98
 isnewts> transition state is the same as number       11 energy=     -388.0976334196
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     10629.    
 decide> The unconnected minima in the chain and their distances are:
     9       21.99    15 
 

 tryconnect> 210-iteration DNEB run for minima 9_F and 15_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.5851 Dev= 0.78% S= 23.83 time= 1.64
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   4.78
 isnewts> transition state is the same as number       11 energy=     -388.0976334196
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     12191.    
 decide> The unconnected minima in the chain and their distances are:
     4       23.02    15 
 

 tryconnect> 210-iteration DNEB run for minima 4_F and 15_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1228 Dev= 0.71% S= 23.87 time= 1.60
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   4.79
 isnewts> transition state is the same as number        1 energy=     -384.6856012194
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     12731.    
 decide> The unconnected minima in the chain and their distances are:
    14       23.35    15 
 

 tryconnect> 245-iteration DNEB run for minima 14_F and 15_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1061 Dev= 0.89% S= 25.39 time= 2.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   4.55

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1890 steps. Energy=    -397.0054259       time=       7.69
 Minus side of path:                    1043 steps. Energy=    -384.7638909       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.0054259  12.777         -384.2282466 0.53564         -384.7638909  62.821  46.777   1.908  76.003
        *NEW* (Placed in 21)                                    Known (#14)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     13280.    
 decide> The unconnected minima in the chain and their distances are:
    11       23.68    16 
 

 tryconnect> 245-iteration DNEB run for minima 11_F and 16_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1698 Dev= 1.60% S= 27.81 time= 2.19
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):        102
 Converged to TS (number of iterations):         54
 DNEB run yielded 2 true transition state(s) time=  12.28
 isnewts> transition state is the same as number       11 energy=     -388.0976334194
 tryconnect> Will not repeat search for TS      2 same as TS     11

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     932 steps. Energy=    -388.7379305       time=       2.04
 Minus side of path:                    1013 steps. Energy=    -388.6209041       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7379305 0.38462         -388.3533137 0.26759         -388.6209041  21.294  20.578   2.342  61.924
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 23 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     6678.0    
 decide> The unconnected minima in the chain and their distances are:
    17        9.13    23    23       18.09    16 
 

 tryconnect> 70-iteration DNEB run for minima 17_F and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2981 Dev= 0.24% S= 9.37 time= 0.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   4.86

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     964 steps. Energy=    -388.6429183       time=       2.14
 Minus side of path:                     993 steps. Energy=    -388.6209041       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6429183 0.30175E-01     -388.6127432 0.81609E-02     -388.6209041   2.514   2.510   3.141  46.169
        *NEW* (Placed in 24)                                    Known (#23)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 16_S and 23_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1715 Dev= 1.48% S= 20.53 time= 1.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   3.96
 isnewts> transition state is the same as number       11 energy=     -388.0976334196
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 24 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     7142.6    
 decide> The unconnected minima in the chain and their distances are:
    17        7.34    24    23       18.90    15 
 

 tryconnect> 70-iteration DNEB run for minima 17_F and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2880 Dev= 0.25% S= 7.66 time= 0.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.68

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     952 steps. Energy=    -388.7229229       time=       2.09
 Minus side of path:                     973 steps. Energy=    -388.6429183       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7229229 0.10564         -388.6172810 0.25637E-01     -388.6429183   4.556   4.508   2.130  68.068
        *NEW* (Placed in 25)                                    Known (#24)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 15_S and 23_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2014 Dev= 1.13% S= 21.14 time= 1.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   4.88
 isnewts> transition state is the same as number       11 energy=     -388.0976334196
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 25 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     7452.4    
 decide> The unconnected minima in the chain and their distances are:
    17        4.91    25    24       19.43    16 
 

 tryconnect> 70-iteration DNEB run for minima 17_F and 25_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2900 Dev= 0.85% S= 5.33 time= 0.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.18

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     974 steps. Energy=    -389.3543979       time=       2.17
 Minus side of path:                     989 steps. Energy=    -388.7229229       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.3543979  3.1853         -386.1690833  2.5538         -388.7229229   5.720   4.911  17.309   8.377
        Known (#17)                                             Known (#25)
 Unconnected minimum 25 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 16_S and 24_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2176 Dev= 0.66% S= 21.72 time= 1.17
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   4.97

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     941 steps. Energy=    -386.3326824       time=       2.05
 Minus side of path:                    1049 steps. Energy=    -389.3543979       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3326824 0.62097         -385.7117137  3.6427         -389.3543979  17.884  16.906   6.505  22.292
        *NEW* (Placed in 26)                                    Known (#17)
 Unconnected minimum 26 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 26 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1142.9    
 decide> The unconnected minima in the chain and their distances are:
    26       10.46     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 26_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6445 Dev= 0.55% S= 10.69 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.85

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     954 steps. Energy=    -388.4225296       time=       2.10
 Minus side of path:                     947 steps. Energy=    -386.3326824       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4225296  3.9986         -384.4239610  1.9087         -386.3326824  11.258  10.487   2.844  50.976
        Known (#15)                                             Known (#26)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  17     -388.7877538 0.37724        -388.4105178 0.12012E-01    -388.4225296   3.828   3.715   3.704  39.152
  28     -388.4225296  3.9986        -384.4239610  1.9087        -386.3326824  11.258  10.487   2.844  50.976
  27     -386.3326824 0.62097        -385.7117137  3.6427        -389.3543979  17.884  16.906   6.505  22.292
  12     -389.3543979  4.1914        -385.1629539 0.39792E-01    -385.2027462  14.967  14.596   4.853  29.880
   7     -385.2027462  3.1223        -382.0804765  2.5919        -384.6723876   6.025   5.275  35.747   4.056
  10     -384.6723876  1.6019        -383.0704396  1.6935        -384.7638909  36.928  33.781   2.176  66.650
  15     -384.7638909  2.6360        -382.1278952  3.7060        -385.8338989  29.337  28.739   2.389  60.688
  19     -385.8338989 0.78591E-01    -385.7553083 0.29522E-01    -385.7848306   1.545   1.515   9.851  14.719
   2     -385.7848306  6.8574        -378.9274267  2.3952        -381.3226583  37.532  34.240   1.735  83.594
  18     -381.3226583 0.87218E-01    -381.2354402 0.18264E-01    -381.2537041   5.134   5.096   1.788  81.119
   9     -381.2537041 0.56485E-01    -381.1972192 0.30873E-02    -381.2003065   2.379   2.365   2.359  61.458
   6     -381.2003065 0.11003        -381.0902763 0.16836E-01    -381.1071125   1.037   1.034  39.542   3.667

 Number of TS in the path       =     12
 Number of cycles               =     17

 Elapsed time=                               438.66
 OPTIM> # of energy calls=                        368 time=           0.43 %=  0.1
 OPTIM> # of energy+gradient calls=            155485 time=         183.94 %= 41.9
 OPTIM> # of energy+gradient+Hessian calls=      1885 time=           7.30 %=  1.7
