
 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)@comp27.ch.
                 Created on  5/28/12 at 12:34: 5 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=    -397.4484357     RMS force=    0.9301017752E-06
 OPTIM> Final energy  =    -396.6730133     RMS force=    0.9128155356E-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=     5794.5    
 decide> The unconnected minima in the chain and their distances are:
     2       17.96     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1188 Dev= 0.35% S= 18.98 time= 1.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   6.79

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     956 steps. Energy=    -398.6490308       time=       3.74
 Minus side of path:                     921 steps. Energy=    -395.3706953       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.6490308  3.9820         -394.6670117 0.70368         -395.3706953  21.132  19.029   5.428  26.716
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1127.8    
 decide> The unconnected minima in the chain and their distances are:
     2        9.71     4     3        5.96     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2550 Dev= 0.11% S= 9.98 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.61

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     894 steps. Energy=    -395.6508935       time=       2.15
 Minus side of path:                     912 steps. Energy=    -395.3706953       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.6508935 0.36862         -395.2822770 0.88418E-01     -395.3706953   9.053   8.504   7.907  18.338
        *NEW* (Placed in 5)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7297 Dev= 1.99% S= 7.02 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   4.54

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     889 steps. Energy=    -397.4484357       time=       3.24
 Minus side of path:                     950 steps. Energy=    -398.4339524       time=       4.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.4484357  2.6863         -394.7621397  3.6718         -398.4339524   6.192   5.874   7.742  18.728
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     326.16    
 decide> The unconnected minima in the chain and their distances are:
     2        5.16     5     3        5.74     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.5227 Dev= 1.80% S= 5.73 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.70

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     907 steps. Energy=    -396.4052763       time=       3.08
 Minus side of path:                     894 steps. Energy=    -395.6508935       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.4052763  1.1355         -395.2698258 0.38107         -395.6508935  15.210  14.848  14.090  10.291
        *NEW* (Placed in 7)                                     Known (#5)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.6898 Dev= 2.13% S= 6.83 time= 0.19
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.57
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     652.31    
 decide> The unconnected minima in the chain and their distances are:
     2        5.16     5     3        5.74     6 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 5_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 385 RMS= 0.0176 Dev= 3.62% S= 6.92 time= 5.76
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.67

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     906 steps. Energy=    -395.6508935       time=       3.18
 Minus side of path:                     930 steps. Energy=    -396.6730133       time=       3.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.6508935  2.2912         -393.3596942  3.3133         -396.6730133   5.834   5.163  37.977   3.818
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 455-iteration DNEB run for minima 3_F and 6_S using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 455 RMS= 0.1232 Dev= 4.32% S= 10.18 time= 8.13
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   6.11

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     923 steps. Energy=    -398.6490308       time=       2.45
 Minus side of path:                    1023 steps. Energy=    -395.0717139       time=       3.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.6490308  4.0262         -394.6228588 0.44886         -395.0717139  15.240   8.238   2.291  63.305
        Known (#3)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     423.33    
 decide> The unconnected minima in the chain and their distances are:
     3        5.96     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 3_F using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 455 RMS= 0.1257 Dev= 2.90% S= 10.17 time= 8.11
 Following    2 images are candidates for TS:    2    9  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=  10.97
 isnewts> transition state is the same as number        3 energy=     -394.7621397486
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     892 steps. Energy=    -397.4484357       time=       2.05
 Minus side of path:                     922 steps. Energy=    -398.4339524       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.4484357  2.6863         -394.7621397  3.6718         -398.4339524   6.193   5.874   7.700  18.832
        Known (#1)                                              Known (#6)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     922 steps. Energy=    -398.6490308       time=       2.19
 Minus side of path:                     912 steps. Energy=    -395.0717139       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.6490308  4.5997         -394.0492970  1.0224         -395.0717139  13.425   8.420   4.387  33.054
        Known (#3)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     566.43    
 decide> The unconnected minima in the chain and their distances are:
     3        5.74     6 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 6_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.6629 Dev= 3.32% S= 14.22 time= 25.52
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.86
 isnewts> transition state is the same as number        8 energy=     -394.0492969951
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     913 steps. Energy=    -398.6490308       time=       3.29
 Minus side of path:                     927 steps. Energy=    -395.0717139       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.6490308  4.5997         -394.0492970  1.0224         -395.0717139  13.425   8.421   4.377  33.130
        Known (#3)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     634.99    
 decide> The unconnected minima in the chain and their distances are:
     3        5.96     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.0372 Dev= 4.45% S= 17.62 time= 25.46
 Following    2 images are candidates for TS:    3   14  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=   7.51
 isnewts> transition state is the same as number        3 energy=     -394.7621397486
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number        8 energy=     -394.0492969954
 tryconnect> Will not repeat search for TS      2 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     831.50    
 decide> The unconnected minima in the chain and their distances are:
     8        9.40     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3308 Dev= 0.27% S= 9.77 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   5.24
 isnewts> transition state is the same as number        8 energy=     -394.0492969954
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1412.0    
 decide> The unconnected minima in the chain and their distances are:
     8       11.22     6 
 

