
 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 05/23/2012 at 21:38:49
  [-O]verwriting output

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


 Here is the input file:

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

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

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

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

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

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  654 Cartesian coordinates will be optimised for  218 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 KeyInt>> Using natural internal coordinates. # of coords =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -447.5510620     RMS force=    0.9398013870E-06
 OPTIM> Final energy  =    -447.3128016     RMS force=    0.9581445813E-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=    0.61790E+06
 decide> The unconnected minima in the chain and their distances are:
     2       85.17     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0596 Dev= 4.37% S= 107.38 time= 141.44
 Following    3 images are candidates for TS:    8   13   15  
 Converged to TS (number of iterations):        108
 Converged to TS (number of iterations):         76
 Converged to TS (number of iterations):        249
 DNEB run yielded 3 true transition state(s) time= 264.74

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1293 steps. Energy=    -445.1173177       time=      14.22
 Minus side of path:                    1364 steps. Energy=    -447.8768534       time=      15.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.1173177 0.19218E-02     -445.1153959  2.7615         -447.8768534  16.823  11.771   6.660  32.732
        *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:                    1277 steps. Energy=    -448.9250093       time=      14.37
 Minus side of path:                    1289 steps. Energy=    -449.0641102       time=      14.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9250093  2.5379         -446.3870754  2.6770         -449.0641102  13.536  10.704  16.694  13.058
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1993 steps. Energy=    -448.4820488       time=      28.10
 Minus side of path:                    1434 steps. Energy=    -447.3128016       time=      16.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4820488  2.6635         -445.8185401  1.4943         -447.3128016  80.227  69.500   1.463 149.030
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     86910.    
 decide> The unconnected minima in the chain and their distances are:
     7       44.30     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 7_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0563 Dev= 3.50% S= 57.97 time= 44.74
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=  66.51

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1298 steps. Energy=    -448.3335949       time=      16.96
 Minus side of path:                    1311 steps. Energy=    -448.4820488       time=      17.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3335949  2.5284         -445.8051711  2.6769         -448.4820488  13.477  10.680  16.847  12.940
        *NEW* (Placed in 8)                                     Known (#7)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     64321.    
 decide> The unconnected minima in the chain and their distances are:
     8       40.07     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 8_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0464 Dev= 2.25% S= 49.33 time= 38.93
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=  56.54

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1399 steps. Energy=    -447.5510620       time=      15.49
 Minus side of path:                    1332 steps. Energy=    -444.8265417       time=      14.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.5510620  2.7903         -444.7607311 0.65811E-01     -444.8265417  23.759   8.925   6.209  35.111
        Known (#1)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     71749.    
 decide> The unconnected minima in the chain and their distances are:
     8       41.55     9 
 

 tryconnect> 420-iteration DNEB run for minima 8_F and 9_S using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0473 Dev= 1.63% S= 51.17 time= 38.23
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=  55.54

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    2692 steps. Energy=    -453.6746718       time=      43.28
 Minus side of path:                    2059 steps. Energy=    -451.6132714       time=      31.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.6746718  10.020         -443.6546034  7.9587         -451.6132714  82.063  27.677   5.942  36.686
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     95846.    
 decide> The unconnected minima in the chain and their distances are:
     7       45.76     9 
 

 tryconnect> 455-iteration DNEB run for minima 7_F and 9_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 455 RMS= 0.0972 Dev= 5.51% S= 60.01 time= 45.72
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         72
 Converged to TS (number of iterations):         88
 DNEB run yielded 2 true transition state(s) time= 117.74
 isnewts> transition state is the same as number        4 energy=     -445.8051711202
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        6 energy=     -443.6546033618
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1304 steps. Energy=    -448.4820488       time=      15.99
 Minus side of path:                    1300 steps. Energy=    -448.3335949       time=      15.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4820488  2.6769         -445.8051711  2.5284         -448.3335949  13.477  10.678  16.833  12.951
        Known (#7)                                              Known (#8)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    2695 steps. Energy=    -453.7179648       time=      56.28
 Minus side of path:                    2055 steps. Energy=    -451.6132714       time=      36.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.7179648  10.063         -443.6546034  7.9587         -451.6132714  85.565  27.741   6.255  34.855
        *NEW* (Placed in 12)                                    Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=    0.10602E+06
 decide> The unconnected minima in the chain and their distances are:
     8       27.40     5     5       40.68     4     3       26.26     1 
 

 tryconnect> 280-iteration DNEB run for minima 5_U and 8_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0160 Dev= 0.15% S= 27.68 time= 17.37
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  30.60

