
 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> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/24/2012 at 11:36:35
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 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>  654 Cartesian coordinates will be optimised for  218 AMBER 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=    -454.2954527     RMS force=    0.8616480833E-06
 OPTIM> Final energy  =    -455.2270577     RMS force=    0.8892784500E-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=     61627.    
 decide> The unconnected minima in the chain and their distances are:
     2       39.50     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 2_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 2616 RMS= 0.1500 Dev= 4.80% S= 76.23 time= 217.38
 Following    1 images are candidates for TS:    6  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        246
 DNEB run yielded 1 true transition state(s) time= 137.10
 tryconnect> Transition state with energy      1109.023379     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.12325E+06
 decide> The unconnected minima in the chain and their distances are:
     2       39.50     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 4636 RMS= 4.5685 Dev= 24.64% S= 79.30 time= 800.23
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        147
 DNEB run yielded 1 true transition state(s) time=  76.90
 tryconnect> Transition state with energy      1107.773983     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     25 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 875-iteration DNEB run for minima 1_S and 2_F using 25 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      50.03188542    
 Double-ended search iterations= 1172 RMS= 1.8432 Dev= 31.95% S= 74.49 time= 218.37
 Following    2 images are candidates for TS:   13   16  
 Converged to TS (number of iterations):         45
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 156.81
 tryconnect> Transition state with energy      1107.887333     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     27 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 945-iteration DNEB run for minima 1_S and 2_F using 27 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 1286 RMS= 1.3450 Dev= 41.21% S= 126.32 time= 259.13
 Following    2 images are candidates for TS:   13   16  
 Converged to TS (number of iterations):         60
 Converged to TS (number of iterations):         65
 DNEB run yielded 2 true transition state(s) time= 101.80
 tryconnect> Transition state with energy      1132.016529     ignored

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1248 steps. Energy=    -455.1179187       time=      14.09
 Minus side of path:                    1239 steps. Energy=    -454.2954527       time=      14.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1179187 0.99518         -454.1227392 0.17271         -454.2954527   1.417   1.312 172.439   1.264
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     62038.    
 decide> The unconnected minima in the chain and their distances are:
     2       39.59     3 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 3_S using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 3167 RMS= 0.0720 Dev= 5.15% S= 77.22 time= 261.50
 Following    1 images are candidates for TS:    5  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=  43.25
 tryconnect> Transition state with energy      1107.002540     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.12408E+06
 decide> The unconnected minima in the chain and their distances are:
     2       39.59     3 
 

 tryconnect> 945-iteration DNEB run for minima 2_F and 3_S using 27 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      67.04751154    
 Double-ended search iterations= 1416 RMS= 7.3389 Dev= 41.39% S= 95.83 time= 285.11
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        147
 DNEB run yielded 1 true transition state(s) time=  91.51
 tryconnect> Transition state with energy      1115.807263     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     29 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1015-iteration DNEB run for minima 1_S and 2_F using 29 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 5519 RMS= 1.4343 Dev= 37.00% S= 104.19 time= 1204.08
 Following    2 images are candidates for TS:   14   17  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        152
 DNEB run yielded 1 true transition state(s) time= 199.70
 tryconnect> Transition state with energy      1107.256946     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     3 
 

 tryconnect> 1015-iteration DNEB run for minima 2_F and 3_S using 29 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      352.2239086    
 Double-ended search iterations= 4117 RMS= 11.3745 Dev= 44.07% S= 103.88 time= 896.36
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=  70.88
 tryconnect> Transition state with energy      1145.096811     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     31 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1085-iteration DNEB run for minima 1_S and 2_F using 31 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      768.8606195    
 Double-ended search iterations= 1091 RMS= 5.5387 Dev= 0.59% S= 46.94 time= 250.52
 Following    4 images are candidates for TS:    6    8   10   16  
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):        134
 DNEB run yielded 4 true transition state(s) time= 196.58
 isnewts> transition state is the same as number        2 energy=     -447.8742940511
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        2 energy=     -447.8742940408
 tryconnect> Will not repeat search for TS      3 same as TS      2

