
 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 22:10:01
  [-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=    -454.5243993     RMS force=    0.8058620959E-06
 OPTIM> Final energy  =    -456.4702983     RMS force=    0.9564915211E-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      42.88051453    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     58753.    
 decide> The unconnected minima in the chain and their distances are:
     2       38.83     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=    52
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    337 fraction=    0.990000 images=     4 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    362 steps, energy/image=    -415.1508517     RMS=5.843588854     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   41.34     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 420 RMS= 0.2382 Dev= 6.73% S= 45.13 time= 38.06
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 129.50
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.11751E+06
 decide> The unconnected minima in the chain and their distances are:
     2       38.83     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    52
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    267 fraction=    0.990000 images=    15 time=       2.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    292 steps, energy/image=    -441.9960582     RMS=1.688912819     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   51.03     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.2144 Dev= 3.79% S= 46.98 time= 139.89
 Following    3 images are candidates for TS:   12   15   19  
 Converged to TS (number of iterations):         45
 Converged to TS (number of iterations):         66
 Converged to TS (number of iterations):         31
 DNEB run yielded 3 true transition state(s) time= 107.57

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1481 steps. Energy=    -454.5243993       time=      19.23
 Minus side of path:                    1687 steps. Energy=    -455.5626643       time=      23.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.5243993  4.2988         -450.2256429  5.3370         -455.5626643  53.625  33.960   6.403  34.044
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms     3    5 from     0.58072E-02 to     0.59904E-02 ref=     2.0734    
 checkperc> Increasing con cutoff atoms     5    9 from     0.18613E-02 to     0.18691E-02 ref=     2.1602    
 checkperc> Increasing con cutoff atoms   170  174 from     0.23403E-01 to     0.25464E-01 ref=     2.4937    
 checkperc> Increasing con cutoff atoms   171  174 from     0.45072E-01 to     0.47812E-01 ref=     2.8556    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1558 steps. Energy=    -449.5326534       time=      19.48
 Minus side of path:                    1956 steps. Energy=    -455.5021452       time=      28.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.5326534  5.9326         -443.6000269  11.902         -455.5021452  85.451  69.532   4.857  44.886
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms   156  158 from     0.30342E-02 to     0.32101E-02 ref=     1.3427    
 checkperc> Increasing con cutoff atoms   160  173 from     0.46000E-01 to     0.62512E-01 ref=     2.5620    
 checkperc> Increasing con cutoff atoms   170  174 from     0.25464E-01 to     0.26330E-01 ref=     2.4937    
 checkperc> Increasing con cutoff atoms   171  172 from     0.87377E-02 to     0.15506E-01 ref=     2.2550    
 checkperc> Increasing con cutoff atoms   171  174 from     0.47812E-01 to     0.61794E-01 ref=     2.8556    
 checkperc> Increasing con cutoff atoms   174  176 from     0.66696E-02 to     0.66928E-02 ref=     1.5376    
 checkperc> Increasing con cutoff atoms   174  195 from     0.13319E-01 to     0.17427E-01 ref=     2.4199    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1223 steps. Energy=    -456.4702983       time=      15.85
 Minus side of path:                    1284 steps. Energy=    -455.5021452       time=      16.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.4702983  3.3098         -453.1604813  2.3417         -455.5021452   6.742   5.889  41.384   5.268
        Known (#2)                                              Known (#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=     34914.    
 decide> The unconnected minima in the chain and their distances are:
     5       32.65     3 
 

 tryconnect> Interpolation for minima 3_S and 5_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=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    329 fraction=    0.990000 images=     3 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    354 steps, energy/image=    -437.6030727     RMS=.6582068693     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   40.78     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.2017697586    
 Double-ended search iterations= 420 RMS= 0.0653 Dev= 4.51% S= 41.08 time= 38.08
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  35.94