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1274 steps. Energy=    -448.9250093       time=      17.16
 Minus side of path:                    1517 steps. Energy=    -448.3335949       time=      22.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9250093 0.74121         -448.1837987 0.14980         -448.3335949  33.370  27.549   1.611 135.341
        Known (#5)                                              Known (#8)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 420-iteration DNEB run for minima 4_U and 5_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0419 Dev= 1.60% S= 50.42 time= 38.93
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=  58.83

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    2055 steps. Energy=    -449.1003836       time=      27.94
 Minus side of path:                    1720 steps. Energy=    -447.7312423       time=      21.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.1003836  5.7425         -443.3579328  4.3733         -447.7312423  74.220  20.074  13.832  15.760
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 3_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0688 Dev= 0.61% S= 27.04 time= 13.29
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  33.29
 isnewts> transition state is the same as number        1 energy=     -445.1153958738
 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:                    1436 steps. Energy=    -447.8768534       time=      16.03
 Minus side of path:                    1307 steps. Energy=    -445.1173176       time=      14.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8768534  2.7615         -445.1153959 0.19218E-02     -445.1173176  16.817  11.770   6.663  32.718
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=    0.10221E+06
 decide> The unconnected minima in the chain and their distances are:
     5       43.27     3     3       27.67     9 
 

 tryconnect> 420-iteration DNEB run for minima 3_U and 5_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0682 Dev= 1.65% S= 52.99 time= 38.50
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=  58.82
 isnewts> transition state is the same as number       10 energy=     -443.3579327873
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    2061 steps. Energy=    -449.1003836       time=      28.41
 Minus side of path:                    1727 steps. Energy=    -447.7312423       time=      22.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.1003836  5.7425         -443.3579328  4.3733         -447.7312423  74.227  20.063  13.781  15.819
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 3_U and 9_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0266 Dev= 0.09% S= 27.95 time= 17.30
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=  30.74

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1384 steps. Energy=    -444.8265417       time=      15.36
 Minus side of path:                    1340 steps. Energy=    -445.1173177       time=      14.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.8265417 0.36462         -444.4619251 0.65539         -445.1173177  29.561  27.709   1.698 128.351
        Known (#9)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     91110.    
 decide> The unconnected minima in the chain and their distances are:
     6       45.00     4 
 

 tryconnect> 455-iteration DNEB run for minima 4_S and 6_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0514 Dev= 4.32% S= 58.98 time= 44.62
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         98
 Converged to TS (number of iterations):        100
 DNEB run yielded 2 true transition state(s) time= 112.69
 isnewts> transition state is the same as number        1 energy=     -445.1153959823
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        2 energy=     -446.3870753979
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1293 steps. Energy=    -449.0641102       time=      13.90
 Minus side of path:                    1286 steps. Energy=    -448.9250093       time=      13.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0641102  2.6770         -446.3870754  2.5379         -448.9250093  13.536  10.704  16.699  13.055
        Known (#6)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     95022.    
 decide> The unconnected minima in the chain and their distances are:
     8       45.63     3 
 

 tryconnect> 455-iteration DNEB run for minima 3_S and 8_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0395 Dev= 1.23% S= 57.21 time= 44.74
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  44.76
 isnewts> transition state is the same as number       10 energy=     -443.3579327874
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     97176.    
 decide> The unconnected minima in the chain and their distances are:
     8       45.97     4 
 

 tryconnect> 455-iteration DNEB run for minima 4_S and 8_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0508 Dev= 3.62% S= 56.71 time= 44.60
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=  49.90
 isnewts> transition state is the same as number       10 energy=     -443.3579327873
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=    0.10703E+06
 decide> The unconnected minima in the chain and their distances are:
     6       47.48     3 
 

