
 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 05/28/2012 at 09:54:39
  [-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


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -533.9518424     RMS force=    0.8498966795E-06
 OPTIM> Final energy  =    -534.2250045     RMS force=    0.9360332372E-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=     20438.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.34     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 280 RMS= 1.4014 Dev= 2.71% S= 97.34 time= 4.55
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):        129
 Converged to TS (number of iterations):        118
 DNEB run yielded 2 true transition state(s) time=  28.65

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     675 steps. Energy=    -532.2198549       time=       1.71
 Minus side of path:                     590 steps. Energy=    -532.0145490       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2198549 0.39988         -531.8199701 0.19458         -532.0145490  12.459  12.238   1.898  56.361
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     911 steps. Energy=    -538.2991581       time=       2.39
 Minus side of path:                     900 steps. Energy=    -536.2016960       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2991581  2.5348         -535.7643962 0.43730         -536.2016960  24.434   4.532  33.155   3.227
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     40877.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.34     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2729573622E-01
 Double-ended search iterations= 805 RMS= 0.0819 Dev= 3.73% S= 145.60 time= 37.01
 Following    4 images are candidates for TS:    2    9   13   21  
 Converged to TS (number of iterations):         39
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         45
 Converged to TS (number of iterations):         66
 DNEB run yielded 3 true transition state(s) time=  37.05

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     598 steps. Energy=    -533.8647712       time=       1.44
 Minus side of path:                     619 steps. Energy=    -533.5749738       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8647712 0.36448         -533.5002892 0.74685E-01     -533.5749738  11.130  10.757   2.891  37.006
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     675 steps. Energy=    -533.1332088       time=       1.65
 Minus side of path:                     610 steps. Energy=    -532.4660362       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1332088 0.90862         -532.2245867 0.24145         -532.4660362  21.312  20.669   1.862  57.462
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     690 steps. Energy=    -537.7197852       time=       1.69
 Minus side of path:                     571 steps. Energy=    -535.4379723       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7197852  2.5795         -535.1402453 0.29773         -535.4379723  14.241  13.753   2.788  38.375
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     25729.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.45     8     8        5.83     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 8_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      21.82874588    
 Double-ended search iterations= 334 RMS= 2.1575 Dev= 2.31% S= 90.99 time= 5.39
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         68
 Converged to TS (number of iterations):         92
 DNEB run yielded 2 true transition state(s) time=  16.45

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     620 steps. Energy=    -537.2401056       time=       1.50
 Minus side of path:                     633 steps. Energy=    -537.7197852       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.2401056  2.7347         -534.5054259  3.2144         -537.7197852  15.356   8.070   4.610  23.212
        *NEW* (Placed in 13)                                    Known (#11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     898 steps. Energy=    -532.7692319       time=       2.35
 Minus side of path:                     645 steps. Energy=    -530.9502548       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7692319  2.2273         -530.5419347 0.40832         -530.9502548  15.430  10.583   3.085  34.683
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1294 Dev= 0.08% S= 5.89 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.44

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     584 steps. Energy=    -533.5749738       time=       1.40
 Minus side of path:                     587 steps. Energy=    -533.9518424       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5749738 0.12845E-01     -533.5621284 0.38971         -533.9518424   5.905   5.833   4.226  25.320
        Known (#8)                                              Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 15 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     32455.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.90     7 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 7_S using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 315 RMS= 3.5088 Dev= 1.53% S= 99.04 time= 5.68
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         83
 Converged to TS (number of iterations):         84
 DNEB run yielded 2 true transition state(s) time=  17.81

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     652 steps. Energy=    -536.6413899       time=       1.59
 Minus side of path:                     631 steps. Energy=    -536.6518432       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6413899  2.2240         -534.4173410  2.2345         -536.6518432  11.518   9.536   3.531  30.306
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     920 steps. Energy=    -534.4724593       time=       2.42
 Minus side of path:                     783 steps. Energy=    -532.3003390       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4724593  5.7715         -528.7009446  3.5994         -532.3003390  33.033  29.716   2.457  43.549
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 19 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      5 missing connections, weight=     26083.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.41    12    11       13.75     4     3        7.67    14    15       22.56    19    18       12.00     7 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 12_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1587 Dev= 0.08% S= 22.38 time= 2.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.06

