
 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)@comp33.ch.
                 Created on  5/28/12 at 12:33:21 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=    -386.1053788     RMS force=    0.9501329568E-06
 OPTIM> Final energy  =    -396.8219334     RMS force=    0.7851346602E-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=     52419.    
 decide> The unconnected minima in the chain and their distances are:
     2       37.43     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 2_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0480 Dev= 1.25% S= 46.24 time= 5.82
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   8.88

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     942 steps. Energy=    -387.2365477       time=       3.24
 Minus side of path:                     924 steps. Energy=    -388.5691851       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2365477 0.34501         -386.8915351  1.6777         -388.5691851   7.863   6.926   5.077  28.563
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     48706.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.43     3     3       36.23     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2792 Dev= 0.84% S= 11.76 time= 0.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   6.15

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     877 steps. Energy=    -388.5691851       time=       3.10
 Minus side of path:                     896 steps. Energy=    -388.5631391       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5691851 0.56192E-01     -388.5129926 0.50147E-01     -388.5631391   1.089   1.080   6.007  24.140
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 3_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0558 Dev= 0.61% S= 40.78 time= 4.79
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        231
 DNEB run yielded 1 true transition state(s) time=  20.01

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     959 steps. Energy=    -389.9957168       time=       3.36
 Minus side of path:                    1010 steps. Energy=    -390.3044736       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9957168 0.82905         -389.1666716  1.1378         -390.3044736  16.353  14.187   3.284  44.157
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     54511.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.05     5     5       37.68     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2375 Dev= 0.95% S= 10.61 time= 0.44
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    3  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   7.06

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     922 steps. Energy=    -397.1770852       time=       2.37
 Minus side of path:                     972 steps. Energy=    -396.8219334       time=       2.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.1770852  2.1269         -395.0502238  1.7717         -396.8219334  18.142  17.573   3.641  39.819
        *NEW* (Placed in 8)                                     Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 5_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0794 Dev= 3.07% S= 44.52 time= 5.82
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        165
 DNEB run yielded 1 true transition state(s) time=  12.94
 isnewts> transition state is the same as number        3 energy=     -389.1666715674
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     954 steps. Energy=    -389.9957168       time=       3.10
 Minus side of path:                    1011 steps. Energy=    -390.3044736       time=       2.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9957168 0.82905         -389.1666716  1.1378         -390.3044736  16.354  14.187   3.283  44.163
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     56519.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.58     4     4       38.11     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2449 Dev= 1.00% S= 11.19 time= 0.46
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    3  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=   8.46
 isnewts> transition state is the same as number        4 energy=     -395.0502237881
 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:                     932 steps. Energy=    -397.1770852       time=       2.47
 Minus side of path:                     965 steps. Energy=    -396.8219334       time=       2.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.1770852  2.1269         -395.0502238  1.7717         -396.8219334  18.141  17.572   3.645  39.780
        Known (#8)                                              Known (#2)
 Alternative path found between members of the 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     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0644 Dev= 2.71% S= 44.88 time= 5.83
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         92
 Converged to TS (number of iterations):        249
 DNEB run yielded 2 true transition state(s) time=  30.18
 isnewts> transition state is the same as number        3 energy=     -389.1666715674
 tryconnect> Will not repeat search for TS      2 same as TS      3

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1175 steps. Energy=    -389.9957168       time=       4.38
 Minus side of path:                     970 steps. Energy=    -389.2093547       time=       3.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9957168  3.7767         -386.2190076  2.9903         -389.2093547  24.652  19.157   5.755  25.196
        Known (#6)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     57281.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.05     5     4       11.95     9     9       37.69     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0275 Dev= 5.24% S= 14.16 time= 26.21
 Following    1 images are candidates for TS:   23  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   4.15

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     908 steps. Energy=    -388.5631391       time=       2.29
 Minus side of path:                     950 steps. Energy=    -396.8219334       time=       3.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5631391 0.19154         -388.3715992  8.4503         -396.8219334  12.238  10.053   5.448  26.615
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 4_F and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8180 Dev= 0.19% S= 12.54 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   8.54

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     939 steps. Energy=    -386.5305847       time=       2.73
 Minus side of path:                     940 steps. Energy=    -388.8112876       time=       3.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5305847 0.11066         -386.4199237  2.3914         -388.8112876   7.921   7.555   6.372  22.756
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 9_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 385 RMS= 0.0477 Dev= 1.63% S= 43.18 time= 5.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.56