 tryconnect> 490-iteration DNEB run for minima 3_S and 6_F using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.1120 Dev= 2.48% S= 63.55 time= 51.74
 Following    2 images are candidates for TS:    4   10  
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):         51
 DNEB run yielded 2 true transition state(s) time=  84.26
 isnewts> transition state is the same as number       10 energy=     -443.3579327873
 tryconnect> Will not repeat search for TS      1 same as TS     10
 isnewts> transition state is the same as number        2 energy=     -446.3870753979
 tryconnect> Will not repeat search for TS      2 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.11688E+06
 decide> The unconnected minima in the chain and their distances are:
     7       48.89     4 
 

 tryconnect> 490-iteration DNEB run for minima 4_S and 7_F using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 490 RMS= 0.0488 Dev= 6.13% S= 64.54 time= 51.61
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=  56.45
 isnewts> transition state is the same as number       10 energy=     -443.3579327873
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.11731E+06
 decide> The unconnected minima in the chain and their distances are:
     7       48.95     3 
 

 tryconnect> 490-iteration DNEB run for minima 3_S and 7_F using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2452524026    
 Double-ended search iterations= 490 RMS= 0.0663 Dev= 4.38% S= 62.42 time= 51.76
 Following    2 images are candidates for TS:    4    9  
 Converged to TS (number of iterations):         68
 Converged to TS (number of iterations):         95
 DNEB run yielded 2 true transition state(s) time= 104.85
 isnewts> transition state is the same as number       10 energy=     -443.3579327873
 tryconnect> Will not repeat search for TS      1 same as TS     10
 isnewts> transition state is the same as number        4 energy=     -445.8051711202
 tryconnect> Will not repeat search for TS      2 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.12864E+06
 decide> The unconnected minima in the chain and their distances are:
     8       40.07     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 805 RMS= 0.0273 Dev= 4.50% S= 54.27 time= 139.05
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  65.09
 isnewts> transition state is the same as number        6 energy=     -443.6546033620
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=    0.13464E+06
 decide> The unconnected minima in the chain and their distances are:
     5       40.68     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0700 Dev= 8.38% S= 50.97 time= 138.61
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  62.36
 isnewts> transition state is the same as number       10 energy=     -443.3579327873
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.13851E+06
 decide> The unconnected minima in the chain and their distances are:
     5       51.74     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 5_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 525 RMS= 0.0576 Dev= 4.20% S= 67.20 time= 59.37
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=  58.36
 isnewts> transition state is the same as number        6 energy=     -443.6546033617
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.14350E+06
 decide> The unconnected minima in the chain and their distances are:
     8       41.55     9 
 

 tryconnect> 805-iteration DNEB run for minima 8_F and 9_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1300625854    
 Double-ended search iterations= 805 RMS= 0.0144 Dev= 5.65% S= 58.85 time= 139.05
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  49.95
 isnewts> transition state is the same as number        6 energy=     -443.6546033617
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.15516E+06
 decide> The unconnected minima in the chain and their distances are:
     5       53.74     9 
 

 tryconnect> 560-iteration DNEB run for minima 5_F and 9_S using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4234464577E-01
 Double-ended search iterations= 560 RMS= 0.0383 Dev= 2.94% S= 69.29 time= 67.63
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=  54.63
 isnewts> transition state is the same as number        6 energy=     -443.6546033617
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.16207E+06
 decide> The unconnected minima in the chain and their distances are:
     5       43.27     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0174 Dev= 5.23% S= 60.52 time= 138.91
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=  47.14
 isnewts> transition state is the same as number       10 energy=     -443.3579327873
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.17359E+06
 decide> The unconnected minima in the chain and their distances are:
     6       55.78     1 
 

 tryconnect> 560-iteration DNEB run for minima 1_S and 6_F using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 560 RMS= 0.0504 Dev= 5.34% S= 74.33 time= 67.55
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):        159
 Converged to TS (number of iterations):         77
 DNEB run yielded 2 true transition state(s) time= 138.75
 isnewts> transition state is the same as number        4 energy=     -445.8051711203
 tryconnect> Will not repeat search for TS      2 same as TS      4

