
 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)@comp23.ch.
                 Created on  5/28/12 at 13: 5:49 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=    -393.7903615     RMS force=    0.8939806970E-06
 OPTIM> Final energy  =    -388.1436370     RMS force=    0.9895757446E-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=     11972.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.88     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 210 RMS= 0.1964 Dev= 1.85% S= 24.35 time= 1.79
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.76

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1043 steps. Energy=    -390.9334808       time=       3.52
 Minus side of path:                    1046 steps. Energy=    -388.1436370       time=       4.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9334808  5.4814         -385.4521111  2.6915         -388.1436370  25.377  23.321   5.053  28.697
        *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=     711.12    
 decide> The unconnected minima in the chain and their distances are:
     3        8.93     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.4657 Dev= 1.31% S= 9.03 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   5.12

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     912 steps. Energy=    -390.9334808       time=       2.51
 Minus side of path:                    1469 steps. Energy=    -398.3674514       time=       8.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9334808 0.38173         -390.5517528  7.8157         -398.3674514  24.849  23.442   2.195  66.049
        Known (#3)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1422.2    
 decide> The unconnected minima in the chain and their distances are:
     3        8.93     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 3_F using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 700 RMS= 0.0427 Dev= 4.98% S= 11.27 time= 19.99
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   4.01
 isnewts> transition state is the same as number        2 energy=     -390.5517527755
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1482 steps. Energy=    -398.3674514       time=       7.75
 Minus side of path:                     942 steps. Energy=    -390.9334808       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.3674514  7.8157         -390.5517528 0.38173         -390.9334808  24.849  23.441   2.198  65.959
        Known (#4)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2133.4    
 decide> The unconnected minima in the chain and their distances are:
     3        8.93     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.0638 Dev= 5.49% S= 11.79 time= 26.28
 Following    1 images are candidates for TS:   21  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.54
 isnewts> transition state is the same as number        2 energy=     -390.5517527757
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     20642.    
 decide> The unconnected minima in the chain and their distances are:
     4       27.43     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 280 RMS= 0.3144 Dev= 0.71% S= 28.32 time= 3.25
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=  11.93

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     794 steps. Energy=    -399.3322132       time=       1.71
 Minus side of path:                     843 steps. Energy=    -399.2994549       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.3322132 0.65526E-01     -399.2666870 0.32768E-01     -399.2994549   1.119   1.106   6.587  22.014
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     18836.    
 decide> The unconnected minima in the chain and their distances are:
     4        5.34     6     6       26.53     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2030 Dev= 0.85% S= 5.43 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.73

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     843 steps. Energy=    -398.3674514       time=       2.39
 Minus side of path:                     860 steps. Energy=    -399.2994549       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.3674514 0.69472         -397.6727308  1.6267         -399.2994549   5.567   5.345  20.015   7.245
        Known (#4)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 6_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 245 RMS= 0.3670 Dev= 0.48% S= 27.24 time= 2.50
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.45
 isnewts> transition state is the same as number        4 energy=     -399.2666870392
 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:                     852 steps. Energy=    -399.2994549       time=       2.26
 Minus side of path:                     816 steps. Energy=    -399.3322132       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.2994549 0.32768E-01     -399.2666870 0.65526E-01     -399.3322132   1.119   1.106   6.587  22.014
        Known (#6)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     18701.    
 decide> The unconnected minima in the chain and their distances are:
     5       26.54     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 5_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 245 RMS= 0.2300 Dev= 1.20% S= 27.21 time= 2.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        176
 DNEB run yielded 1 true transition state(s) time=  15.58

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     918 steps. Energy=    -396.4590496       time=       2.90
 Minus side of path:                    1210 steps. Energy=    -399.2994549       time=       4.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.4590496 0.74179         -395.7172593  3.5822         -399.2994549  28.774  22.815   2.966  48.883
        *NEW* (Placed in 7)                                     Known (#6)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     23944.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.88     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.0483 Dev= 4.98% S= 31.46 time= 25.93
 Following    2 images are candidates for TS:   13   18  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=  13.00

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1058 steps. Energy=    -393.7533410       time=       4.18
 Minus side of path:                     961 steps. Energy=    -392.4696388       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7533410  1.6011         -392.1522724 0.31737         -392.4696388   8.139   6.996   2.816  51.495
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     920 steps. Energy=    -388.1436370       time=       2.35
 Minus side of path:                    1432 steps. Energy=    -392.7381821       time=       5.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1436370  2.6032         -385.5404358  7.1977         -392.7381821  32.595  25.570   2.974  48.756
        Known (#2)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     8654.8    
 decide> The unconnected minima in the chain and their distances are:
     3       17.85     9     9       14.38     1 
 

 tryconnect> 175-iteration DNEB run for minima 3_F and 9_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 175 RMS= 0.3228 Dev= 0.29% S= 17.89 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.81

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1059 steps. Energy=    -392.4696388       time=       4.51
 Minus side of path:                     915 steps. Energy=    -390.9334808       time=       3.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4696388  1.5834         -390.8861974 0.47283E-01     -390.9334808  19.668  17.847   2.043  70.966
        Known (#9)                                              Known (#3)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 9_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 140 RMS= 1.4617 Dev= 0.57% S= 14.57 time= 0.82
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.99

