
 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 05/27/2012 at 22:10:52
  [-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> Constraint potential parameters read from file congeom.dat
 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   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=    -450.8498751     RMS force=    0.9777345081E-06
 OPTIM> Final energy  =    -450.4694291     RMS force=    0.9949809802E-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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      52.15651533    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.14126E+06
 decide> The unconnected minima in the chain and their distances are:
     2       52.03     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     8
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    466 fraction=    0.990000 images=     5 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    491 steps, energy/image=    -433.6343722     RMS=1.259279617     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   52.79     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 525 RMS= 0.0491 Dev= 3.82% S= 58.16 time= 60.16
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        177
 DNEB run yielded 1 true transition state(s) time= 133.49

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1522 steps. Energy=    -450.4694291       time=      17.96
 Minus side of path:                    1811 steps. Energy=    -450.8051775       time=      22.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4694291 0.88784         -449.5815860  1.2236         -450.8051775  75.687  70.935   2.111 103.249
        Known (#2)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms   106  107 from     0.10925E-01 to     0.12518E-01 ref=     2.1402    
 checkperc> Increasing con cutoff atoms   108  109 from     0.66917E-02 to     0.84047E-02 ref=     1.7740    
 checkperc> Increasing con cutoff atoms   108  110 from     0.13408E-01 to     0.20077E-01 ref=     2.1343    
 checkperc> Increasing con cutoff atoms   112  114 from     0.48922E-02 to     0.52675E-02 ref=     1.4740    
 checkperc> Increasing con cutoff atoms   114  116 from     0.56170E-02 to     0.56317E-02 ref=     1.5455    
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     37473.    
 decide> The unconnected minima in the chain and their distances are:
     3       33.43     1 
 

 tryconnect> Interpolation for minima 1_S and 3_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    411 fraction=    0.990000 images=     3 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    436 steps, energy/image=    -238.3166552     RMS=19.17101785     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   41.86     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.4855829818    
 Double-ended search iterations= 420 RMS= 0.0705 Dev= 4.87% S= 39.09 time= 37.77
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=  44.60

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1391 steps. Energy=    -449.2954746       time=      19.31
 Minus side of path:                    2398 steps. Energy=    -452.9845363       time=      37.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2954746 0.66802         -448.6274585  4.3571         -452.9845363  89.041  81.913   2.068 105.393
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    89   94 from     0.10467     to     0.10985     ref=     2.7179    
 checkperc> Increasing con cutoff atoms    16   40 from     0.22529E-01 to     0.23035E-01 ref=     3.8703    
 checkperc> Increasing con cutoff atoms    22   33 from     0.58941E-02 to     0.66827E-02 ref=     3.6498    
 checkperc> Increasing con cutoff atoms    22   34 from     0.19177E-01 to     0.20160E-01 ref=     4.2080    
 checkperc> Increasing con cutoff atoms    29   33 from     0.11425E-02 to     0.18225E-02 ref=     2.4451    
 checkperc> Increasing con cutoff atoms    33   35 from     0.25642E-02 to     0.28556E-02 ref=     1.4151    
 checkperc> Increasing con cutoff atoms    45   46 from     0.49061E-02 to     0.49075E-02 ref=     1.7653    
 checkperc> Increasing con cutoff atoms   125  131 from     0.76419E-02 to     0.77871E-02 ref=     2.0834    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     60726.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.77     4     4       22.13     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    215 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    240 steps, energy/image=    -391.9539329     RMS=8.801927284     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   41.83     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 420 RMS= 0.1641 Dev= 4.74% S= 40.69 time= 38.02
 Following    2 images are candidates for TS:    9   12  
 Converged to TS (number of iterations):         36
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 150.97

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1459 steps. Energy=    -450.4694291       time=      16.12
 Minus side of path:                    1323 steps. Energy=    -449.2354845       time=      13.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4694291  5.0412         -445.4282179  3.8073         -449.2354845  32.545  30.626   2.101 103.760
        Known (#2)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    98  101 from     0.67831E-02 to     0.73618E-02 ref=     2.0112    
 checkperc> Increasing con cutoff atoms   123  125 from     0.19560E-01 to     0.19983E-01 ref=     2.1485    
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    69
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    151 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    176 steps, energy/image=    -431.4278917     RMS=6.332937366     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   27.76     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 280 RMS= 1.1740 Dev= 1.85% S= 22.53 time= 16.82
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  23.25

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1341 steps. Energy=    -450.8498751       time=      14.15
 Minus side of path:                    1293 steps. Energy=    -449.2954746       time=      13.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8498751  1.6325         -449.2174150 0.78060E-01     -449.2954746  22.637  22.131   1.783 122.276
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     12664.    
 decide> The unconnected minima in the chain and their distances are:
     6       23.28     4 
 

 tryconnect> Interpolation for minima 4_S and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    165 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    190 steps, energy/image=    -426.3929450     RMS=9.348653187     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   27.56     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 1.1804 Dev= 3.06% S= 25.01 time= 16.81
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 119.03
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     22712.    
 decide> The unconnected minima in the chain and their distances are:
     6       28.28     1 
 

 tryconnect> Interpolation for minima 1_S and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    218 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    243 steps, energy/image=    -415.7341140     RMS=13.03652734     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   32.56     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0766 Dev= 3.46% S= 31.13 time= 21.21
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=  42.23

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1452 steps. Energy=    -449.2354845       time=      15.98
 Minus side of path:                    1359 steps. Energy=    -449.0871717       time=      14.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.2354845 0.34232         -448.8931655 0.19401         -449.0871717  26.743  26.258   1.892 115.236
        Known (#6)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms   111  113 from     0.77635E-02 to     0.90499E-02 ref=     3.1329    
 checkperc> Increasing con cutoff atoms   120  121 from     0.15781E-01 to     0.15902E-01 ref=     1.7623    
 checkperc> Increasing con cutoff atoms   123  125 from     0.19983E-01 to     0.21367E-01 ref=     2.1485    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     709.35    
 decide> The unconnected minima in the chain and their distances are:
     7        8.91     1 
 

 tryconnect> Interpolation for minima 1_S and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   207
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -435.9467543     RMS=3.715946871     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   15.72     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.1383 Dev= 0.85% S= 9.67 time= 4.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  23.50

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1295 steps. Energy=    -449.0871717       time=      13.46
 Minus side of path:                    1304 steps. Energy=    -450.8498751       time=      13.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0871717  3.4641         -445.6231145  5.2268         -450.8498751  13.320   8.909   6.786  32.126
        Known (#7)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -450.8498751  5.2268        -445.6231145  3.4641        -449.0871717  13.320   8.909   6.786  32.126
   5     -449.0871717 0.19401        -448.8931655 0.34232        -449.2354845  26.743  26.258   1.892 115.236
   3     -449.2354845  3.8073        -445.4282179  5.0412        -450.4694291  32.545  30.626   2.101 103.760

 Number of TS in the path       =      3
 Number of cycles               =      6

 Elapsed time=                               956.77
 OPTIM> # of energy calls=                         14 time=           0.10 %=  0.0
 OPTIM> # of energy+gradient calls=             57477 time=         428.79 %= 44.8
 OPTIM> # of energy+gradient+Hessian calls=       899 time=         254.21 %= 26.6