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1263 steps. Energy=    -452.6965069       time=      13.38
 Minus side of path:                    1344 steps. Energy=    -454.5243993       time=      14.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6965069 0.86321         -451.8333019  2.6911         -454.5243993  38.558  30.250   5.823  37.439
        *NEW* (Placed in 6)                                     Known (#1)
 checkperc> Increasing con cutoff atoms     3    5 from     0.59904E-02 to     0.63640E-02 ref=     2.0734    
 checkperc> Increasing con cutoff atoms     3    9 from     0.43964E-02 to     0.43996E-02 ref=     4.1967    
 checkperc> Increasing con cutoff atoms     5    9 from     0.18691E-02 to     0.18948E-02 ref=     2.1602    
 checkperc> Increasing con cutoff atoms    80   86 from     0.17278E-01 to     0.17411E-01 ref=     2.5326    
 checkperc> Increasing con cutoff atoms   144  153 from     0.47170E-02 to     0.47666E-02 ref=     3.5419    
 checkperc> Increasing con cutoff atoms   146  154 from     0.55934E-02 to     0.59105E-02 ref=     3.4045    
 checkperc> Increasing con cutoff atoms   179  186 from     0.40232E-02 to     0.41759E-02 ref=     4.5043    
 checkperc> Increasing con cutoff atoms   184  185 from     0.70449E-03 to     0.10043E-02 ref=     1.4036    
 checkperc> Increasing con cutoff atoms   186  193 from     0.36211E-02 to     0.42224E-02 ref=     3.4584    
 Unconnected minimum 6 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=     27718.    
 decide> The unconnected minima in the chain and their distances are:
     5       30.23     6 
 

 tryconnect> Interpolation for minima 5_F and 6_S 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=    65
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    310 fraction=    0.990000 images=     5 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    335 steps, energy/image=    -441.4514520     RMS=.7408894514     images=   6
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   48.37     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 490 RMS= 0.0314 Dev= 2.22% S= 32.60 time= 50.94
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  22.61

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1262 steps. Energy=    -452.6965069       time=      12.89
 Minus side of path:                    1269 steps. Energy=    -454.0112966       time=      13.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6965069 0.70019         -451.9963138  2.0150         -454.0112966   8.239   7.985   4.408  49.457
        Known (#6)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     30579.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.23     6 
 

 tryconnect> Interpolation for minima 2_F and 6_S 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=    65
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    292 fraction=    0.990000 images=     5 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    317 steps, energy/image=    -315.6460205     RMS=15.19925515     images=   5
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   51.00     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 525 RMS= 0.0609 Dev= 3.98% S= 36.85 time= 58.45
 Following    2 images are candidates for TS:    9   14  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=  51.95
 isnewts> transition state is the same as number        3 energy=     -453.1604812792
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        5 energy=     -451.9963138327
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1248 steps. Energy=    -456.4702983       time=      12.85
 Minus side of path:                    1267 steps. Energy=    -455.5021452       time=      13.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.4702983  3.3098         -453.1604813  2.3417         -455.5021452   6.746   5.893  40.992   5.318
        Known (#2)                                              Known (#5)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1275 steps. Energy=    -452.6965069       time=      13.11
 Minus side of path:                    1279 steps. Energy=    -454.0112966       time=      13.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6965069 0.70019         -451.9963138  2.0150         -454.0112966   8.239   7.986   4.423  49.285
        Known (#6)                                              Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     30665.    
 decide> The unconnected minima in the chain and their distances are:
     5       31.27     7 
 

 tryconnect> Interpolation for minima 5_F and 7_S 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=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    158 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    183 steps, energy/image=    -395.3957038     RMS=16.70166812     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   36.85     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0646 Dev= 1.20% S= 32.86 time= 31.48
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  36.72

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1428 steps. Energy=    -455.5021452       time=      15.35
 Minus side of path:                    1239 steps. Energy=    -454.0112966       time=      12.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.5021452  1.5226         -453.9795728 0.31724E-01     -454.0112966  32.983  31.420   2.482  87.848
        Known (#5)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -454.5243993  2.6911        -451.8333019 0.86321        -452.6965069  38.558  30.250   5.823  37.439
   5     -452.6965069 0.70019        -451.9963138  2.0150        -454.0112966   8.239   7.985   4.408  49.457
   8     -454.0112966 0.31724E-01    -453.9795728  1.5226        -455.5021452  32.983  31.420   2.482  87.848
   3     -455.5021452  2.3417        -453.1604813  3.3098        -456.4702983   6.742   5.889  41.384   5.268

 Number of TS in the path       =      4
 Number of cycles               =      6

 Elapsed time=                              1013.74
 OPTIM> # of energy calls=                         12 time=           0.09 %=  0.0
 OPTIM> # of energy+gradient calls=             82698 time=         612.58 %= 60.4
 OPTIM> # of energy+gradient+Hessian calls=       597 time=         171.97 %= 17.0