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     889 steps. Energy=    -393.8368296       time=       2.42
 Minus side of path:                     952 steps. Energy=    -394.0488006       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.8368296 0.35233E-03     -393.8364773 0.21232         -394.0488006   1.721   1.716   2.805  51.700
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1489.0    
 decide> The unconnected minima in the chain and their distances are:
     9        5.42    12    11       11.00     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.5230 Dev= 1.60% S= 5.59 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   4.58
 isnewts> transition state is the same as number        8 energy=     -392.1522723641
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1058 steps. Energy=    -393.7533410       time=       4.00
 Minus side of path:                     939 steps. Energy=    -392.4696388       time=       4.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7533410  1.6011         -392.1522724 0.31737         -392.4696388   8.139   6.996   2.815  51.506
        Known (#8)                                              Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 0.7483 Dev= 3.58% S= 11.03 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.36

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     929 steps. Energy=    -393.8368296       time=       3.27
 Minus side of path:                     896 steps. Energy=    -393.7895183       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.8368296 0.86306E-01     -393.7505234 0.38995E-01     -393.7895183   8.683   8.365   4.397  32.979
        Known (#11)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     257.28    
 decide> The unconnected minima in the chain and their distances are:
     9        5.99    11    13        3.48     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.6290 Dev= 1.59% S= 6.15 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.67
 isnewts> transition state is the same as number        8 energy=     -392.1522723659
 tryconnect> Will not repeat search for TS      1 same as TS      8

 tryconnect> 70-iteration DNEB run for minima 1_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.1396 Dev= 0.14% S= 3.48 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.82

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     907 steps. Energy=    -393.7903615       time=       2.78
 Minus side of path:                     890 steps. Energy=    -393.7895183       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7903615 0.36557E-01     -393.7538042 0.35714E-01     -393.7895183   3.548   3.480   2.242  64.679
        Known (#1)                                              Known (#13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     317.96    
 decide> The unconnected minima in the chain and their distances are:
     9        5.42    12 
 

 tryconnect> 420-iteration DNEB run for minima 9_F and 12_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 420 RMS= 0.0482 Dev= 3.64% S= 6.55 time= 7.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.21
 isnewts> transition state is the same as number        8 energy=     -392.1522723648
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     430.28    
 decide> The unconnected minima in the chain and their distances are:
     9        5.99    11 
 

 tryconnect> 455-iteration DNEB run for minima 9_F and 11_S using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 455 RMS= 2.4488 Dev= 4.83% S= 7.95 time= 8.28
 Following    3 images are candidates for TS:    1    3   13  
 Converged to TS (number of iterations):         69
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         39
 DNEB run yielded 3 true transition state(s) time=  13.66
 isnewts> transition state is the same as number        8 energy=     -392.1522723651
 tryconnect> Will not repeat search for TS      2 same as TS      8

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1345 steps. Energy=    -399.5486314       time=       5.95
 Minus side of path:                     979 steps. Energy=    -392.4696388       time=       3.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.5486314  8.1103         -391.4382891  1.0313         -392.4696388  35.392  30.154   2.829  51.247
        *NEW* (Placed in 14)                                    Known (#9)
 Unconnected minimum 14 found its way to F set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     936 steps. Energy=    -394.1063001       time=       3.29
 Minus side of path:                     932 steps. Energy=    -394.0488006       time=       3.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1063001 0.12984         -393.9764651 0.72336E-01     -394.0488006   7.179   6.944   2.479  58.494
        *NEW* (Placed in 15)                                    Known (#12)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     131.75    
 decide> The unconnected minima in the chain and their distances are:
     8        5.09    15 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1487 Dev= 0.31% S= 5.16 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   4.36

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     943 steps. Energy=    -393.7533410       time=       3.39
 Minus side of path:                     908 steps. Energy=    -394.1063001       time=       3.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7533410 0.83975         -392.9135926  1.1927         -394.1063001   5.223   5.089  19.733   7.348
        Known (#8)                                              Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  14     -393.7903615 0.36557E-01    -393.7538042 0.35714E-01    -393.7895183   3.548   3.480   2.242  64.679
  13     -393.7895183 0.38995E-01    -393.7505234 0.86306E-01    -393.8368296   8.683   8.365   4.397  32.979
  11     -393.8368296 0.35233E-03    -393.8364773 0.21232        -394.0488006   1.721   1.716   2.805  51.700
  16     -394.0488006 0.72336E-01    -393.9764651 0.12984        -394.1063001   7.179   6.944   2.479  58.494
  17     -394.1063001  1.1927        -392.9135926 0.83975        -393.7533410   5.223   5.089  19.733   7.348
   8     -393.7533410  1.6011        -392.1522724 0.31737        -392.4696388   8.139   6.996   2.816  51.495
  10     -392.4696388  1.5834        -390.8861974 0.47283E-01    -390.9334808  19.668  17.847   2.043  70.966
   1     -390.9334808  5.4814        -385.4521111  2.6915        -388.1436370  25.377  23.321   5.053  28.697

 Number of TS in the path       =      8
 Number of cycles               =     14

 Elapsed time=                               339.58
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            126366 time=         173.60 %= 51.1
 OPTIM> # of energy+gradient+Hessian calls=       910 time=           4.45 %=  1.3