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     612 steps. Energy=    -534.9399987       time=       1.47
 Minus side of path:                     625 steps. Energy=    -535.3662400       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9399987 0.84797         -534.0920288  1.2742         -535.3662400  14.373  12.855   4.017  26.635
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_U and 11_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      24.06619234    
 Double-ended search iterations= 326 RMS= 11.4432 Dev= 3.80% S= 30.59 time= 2.64
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         52
 DNEB run yielded 2 true transition state(s) time=   9.71

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     704 steps. Energy=    -535.2862184       time=       1.74
 Minus side of path:                     625 steps. Energy=    -537.7197852       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2862184  8.6202         -526.6660668  11.054         -537.7197852  10.997   6.989   2.663  40.175
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     626 steps. Energy=    -537.7197852       time=       1.51
 Minus side of path:                     705 steps. Energy=    -535.2862184       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7197852  11.054         -526.6660668  8.6202         -535.2862184  10.997   6.989   2.664  40.172
        Known (#11)                                             *NEW* (Placed in 24)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6350 Dev= 1.34% S= 8.27 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.02

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     898 steps. Energy=    -535.3253885       time=       2.36
 Minus side of path:                     635 steps. Energy=    -532.7692319       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3253885  5.7020         -529.6234334  3.1458         -532.7692319  22.760  20.750   2.097  51.027
        *NEW* (Placed in 25)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 15_U and 19_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3443 Dev= 0.53% S= 30.90 time= 2.58
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   6.68

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     625 steps. Energy=    -530.6009820       time=       1.52
 Minus side of path:                    1057 steps. Energy=    -534.8367195       time=       2.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.6009820  1.4428         -529.1581337  5.6786         -534.8367195  21.806  18.803   2.629  40.701
        *NEW* (Placed in 26)                                    *NEW* (Placed in 27)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_S and 18_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.5297 Dev= 0.29% S= 12.40 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.04

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     606 steps. Energy=    -533.8647712       time=       1.46
 Minus side of path:                     611 steps. Energy=    -534.8367195       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8647712 0.33596         -533.5288134  1.3079         -534.8367195  11.995  11.807   2.187  48.915
        Known (#7)                                              *NEW* (Placed in 28)
 Unconnected minimum 28 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 28 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     20770.    
 decide> The unconnected minima in the chain and their distances are:
     2        7.64    21    20       27.29     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 21_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1162 Dev= 0.11% S= 7.81 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.07

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     652 steps. Energy=    -535.3662400       time=       1.59
 Minus side of path:                     606 steps. Energy=    -534.2250045       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3662400  1.1969         -534.1693553 0.55649E-01     -534.2250045   8.588   7.641   6.353  16.842
        Known (#21)                                             Known (#2)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 20_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 280 RMS= 1.6542 Dev= 2.00% S= 96.10 time= 4.58
 Following    3 images are candidates for TS:    3    5    7  
 Converged to TS (number of iterations):        125
 Converged to TS (number of iterations):        158
 Converged to TS (number of iterations):         56
 DNEB run yielded 3 true transition state(s) time=  32.34

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     555 steps. Energy=    -530.7520868       time=       1.32
 Minus side of path:                     804 steps. Energy=    -533.7518842       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7520868 0.10638         -530.6457079  3.1062         -533.7518842  19.523  18.879   2.322  46.079
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     771 steps. Energy=    -533.6273193       time=       1.94
 Minus side of path:                    1022 steps. Energy=    -535.6470945       time=       2.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6273193  1.3157         -532.3116356  3.3355         -535.6470945  33.980  31.304   1.982  53.985
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 Connection established between members of the U set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     743 steps. Energy=    -537.7197852       time=       1.86
 Minus side of path:                     637 steps. Energy=    -536.0964153       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7197852  5.2369         -532.4828486  3.6136         -536.0964153  15.283  10.574   4.027  26.570
        Known (#11)                                             *NEW* (Placed in 33)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 33 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     20964.    
 decide> The unconnected minima in the chain and their distances are:
    20       17.15    12    11       15.70     9    10       22.92    19    18        1.76    28 
 

 tryconnect> 175-iteration DNEB run for minima 12_U and 20_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0608 Dev= 0.08% S= 17.82 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.31