 tryconnect> 105-iteration DNEB run for minima 6_S and 8_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0982 Dev= 0.13% S= 11.41 time= 0.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.45
 isnewts> transition state is the same as number        6 energy=     -394.6228588323
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     914 steps. Energy=    -398.6490308       time=       2.60
 Minus side of path:                    1042 steps. Energy=    -395.0717139       time=       3.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.6490308  4.0262         -394.6228588 0.44886         -395.0717139  15.240   8.238   2.290  63.310
        Known (#3)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1663.0    
 decide> The unconnected minima in the chain and their distances are:
     8        9.40     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 8_F using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 735 RMS= 0.0507 Dev= 5.23% S= 15.88 time= 20.96
 Following    2 images are candidates for TS:    4   18  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   7.27
 isnewts> transition state is the same as number        3 energy=     -394.7621397485
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number        8 energy=     -394.0492969953
 tryconnect> Will not repeat search for TS      2 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2494.5    
 decide> The unconnected minima in the chain and their distances are:
     8        9.40     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 8_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0183 Dev= 3.70% S= 17.09 time= 25.41
 Following    2 images are candidates for TS:    3   19  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   8.49
 isnewts> transition state is the same as number        3 energy=     -394.7621397485
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number        8 energy=     -394.0492969953
 tryconnect> Will not repeat search for TS      2 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2823.9    
 decide> The unconnected minima in the chain and their distances are:
     8       11.22     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0278 Dev= 6.68% S= 15.88 time= 25.15
 Following    2 images are candidates for TS:    3   20  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=   6.64
 isnewts> transition state is the same as number        6 energy=     -394.6228588322
 tryconnect> Will not repeat search for TS      2 same as TS      6

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     949 steps. Energy=    -398.4339524       time=       3.12
 Minus side of path:                     871 steps. Energy=    -398.6490308       time=       2.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.4339524 0.56742E-01     -398.3772103 0.27182         -398.6490308   4.932   4.891   2.614  55.460
        Known (#6)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -397.4484357  2.6863        -394.7621397  3.6718        -398.4339524   6.192   5.874   7.742  18.728
  11     -398.4339524 0.56742E-01    -398.3772103 0.27182        -398.6490308   4.932   4.891   2.614  55.460
   1     -398.6490308  3.9820        -394.6670117 0.70368        -395.3706953  21.132  19.029   5.428  26.716
   2     -395.3706953 0.88418E-01    -395.2822770 0.36862        -395.6508935   9.053   8.504   7.907  18.338
   5     -395.6508935  2.2912        -393.3596942  3.3133        -396.6730133   5.834   5.163  37.977   3.818

 Number of TS in the path       =      5
 Number of cycles               =     12

 Elapsed time=                               316.92
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            146885 time=         193.16 %= 60.9
 OPTIM> # of energy+gradient+Hessian calls=       807 time=           4.19 %=  1.3
