
 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 10:27:47
  [-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 = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 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    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
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>  321 Cartesian coordinates will be optimised for  107 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=    -528.5880616     RMS force=    0.9475708989E-06
 OPTIM> Final energy  =    -533.4986140     RMS force=    0.7409726325E-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=     4181.7    
 decide> The unconnected minima in the chain and their distances are:
     2       16.11     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 1.1578 Dev= 1.62% S= 22.21 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.93

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     733 steps. Energy=    -531.5692322       time=       1.86
 Minus side of path:                     712 steps. Energy=    -532.7471207       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5692322  3.7640         -527.8052052  4.9419         -532.7471207  11.699   7.146  21.949   4.875
        *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=     3445.5    
 decide> The unconnected minima in the chain and their distances are:
     2        7.11     4     3       14.56     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6328 Dev= 0.78% S= 7.68 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.71

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     558 steps. Energy=    -532.7471207       time=       1.35
 Minus side of path:                     563 steps. Energy=    -533.1273492       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7471207 0.38586         -532.3612608 0.76609         -533.1273492   5.992   5.738   6.962  15.369
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.5917 Dev= 0.62% S= 20.16 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.33

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     823 steps. Energy=    -533.9808646       time=       2.14
 Minus side of path:                     922 steps. Energy=    -533.4986140       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9808646  6.4607         -527.5201691  5.9784         -533.4986140  18.246   5.854  15.213   7.034
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3076.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     7     6       12.81     1 
 

 checkpair> Energies of the minima in the pair     2    7 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.4595 Dev= 3.86% S= 14.16 time= 0.29
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.78

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.5556 Dev= 1.20% S= 15.50 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.88

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     709 steps. Energy=    -531.6914333       time=       1.82
 Minus side of path:                     670 steps. Energy=    -529.9030718       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6914333  4.7166         -526.9748475  2.9282         -529.9030718  20.288  15.481   3.469  30.845
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      4 missing connections, weight=     2810.0    
 decide> The unconnected minima in the chain and their distances are:
     2        4.25     5     5       10.60     7     6        6.24     8     8       10.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4231 Dev= 0.35% S= 4.87 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   7.64

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     581 steps. Energy=    -532.5018227       time=       1.42
 Minus side of path:                     706 steps. Energy=    -533.1273492       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5018227 0.72016         -531.7816641  1.3457         -533.1273492  13.009  11.892   6.101  17.538
        *NEW* (Placed in 10)                                    Known (#5)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 1.4773 Dev= 3.47% S= 15.59 time= 0.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.13

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     665 steps. Energy=    -533.4986140       time=       1.66
 Minus side of path:                     668 steps. Energy=    -533.1273492       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4986140  5.2194         -528.2792499  4.8481         -533.1273492  19.460  10.742  12.594   8.496
        Known (#7)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3227 Dev= 1.16% S= 7.76 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.08

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     672 steps. Energy=    -533.8171628       time=       1.72
 Minus side of path:                     754 steps. Energy=    -531.6914333       time=       1.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8171628  5.5152         -528.3019312  3.3895         -531.6914333  14.258   7.254  21.484   4.980
        *NEW* (Placed in 11)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 1.0843 Dev= 1.68% S= 12.73 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.97
 isnewts> transition state is the same as number        4 energy=     -526.9748474893
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     700 steps. Energy=    -531.6914333       time=       1.76
 Minus side of path:                     683 steps. Energy=    -529.9030718       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6914333  4.7166         -526.9748475  2.9282         -529.9030718  20.287  15.481   3.463  30.898
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2439.2    
 decide> The unconnected minima in the chain and their distances are:
     2        4.25     5     7       13.17     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 5_U using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 315 RMS= 0.0267 Dev= 1.30% S= 5.80 time= 5.71
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.93

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     599 steps. Energy=    -533.4986140       time=       1.46
 Minus side of path:                     574 steps. Energy=    -533.1273492       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4986140  8.6684         -524.8302396  8.2971         -533.1273492   4.581   4.252  23.815   4.493
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4848 Dev= 0.87% S= 16.07 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   6.82

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     768 steps. Energy=    -533.9808646       time=       1.96
 Minus side of path:                     520 steps. Energy=    -531.6914333       time=       1.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9808646  2.2917         -531.6891308 0.23024E-02     -531.6914333   7.800   6.463  22.634   4.727
        Known (#6)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2525.4    
 decide> The unconnected minima in the chain and their distances are:
    11       13.62     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 11_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 1.7289 Dev= 1.50% S= 16.78 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.39
 isnewts> transition state is the same as number        7 energy=     -528.3019312198
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     682 steps. Energy=    -533.8171628       time=       1.71
 Minus side of path:                     761 steps. Energy=    -531.6914333       time=       1.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8171628  5.5152         -528.3019312  3.3895         -531.6914333  14.253   7.261  21.641   4.944
        Known (#11)                                             Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2598.4    
 decide> The unconnected minima in the chain and their distances are:
     8       10.91     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0398 Dev= 9.44% S= 22.16 time= 37.08
 Following    2 images are candidates for TS:    5   23  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         10
 DNEB run yielded 2 true transition state(s) time=   4.83
 isnewts> transition state is the same as number       10 energy=     -531.6891308454
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     697 steps. Energy=    -529.0629643       time=       1.75
 Minus side of path:                     741 steps. Energy=    -533.9808646       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.0629643  3.1886         -525.8743143  8.1066         -533.9808646  17.379  12.553   4.827  22.169
        *NEW* (Placed in 12)                                    Known (#6)
 Unconnected minimum 12 found its way to F set.

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     565 steps. Energy=    -531.6914333       time=       1.37
 Minus side of path:                     786 steps. Energy=    -533.9808646       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6914333 0.23024E-02     -531.6891308  2.2917         -533.9808646   7.854   6.521  21.341   5.014
        Known (#8)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     186.73    
 decide> The unconnected minima in the chain and their distances are:
    12        5.72     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2223 Dev= 0.37% S= 6.41 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.57

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     708 steps. Energy=    -529.0629643       time=       1.79
 Minus side of path:                     569 steps. Energy=    -528.5880616       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.0629643 0.59001         -528.4729557 0.11511         -528.5880616   7.615   5.722  19.144   5.589
        Known (#12)                                             Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  14     -528.5880616 0.11511        -528.4729557 0.59001        -529.0629643   7.615   5.722  19.144   5.589
  12     -529.0629643  3.1886        -525.8743143  8.1066        -533.9808646  17.379  12.553   4.827  22.169
   3     -533.9808646  6.4607        -527.5201691  5.9784        -533.4986140  18.246   5.854  15.213   7.034
   6     -533.4986140  5.2194        -528.2792499  4.8481        -533.1273492  19.460  10.742  12.594   8.496
   9     -533.1273492  8.2971        -524.8302396  8.6684        -533.4986140   4.581   4.252  23.815   4.493

 Number of TS in the path       =      5
 Number of cycles               =      8

 Elapsed time=                               194.27
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             55907 time=         111.45 %= 57.4
 OPTIM> # of energy+gradient+Hessian calls=       854 time=          45.94 %= 23.6
