
 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)@comp24.ch.
                 Created on  5/28/12 at 12:44:32 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.
 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      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1630 Dev= 0.53% S= 25.29 time= 1.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   5.16

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1051 steps. Energy=    -390.9334808       time=       4.12
 Minus side of path:                    1039 steps. Energy=    -388.1788369       time=       4.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9334808  5.4814         -385.4521111  2.7267         -388.1788369  23.547  20.962   4.960  29.235
        *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=     1856.6    
 decide> The unconnected minima in the chain and their distances are:
     2       10.46     4     3        8.93     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= 0.0714 Dev= 0.03% S= 10.57 time= 0.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.78

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     909 steps. Energy=    -388.1788369       time=       3.24
 Minus side of path:                     938 steps. Energy=    -388.1436370       time=       3.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1788369 0.34022         -387.8386205 0.30502         -388.1436370  10.950  10.464   2.458  58.981
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1455 Dev= 0.06% S= 9.07 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.80

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     907 steps. Energy=    -390.9334808       time=       2.25
 Minus side of path:                    1468 steps. Energy=    -398.3674514       time=       5.87

         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  66.072
        Known (#3)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 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      1.288396211    
 Double-ended search iterations= 700 RMS= 0.0234 Dev= 4.99% S= 13.52 time= 19.73
 Following    1 images are candidates for TS:   19  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.96
 isnewts> transition state is the same as number        3 energy=     -390.5517527757
 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:                     953 steps. Energy=    -390.9334808       time=       2.43
 Minus side of path:                    1472 steps. Energy=    -398.3674514       time=       5.88

         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   2.196  66.030
        Known (#3)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 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      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0162 Dev= 5.34% S= 13.75 time= 26.42
 Following    1 images are candidates for TS:   22  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   4.22
 isnewts> transition state is the same as number        3 energy=     -390.5517527756
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     7319.9    
 decide> The unconnected minima in the chain and their distances are:
     4       19.42     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 4_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2274 Dev= 1.09% S= 21.16 time= 1.39
 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=  19.45
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     14640.    
 decide> The unconnected minima in the chain and their distances are:
     4       19.42     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.0802 Dev= 3.09% S= 22.35 time= 25.80
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   7.33

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     931 steps. Energy=    -392.7293478       time=       2.17
 Minus side of path:                     955 steps. Energy=    -393.7533410       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.7293478 0.38561         -392.3437338  1.4096         -393.7533410   4.006   3.675   7.305  19.848
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     16108.    
 decide> The unconnected minima in the chain and their distances are:
     3       21.55     6     6       18.27     1 
 

 tryconnect> 210-iteration DNEB run for minima 3_F and 6_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0612 Dev= 0.09% S= 22.13 time= 1.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   5.22

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1069 steps. Energy=    -392.4696388       time=       2.77
 Minus side of path:                     902 steps. Energy=    -390.9334808       time=       2.09

         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  70.974
        *NEW* (Placed in 8)                                     Known (#3)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0718 Dev= 0.19% S= 18.99 time= 1.28
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.35
 isnewts> transition state is the same as number        5 energy=     -392.3437338064
 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:                     953 steps. Energy=    -393.7533410       time=       2.26
 Minus side of path:                     922 steps. Energy=    -392.7293478       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7533410  1.4096         -392.3437338 0.38561         -392.7293478   4.006   3.675   7.304  19.853
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2971.0    
 decide> The unconnected minima in the chain and their distances are:
     8       14.38     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 8_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 3.1493 Dev= 0.09% S= 14.81 time= 0.84
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.39

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     946 steps. Energy=    -392.4696388       time=       2.24
 Minus side of path:                    1058 steps. Energy=    -393.7533410       time=       2.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4696388 0.31737         -392.1522724  1.6011         -393.7533410   8.139   6.996   2.816  51.499
        Known (#8)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     5942.0    
 decide> The unconnected minima in the chain and their distances are:
     8       14.38     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0174 Dev= 5.21% S= 19.48 time= 25.76
 Following    4 images are candidates for TS:    3    9   20   23  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         15
 DNEB run yielded 4 true transition state(s) time=  12.55
 isnewts> transition state is the same as number        8 energy=     -392.1522723656
 tryconnect> Try the path again for ts      4 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     919 steps. Energy=    -393.7903615       time=       2.15
 Minus side of path:                     892 steps. Energy=    -393.7895183       time=       2.05

         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  64.680
        Known (#1)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     880 steps. Energy=    -393.7895183       time=       2.00
 Minus side of path:                     924 steps. Energy=    -393.8368296       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7895183 0.38995E-01     -393.7505234 0.86306E-01     -393.8368296   8.683   8.365   4.397  32.979
        Known (#9)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     954 steps. Energy=    -394.0488006       time=       2.25
 Minus side of path:                    1075 steps. Energy=    -393.7533410       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0488006  1.2740         -392.7748255 0.97852         -393.7533410  10.540   9.374   4.503  32.201
        *NEW* (Placed in 11)                                    Known (#7)
 Unconnected minimum 11 found its way to F set.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     949 steps. Energy=    -392.4696388       time=       2.23
 Minus side of path:                    1056 steps. Energy=    -393.7533410       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4696388 0.31737         -392.1522724  1.6011         -393.7533410   8.139   6.996   2.815  51.504
        Known (#8)                                              Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     5.0502    
 decide> The unconnected minima in the chain and their distances are:
    11        1.72    10 
 

 tryconnect> 70-iteration DNEB run for minima 10_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0311 Dev= 0.07% S= 1.74 time= 0.24
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.57

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     947 steps. Energy=    -394.1063001       time=       2.26
 Minus side of path:                     908 steps. Energy=    -394.0488006       time=       2.23

         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  58.490
        *NEW* (Placed in 12)                                    Known (#11)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     10.100    
 decide> The unconnected minima in the chain and their distances are:
    11        1.72    10 
 

 tryconnect> 105-iteration DNEB run for minima 10_S and 11_F using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0256 Dev= 0.20% S= 1.75 time= 0.48
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.78

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     937 steps. Energy=    -394.0488006       time=       2.91
 Minus side of path:                     890 steps. Energy=    -393.8368296       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0488006 0.21232         -393.8364773 0.35233E-03     -393.8368296   1.721   1.716   2.805  51.700
        Known (#11)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -393.7903615 0.36557E-01    -393.7538042 0.35714E-01    -393.7895183   3.548   3.480   2.242  64.680
  10     -393.7895183 0.38995E-01    -393.7505234 0.86306E-01    -393.8368296   8.683   8.365   4.397  32.979
  14     -393.8368296 0.35233E-03    -393.8364773 0.21232        -394.0488006   1.721   1.716   2.805  51.700
  11     -394.0488006  1.2740        -392.7748255 0.97852        -393.7533410  10.540   9.374   4.503  32.201
   8     -393.7533410  1.6011        -392.1522724 0.31737        -392.4696388   8.139   6.996   2.816  51.499
   6     -392.4696388  1.5834        -390.8861974 0.47283E-01    -390.9334808  19.668  17.847   2.043  70.974
   1     -390.9334808  5.4814        -385.4521111  2.7267        -388.1788369  23.547  20.962   4.960  29.235
   2     -388.1788369 0.34022        -387.8386205 0.30502        -388.1436370  10.950  10.464   2.458  58.981

 Number of TS in the path       =      8
 Number of cycles               =     11

 Elapsed time=                               267.83
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            118715 time=         160.00 %= 59.7
 OPTIM> # of energy+gradient+Hessian calls=       777 time=           3.45 %=  1.3
