
 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)@comp31.ch.
                 Created on  5/28/12 at 13:13:18 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  435 Cartesian coordinates will be optimised for  145 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -381.3469114     RMS force=    0.9354232431E-06
 OPTIM> Final energy  =    -385.2780020     RMS force=    0.9419005855E-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=    0.31828E+06
 decide> The unconnected minima in the chain and their distances are:
     2       68.28     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 2_F using 20 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 700 RMS= 0.0731 Dev= 3.39% S= 84.21 time= 16.93
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        181
 DNEB run yielded 1 true transition state(s) time=  15.57

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1896 steps. Energy=    -387.1782241       time=       7.55
 Minus side of path:                    1103 steps. Energy=    -381.2517349       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1782241  7.2992         -379.8790336  1.3727         -381.2517349  65.698  57.799   1.935  74.944
        *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=    0.28264E+06
 decide> The unconnected minima in the chain and their distances are:
     2       65.63     3     4        1.48     1 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 3_U using 19 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 665 RMS= 0.1183 Dev= 4.48% S= 90.71 time= 16.15
 Following    3 images are candidates for TS:    8   12   16  
 Converged to TS (number of iterations):         72
 Converged to TS (number of iterations):        109
 Converged to TS (number of iterations):         40
 DNEB run yielded 3 true transition state(s) time=  18.84

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     963 steps. Energy=    -389.5240203       time=       2.23
 Minus side of path:                     930 steps. Energy=    -387.2111675       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5240203  2.4202         -387.1038331 0.10733         -387.2111675  11.476  11.081   3.483  41.627
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     892 steps. Energy=    -381.6905460       time=       1.95
 Minus side of path:                    1203 steps. Energy=    -386.7730798       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.6905460 0.17361E-01     -381.6731847  5.0999         -386.7730798  23.700  23.103   1.750  82.867
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     946 steps. Energy=    -387.1478464       time=       2.08
 Minus side of path:                     947 steps. Energy=    -387.0558353       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1478464 0.10832         -387.0395264 0.16309E-01     -387.0558353   1.053   1.049  40.043   3.621
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1132 Dev= 0.17% S= 1.48 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.12

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     983 steps. Energy=    -381.3469114       time=       2.05
 Minus side of path:                     978 steps. Energy=    -381.2517349       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3469114 0.11264         -381.2342755 0.17459E-01     -381.2517349   1.482   1.478   3.095  46.848
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     65679.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.90     5     6       31.06     7     8       14.86     3 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 5_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0512 Dev= 1.20% S= 34.49 time= 3.75
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.53

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     934 steps. Energy=    -385.2780020       time=       2.02
 Minus side of path:                    1417 steps. Energy=    -389.5240203       time=       4.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2780020 0.15618         -385.1218190  4.4022         -389.5240203  33.712  31.907   1.812  80.028
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 6_F and 7_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 315 RMS= 0.2471 Dev= 2.34% S= 35.82 time= 3.81
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   7.69

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1100 steps. Energy=    -385.4115646       time=       2.78
 Minus side of path:                     942 steps. Energy=    -384.8448218       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4115646  1.0756         -384.3359390 0.50888         -384.8448218  17.797  15.995   4.104  35.335
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 8_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.4700 Dev= 1.06% S= 15.09 time= 0.73
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.68

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     966 steps. Energy=    -387.1551323       time=       2.15
 Minus side of path:                     958 steps. Energy=    -387.7289720       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1551323  1.1618         -385.9932876  1.7357         -387.7289720   9.490   8.896   2.813  51.545
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      4 missing connections, weight=     10547.    
 decide> The unconnected minima in the chain and their distances are:
     6       15.82    11    12       17.94     7     8        5.61    13    14        8.58     3 
 

 tryconnect> 140-iteration DNEB run for minima 6_F and 11_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0843 Dev= 0.28% S= 15.95 time= 0.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.17

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     934 steps. Energy=    -385.4115646       time=       2.09
 Minus side of path:                     956 steps. Energy=    -387.2111675       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4115646 0.14110         -385.2704671  1.9407         -387.2111675  16.315  15.826   2.446  59.275
        Known (#11)                                             Known (#6)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 7_U and 12_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.6833 Dev= 2.73% S= 20.55 time= 1.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        167
 DNEB run yielded 1 true transition state(s) time=  10.99

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     958 steps. Energy=    -381.6905460       time=       2.19
 Minus side of path:                     970 steps. Energy=    -384.4659610       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.6905460  1.8476         -379.8429284  4.6230         -384.4659610  24.148  22.800   2.578  56.241
        Known (#7)                                              *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 13_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2853 Dev= 0.95% S= 5.65 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.68