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     568 steps. Energy=    -535.4379723       time=       1.35
 Minus side of path:                     602 steps. Energy=    -535.2457314       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4379723  1.1639         -534.2740923 0.97164         -535.2457314  17.822  16.854   2.841  37.656
        Known (#12)                                             *NEW* (Placed in 34)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 9_U and 11_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4419 Dev= 0.15% S= 16.36 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.78

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     668 steps. Energy=    -536.0241765       time=       1.63
 Minus side of path:                     633 steps. Energy=    -533.1332088       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0241765  2.9526         -533.0715725 0.61636E-01     -533.1332088  14.683  14.303   1.903  56.232
        *NEW* (Placed in 35)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 10_U and 19_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1997 Dev= 1.30% S= 33.25 time= 2.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   8.64

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     912 steps. Energy=    -533.8236566       time=       2.39
 Minus side of path:                     656 steps. Energy=    -533.6510454       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8236566  6.0297         -527.7939193  5.8571         -533.6510454  27.716  14.535   4.695  22.790
        *NEW* (Placed in 36)                                    *NEW* (Placed in 37)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 18_U and 28_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3029 Dev= 1.98% S= 2.26 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.42

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     601 steps. Energy=    -534.8367195       time=       1.45
 Minus side of path:                     564 steps. Energy=    -534.4724593       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8367195  8.6690         -526.1677623  8.3047         -534.4724593   2.854   1.761  62.886   1.701
        Known (#28)                                             Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 37 minima and 24 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      4 missing connections, weight=     12479.    
 decide> The unconnected minima in the chain and their distances are:
    20        3.74    34    11        7.39    35    10       14.33    37    37       20.86    19 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 34_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1374 Dev= 0.36% S= 3.80 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.56

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     576 steps. Energy=    -535.2457314       time=       1.38
 Minus side of path:                     591 steps. Energy=    -534.9399987       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2457314 0.38057         -534.8651586 0.74840E-01     -534.9399987   5.324   3.737   6.656  16.076
        Known (#34)                                             Known (#20)
 Unconnected minimum 34 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_F and 35_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2373 Dev= 0.93% S= 8.09 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.69

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     628 steps. Energy=    -536.9382472       time=       1.52
 Minus side of path:                     631 steps. Energy=    -536.0241765       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.9382472  1.3247         -535.6135155 0.41066         -536.0241765   8.606   7.802   4.960  21.573
        *NEW* (Placed in 38)                                    Known (#35)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 10_U and 37_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.2576 Dev= 0.32% S= 15.25 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.53

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     618 steps. Energy=    -533.6510454       time=       1.49
 Minus side of path:                     642 steps. Energy=    -534.5175767       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6510454  4.0801         -529.5709390  4.9466         -534.5175767  10.748   8.304  17.746   6.029
        Known (#37)                                             *NEW* (Placed in 39)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 19_S and 37_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 210 RMS= 0.7629 Dev= 1.17% S= 29.20 time= 2.57
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   8.54

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     675 steps. Energy=    -532.8398560       time=       1.65
 Minus side of path:                     668 steps. Energy=    -531.6636008       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8398560  4.7332         -528.1066696  3.5569         -531.6636008  20.991  17.726   3.833  27.913
        *NEW* (Placed in 40)                                    *NEW* (Placed in 41)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 41 minima and 28 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      5 missing connections, weight=     6893.4    
 decide> The unconnected minima in the chain and their distances are:
    11        8.80    38    10       12.57    39    37       11.44    40    41       12.06    26    27        9.91    28 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 38_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2628 Dev= 1.17% S= 9.12 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.42