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     970 steps. Energy=    -385.9147220       time=       2.90
 Minus side of path:                     998 steps. Energy=    -386.1053788       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9147220 0.19669         -385.7180324 0.38735         -386.1053788  17.689  16.887   3.995  36.297
        *NEW* (Placed in 12)                                    Known (#1)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     18371.    
 decide> The unconnected minima in the chain and their distances are:
     3       26.39    12 
 

 tryconnect> 245-iteration DNEB run for minima 3_F and 12_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0888 Dev= 0.14% S= 27.57 time= 2.33
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        133
 DNEB run yielded 1 true transition state(s) time=   9.34

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1136 steps. Energy=    -388.4421440       time=       3.32
 Minus side of path:                    1140 steps. Energy=    -389.9957168       time=       3.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4421440  2.2340         -386.2081421  3.7876         -389.9957168  29.435  21.042   7.085  20.465
        *NEW* (Placed in 13)                                    Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     17273.    
 decide> The unconnected minima in the chain and their distances are:
     4        7.03    13     9       25.68    12 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2913 Dev= 0.12% S= 7.45 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.26
 isnewts> transition state is the same as number        1 energy=     -386.8915350538
 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:                     916 steps. Energy=    -387.2365477       time=       2.44
 Minus side of path:                     951 steps. Energy=    -388.5691851       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2365477 0.34501         -386.8915351  1.6777         -388.5691851   7.862   6.926   5.077  28.559
        Known (#3)                                              Known (#4)
 Alternative path found between members of the F set.

 tryconnect> 245-iteration DNEB run for minima 9_U and 12_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.0684 Dev= 0.92% S= 27.57 time= 2.32
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         86
 Converged to TS (number of iterations):        136
 DNEB run yielded 2 true transition state(s) time=  18.86
 isnewts> transition state is the same as number        7 energy=     -386.2190075629
 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:                    1204 steps. Energy=    -389.9957168       time=       4.66
 Minus side of path:                     984 steps. Energy=    -389.2093547       time=       3.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9957168  3.7767         -386.2190076  2.9903         -389.2093547  24.654  19.160   5.747  25.233
        Known (#6)                                              Known (#9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1206 steps. Energy=    -390.3044736       time=       4.52
 Minus side of path:                     918 steps. Energy=    -385.9147220       time=       3.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3044736  4.3918         -385.9126758 0.20461E-02     -385.9147220  29.905  29.577   1.926  75.271
        Known (#7)                                              Known (#12)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     389.87    
 decide> The unconnected minima in the chain and their distances are:
     5        7.31    13 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2479 Dev= 0.13% S= 7.70 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.98
 isnewts> transition state is the same as number        2 energy=     -388.5129925875
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     885 steps. Energy=    -388.5691851       time=       2.85
 Minus side of path:                     878 steps. Energy=    -388.5631391       time=       2.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5691851 0.56192E-01     -388.5129926 0.50147E-01     -388.5631391   1.089   1.080   6.007  24.140
        Known (#4)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     416.02    
 decide> The unconnected minima in the chain and their distances are:
     3        7.47    13 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1924 Dev= 0.07% S= 7.55 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.47

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     935 steps. Energy=    -388.4421440       time=       3.20
 Minus side of path:                     953 steps. Energy=    -387.2365477       time=       3.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4421440  1.4923         -386.9498087 0.28674         -387.2365477   8.225   7.465   3.670  39.505
        Known (#13)                                             Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -386.1053788 0.38735        -385.7180324 0.19669        -385.9147220  17.689  16.887   3.995  36.297
  14     -385.9147220 0.20461E-02    -385.9126758  4.3918        -390.3044736  29.905  29.577   1.926  75.271
   3     -390.3044736  1.1378        -389.1666716 0.82905        -389.9957168  16.353  14.187   3.284  44.157
  11     -389.9957168  3.7876        -386.2081421  2.2340        -388.4421440  29.435  21.042   7.085  20.465
  16     -388.4421440  1.4923        -386.9498087 0.28674        -387.2365477   8.225   7.465   3.670  39.505
   1     -387.2365477 0.34501        -386.8915351  1.6777        -388.5691851   7.863   6.926   5.077  28.563
   2     -388.5691851 0.56192E-01    -388.5129926 0.50147E-01    -388.5631391   1.089   1.080   6.007  24.140
   8     -388.5631391 0.19154        -388.3715992  8.4503        -396.8219334  12.238  10.053   5.448  26.615

 Number of TS in the path       =      8
 Number of cycles               =      9

 Elapsed time=                               314.39
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             93792 time=         127.86 %= 40.7
 OPTIM> # of energy+gradient+Hessian calls=      1692 time=           8.68 %=  2.8