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1260 steps. Energy=    -448.8838813       time=      13.18
 Minus side of path:                    1281 steps. Energy=    -448.0772304       time=      13.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8838813  1.0096         -447.8742941 0.20294         -448.0772304   2.012   1.697  53.155   4.101
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1241 steps. Energy=    -448.8838813       time=      12.86
 Minus side of path:                    1276 steps. Energy=    -448.0772304       time=      13.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8838813  1.0096         -447.8742941 0.20294         -448.0772304   2.012   1.697  53.154   4.101
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1924 steps. Energy=    -455.2270577       time=      24.35
 Minus side of path:                    1690 steps. Energy=    -453.2754368       time=      20.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.2270577  7.9816         -447.2454219  6.0300         -453.2754368  99.346  31.255   2.705  80.581
        Known (#2)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     3 
 

 tryconnect> 1085-iteration DNEB run for minima 2_F and 3_S using 31 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      1522.291436    
 Double-ended search iterations= 1085 RMS= 8.0233 Dev= 0.32% S= 46.81 time= 249.23
 Following    4 images are candidates for TS:   12   17   20   23  
 Converged to TS (number of iterations):         73
 Converged to TS (number of iterations):        190
 Converged to TS (number of iterations):        250
 Converged to TS (number of iterations):         93
 DNEB run yielded 4 true transition state(s) time= 332.78
 isnewts> transition state is the same as number        4 energy=     -447.2454219208
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1304 steps. Energy=    -455.2270577       time=      13.84
 Minus side of path:                    1265 steps. Energy=    -448.7880183       time=      13.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.2270577  10.816         -444.4110236  4.3770         -448.7880183  21.681  18.281   4.801  45.407
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1685 steps. Energy=    -453.2754368       time=      20.44
 Minus side of path:                    1914 steps. Energy=    -455.2270577       time=      25.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.2754368  6.0300         -447.2454219  7.9816         -455.2270577  99.346  31.266   2.676  81.461
        Known (#6)                                              Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1385 steps. Energy=    -452.8302026       time=      16.00
 Minus side of path:                    1277 steps. Energy=    -448.9546159       time=      13.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.8302026  4.1144         -448.7157573 0.23886         -448.9546159  30.377  25.875   3.641  59.870
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1216 steps. Energy=    -446.9073906       time=      12.53
 Minus side of path:                    1558 steps. Energy=    -455.1179187       time=      18.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9073906 0.95612         -445.9512729  9.1666         -455.1179187  31.474  22.616   2.033 107.243
        *NEW* (Placed in 10)                                    Known (#3)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     40834.    
 decide> The unconnected minima in the chain and their distances are:
     7       34.44     3 
 

 tryconnect> 350-iteration DNEB run for minima 3_S and 7_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 350 RMS= 0.2093 Dev= 1.02% S= 46.46 time= 25.94
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):         96
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=  77.28
 isnewts> transition state is the same as number        5 energy=     -444.4110235725
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1392 steps. Energy=    -455.2270577       time=      15.20
 Minus side of path:                    1813 steps. Energy=    -455.1179187       time=      22.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.2270577  5.5423         -449.6847408  5.4332         -455.1179187  60.230  41.287   3.862  56.443
        Known (#2)                                              Known (#3)

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1298 steps. Energy=    -455.2270577       time=      13.69
 Minus side of path:                    1263 steps. Energy=    -448.7880183       time=      13.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.2270577  10.816         -444.4110236  4.3770         -448.7880183  21.682  18.282   4.796  45.451
        Known (#2)                                              Known (#7)
 Alternative path found between members of the F set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -454.2954527 0.17271        -454.1227392 0.99518        -455.1179187   1.417   1.312 172.439   1.264
   9     -455.1179187  5.4332        -449.6847408  5.5423        -455.2270577  60.230  41.287   3.862  56.443

 Number of TS in the path       =      2
 Number of cycles               =     11

 Elapsed time=                              6475.65
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            682665 time=        5085.01 %= 78.5
 OPTIM> # of energy+gradient+Hessian calls=      2585 time=         729.07 %= 11.3