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     634 steps. Energy=    -536.9382472       time=       1.54
 Minus side of path:                     609 steps. Energy=    -537.7197852       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.9382472 0.11427         -536.8239740 0.89581         -537.7197852   9.818   8.803   5.018  21.323
        Known (#38)                                             Known (#11)
 Unconnected minimum 38 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 10_F and 39_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2010 Dev= 0.08% S= 12.76 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.37

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     626 steps. Energy=    -532.4660362       time=       1.51
 Minus side of path:                     647 steps. Energy=    -534.5175767       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4660362 0.17288         -532.2931519  2.2244         -534.5175767  14.075  12.585   3.404  31.429
        Known (#10)                                             Known (#39)
 Unconnected minimum 39 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 37_F and 40_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3156 Dev= 0.20% S= 12.09 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.54

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     737 steps. Energy=    -533.4118773       time=       1.84
 Minus side of path:                     624 steps. Energy=    -532.8398560       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4118773  1.4523         -531.9595833 0.88027         -532.8398560  16.288  13.211   2.767  38.677
        *NEW* (Placed in 42)                                    Known (#40)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 26_U and 41_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9055 Dev= 0.55% S= 13.30 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.31

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     633 steps. Energy=    -532.5957384       time=       1.54
 Minus side of path:                     575 steps. Energy=    -530.6009820       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5957384  2.0205         -530.5751941 0.25788E-01     -530.6009820  11.247  10.942   2.307  46.383
        *NEW* (Placed in 43)                                    Known (#26)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair    27   28 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 27_U and 28_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0121 Dev= 1.71% S= 15.65 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.07

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     724 steps. Energy=    -534.4724593       time=       1.80
 Minus side of path:                     681 steps. Energy=    -534.8367195       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4724593  4.8597         -529.6127850  5.2239         -534.8367195  24.083  10.141  15.595   6.861
        Known (#18)                                             Known (#27)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 43 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      2 missing connections, weight=     2351.6    
 decide> The unconnected minima in the chain and their distances are:
    37        9.68    42    41       11.31    43 
 

 tryconnect> 70-iteration DNEB run for minima 37_F and 42_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0866 Dev= 0.03% S= 9.70 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.08

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     582 steps. Energy=    -533.4118773       time=       1.39
 Minus side of path:                     666 steps. Energy=    -533.6510454       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4118773 0.88181E-01     -533.3236968 0.32735         -533.6510454  10.790   9.677   1.834  58.345
        Known (#42)                                             Known (#37)
 Unconnected minimum 42 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 41_F and 43_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9550 Dev= 1.06% S= 12.57 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.29

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     622 steps. Energy=    -531.6636008       time=       1.51
 Minus side of path:                     727 steps. Energy=    -531.7627101       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6636008 0.45312         -531.2104763 0.55223         -531.7627101  11.142  10.598   1.960  54.580
        Known (#41)                                             *NEW* (Placed in 44)
 Unconnected minimum 44 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 44 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      1 missing connections, weight=     635.06    
 decide> The unconnected minima in the chain and their distances are:
    44        8.60    26 
 

 tryconnect> 70-iteration DNEB run for minima 26_S and 44_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3888 Dev= 0.19% S= 8.71 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.40
 isnewts> transition state is the same as number       32 energy=     -530.5751941252
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 36 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     653 steps. Energy=    -532.5957384       time=       1.59
 Minus side of path:                     609 steps. Energy=    -530.6009820       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5957384  2.0205         -530.5751941 0.25788E-01     -530.6009820  11.247  10.942   2.308  46.368
        Known (#43)                                             Known (#26)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 44 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     23 steps with      1 missing connections, weight=     1044.0    
 decide> The unconnected minima in the chain and their distances are:
    44       10.14    43 
 

 tryconnect> 105-iteration DNEB run for minima 43_S and 44_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1288 Dev= 0.32% S= 10.31 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.69