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     926 steps. Energy=    -387.1551323       time=       2.01
 Minus side of path:                     945 steps. Energy=    -386.7730798       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1551323 0.67584         -386.4792933 0.29379         -386.7730798   5.830   5.608   3.291  44.054
        Known (#13)                                             Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0540 Dev= 0.04% S= 8.60 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=   3.05

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     922 steps. Energy=    -387.1475166       time=       1.97
 Minus side of path:                     944 steps. Energy=    -387.1782241       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1475166 0.27370E-01     -387.1201464 0.58078E-01     -387.1782241   1.260   1.240   4.272  33.944
        *NEW* (Placed in 16)                                    Known (#3)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     6506.9    
 decide> The unconnected minima in the chain and their distances are:
    11       18.09     7    14        8.39    16 
 

 tryconnect> 175-iteration DNEB run for minima 7_U and 11_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 1.5882 Dev= 0.41% S= 20.81 time= 1.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.27

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     999 steps. Energy=    -386.4626072       time=       2.33
 Minus side of path:                    1005 steps. Energy=    -381.6905460       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4626072  14.556         -371.9067461  9.7838         -381.6905460  22.902   9.538  10.915  13.284
        *NEW* (Placed in 17)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 14_U and 16_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0516 Dev= 0.02% S= 8.40 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.62

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     936 steps. Energy=    -387.1475166       time=       2.02
 Minus side of path:                     977 steps. Energy=    -387.9098193       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1475166 0.55147E-01     -387.0923694 0.81745         -387.9098193   5.880   5.516   6.561  22.102
        Known (#16)                                             *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     3487.8    
 decide> The unconnected minima in the chain and their distances are:
    11       15.01    17    14        4.78    18 
 

 tryconnect> 140-iteration DNEB run for minima 11_F and 17_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0701 Dev= 0.15% S= 15.14 time= 0.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.43

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1045 steps. Energy=    -385.4115646       time=       2.53
 Minus side of path:                     949 steps. Energy=    -386.4626072       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4115646 0.41418         -384.9973830  1.4652         -386.4626072  17.165  15.018   1.914  75.742
        Known (#11)                                             Known (#17)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 14_F and 18_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0846 Dev= 0.01% S= 4.78 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   3.82

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     964 steps. Energy=    -387.9098193       time=       2.13
 Minus side of path:                     964 steps. Energy=    -387.7289720       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9098193 0.19147         -387.7183476 0.10624E-01     -387.7289720   4.787   4.775   1.881  77.073
        Known (#18)                                             Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -381.3469114 0.11264        -381.2342755 0.17459E-01    -381.2517349   1.482   1.478   3.095  46.848
   1     -381.2517349  1.3727        -379.8790336  7.2992        -387.1782241  65.698  57.799   1.935  74.944
  12     -387.1782241 0.58078E-01    -387.1201464 0.27370E-01    -387.1475166   1.260   1.240   4.272  33.944
  14     -387.1475166 0.55147E-01    -387.0923694 0.81745        -387.9098193   5.880   5.516   6.561  22.102
  16     -387.9098193 0.19147        -387.7183476 0.10624E-01    -387.7289720   4.787   4.775   1.881  77.073
   8     -387.7289720  1.7357        -385.9932876  1.1618        -387.1551323   9.490   8.896   2.813  51.545
  11     -387.1551323 0.67584        -386.4792933 0.29379        -386.7730798   5.830   5.608   3.291  44.054
   3     -386.7730798  5.0999        -381.6731847 0.17361E-01    -381.6905460  23.700  23.103   1.750  82.867
  13     -381.6905460  9.7838        -371.9067461  14.556        -386.4626072  22.902   9.538  10.915  13.284
  15     -386.4626072  1.4652        -384.9973830 0.41418        -385.4115646  17.165  15.018   1.914  75.742
   9     -385.4115646 0.14110        -385.2704671  1.9407        -387.2111675  16.315  15.826   2.446  59.275
   2     -387.2111675 0.10733        -387.1038331  2.4202        -389.5240203  11.476  11.081   3.483  41.627
   6     -389.5240203  4.4022        -385.1218190 0.15618        -385.2780020  33.712  31.907   1.812  80.028

 Number of TS in the path       =     13
 Number of cycles               =      6

 Elapsed time=                               213.44
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             85898 time=         106.11 %= 49.7
 OPTIM> # of energy+gradient+Hessian calls=       975 time=           3.62 %=  1.7