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     584 steps. Energy=    -532.5957384       time=       1.40
 Minus side of path:                     614 steps. Energy=    -532.4526912       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5957384  1.3277         -531.2680778  1.1846         -532.4526912  11.661  10.109   3.295  32.469
        Known (#43)                                             *NEW* (Placed in 45)
 Unconnected minimum 45 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 45 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      1 missing connections, weight=     183.96    
 decide> The unconnected minima in the chain and their distances are:
    44        5.69    45 
 

 tryconnect> 70-iteration DNEB run for minima 44_F and 45_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1139 Dev= 0.06% S= 5.71 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   2.87

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     590 steps. Energy=    -532.4526912       time=       1.42
 Minus side of path:                     586 steps. Energy=    -531.7627101       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4526912 0.69596         -531.7567280 0.59821E-02     -531.7627101   5.852   5.688   5.965  17.939
        Known (#45)                                             Known (#44)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -533.9518424 0.38971        -533.5621284 0.12845E-01    -533.5749738   5.905   5.833   4.226  25.320
   3     -533.5749738 0.74685E-01    -533.5002892 0.36448        -533.8647712  11.130  10.757   2.891  37.006
  16     -533.8647712 0.33596        -533.5288134  1.3079        -534.8367195  11.995  11.807   2.187  48.915
  24     -534.8367195  8.6690        -526.1677623  8.3047        -534.4724593   2.854   1.761  62.886   1.701
  33     -534.4724593  4.8597        -529.6127850  5.2239        -534.8367195  24.083  10.141  15.595   6.861
  15     -534.8367195  5.6786        -529.1581337  1.4428        -530.6009820  21.806  18.803   2.629  40.701
  32     -530.6009820 0.25788E-01    -530.5751941  2.0205        -532.5957384  11.247  10.942   2.307  46.383
  37     -532.5957384  1.3277        -531.2680778  1.1846        -532.4526912  11.661  10.109   3.295  32.469
  38     -532.4526912 0.69596        -531.7567280 0.59821E-02    -531.7627101   5.852   5.688   5.965  17.939
  35     -531.7627101 0.55223        -531.2104763 0.45312        -531.6636008  11.142  10.598   1.960  54.580
  28     -531.6636008  3.5569        -528.1066696  4.7332        -532.8398560  20.991  17.726   3.833  27.913
  31     -532.8398560 0.88027        -531.9595833  1.4523        -533.4118773  16.288  13.211   2.767  38.677
  34     -533.4118773 0.88181E-01    -533.3236968 0.32735        -533.6510454  10.790   9.677   1.834  58.345
  27     -533.6510454  4.0801        -529.5709390  4.9466        -534.5175767  10.748   8.304  17.746   6.029
  30     -534.5175767  2.2244        -532.2931519 0.17288        -532.4660362  14.075  12.585   3.404  31.429
   4     -532.4660362 0.24145        -532.2245867 0.90862        -533.1332088  21.312  20.669   1.862  57.462
  22     -533.1332088 0.61636E-01    -533.0715725  2.9526        -536.0241765  14.683  14.303   1.903  56.232
  26     -536.0241765 0.41066        -535.6135155  1.3247        -536.9382472   8.606   7.802   4.960  21.573
  29     -536.9382472 0.11427        -536.8239740 0.89581        -537.7197852   9.818   8.803   5.018  21.323
   5     -537.7197852  2.5795        -535.1402453 0.29773        -535.4379723  14.241  13.753   2.788  38.375
  21     -535.4379723  1.1639        -534.2740923 0.97164        -535.2457314  17.822  16.854   2.841  37.656
  25     -535.2457314 0.38057        -534.8651586 0.74840E-01    -534.9399987   5.324   3.737   6.656  16.076
  11     -534.9399987 0.84797        -534.0920288  1.2742        -535.3662400  14.373  12.855   4.017  26.635
  17     -535.3662400  1.1969        -534.1693553 0.55649E-01    -534.2250045   8.588   7.641   6.353  16.842

 Number of TS in the path       =     24
 Number of cycles               =     13

 Elapsed time=                               470.92
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            121556 time=         240.47 %= 51.1
 OPTIM> # of energy+gradient+Hessian calls=      2375 time=         126.92 %= 27.0