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1326 steps. Energy=    -447.5510620       time=      14.60
 Minus side of path:                    1733 steps. Energy=    -450.1164141       time=      21.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.5510620 0.42714E-01     -447.5083485  2.6081         -450.1164141  38.494  35.276   2.623  83.124
        Known (#1)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.16370E+06
 decide> The unconnected minima in the chain and their distances are:
     8       54.70    15 
 

 tryconnect> 560-iteration DNEB run for minima 8_F and 15_S using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1830111189    
 Double-ended search iterations= 560 RMS= 0.0751 Dev= 7.37% S= 75.25 time= 67.53
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):        178
 Converged to TS (number of iterations):         98
 DNEB run yielded 2 true transition state(s) time= 142.56

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1624 steps. Energy=    -452.5468374       time=      18.98
 Minus side of path:                    1450 steps. Energy=    -451.6039191       time=      16.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5468374  3.5822         -448.9645994  2.6393         -451.6039191  49.600  26.678   2.231  97.733
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1767 steps. Energy=    -453.8366582       time=      21.69
 Minus side of path:                    1635 steps. Energy=    -452.4010048       time=      19.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8366582  6.2367         -447.5999958  4.8010         -452.4010048  68.035  23.215  11.727  18.590
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=    0.17101E+06
 decide> The unconnected minima in the chain and their distances are:
     8       48.16    16    16       39.00    15 
 

 tryconnect> 490-iteration DNEB run for minima 8_F and 16_U using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.1081 Dev= 2.62% S= 55.86 time= 51.81
 Following    2 images are candidates for TS:    4   14  
 Converged to TS (number of iterations):         63
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=  65.07

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1717 steps. Energy=    -451.6039191       time=      20.70
 Minus side of path:                    1892 steps. Energy=    -452.8146533       time=      23.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6039191  3.0286         -448.5753157  4.2393         -452.8146533  63.050  54.465   1.748 124.739
        Known (#17)                                             *NEW* (Placed in 20)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1230 steps. Energy=    -452.5468374       time=      12.66
 Minus side of path:                    1310 steps. Energy=    -453.0819401       time=      13.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.5468374 0.73708E-02     -452.5394667 0.54247         -453.0819401  12.438  12.293   3.809  57.235
        Known (#16)                                             *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 15_S and 16_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0588 Dev= 1.56% S= 48.13 time= 32.04
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=  56.29

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1345 steps. Energy=    -453.7776765       time=      14.56
 Minus side of path:                    1574 steps. Energy=    -452.4275013       time=      18.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.7776765  6.7325         -447.0452215  5.3823         -452.4275013  46.588  29.884   3.757  58.031
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=    0.10051E+06
 decide> The unconnected minima in the chain and their distances are:
     8       39.63    20    16       31.67    22    23       18.67    15 
 

 tryconnect> 385-iteration DNEB run for minima 8_F and 20_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0510 Dev= 0.42% S= 41.44 time= 32.11
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        176
 DNEB run yielded 1 true transition state(s) time=  97.85

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1343 steps. Energy=    -448.3335949       time=      14.30
 Minus side of path:                    2033 steps. Energy=    -451.9025082       time=      26.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3335949 0.99182E-01     -448.2344132  3.6681         -451.9025082  48.175  47.263   2.202  98.997
        Known (#8)                                              *NEW* (Placed in 24)
 Unconnected minimum 24 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 16_U and 22_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0900 Dev= 2.16% S= 33.56 time= 21.57
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=  40.32

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1286 steps. Energy=    -453.7776765       time=      13.54
 Minus side of path:                    1334 steps. Energy=    -454.1899272       time=      14.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.7776765  2.6310         -451.1466806  3.0432         -454.1899272  41.216  34.464   3.463  62.944
        Known (#22)                                             *NEW* (Placed in 25)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 15_S and 23_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0577 Dev= 0.07% S= 19.06 time= 6.90
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 115.91
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 25 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     30573.    
 decide> The unconnected minima in the chain and their distances are:
    24       25.02    20    21       12.36    25    23       18.67    15 
 

 tryconnect> 245-iteration DNEB run for minima 20_U and 24_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0147 Dev= 0.06% S= 25.16 time= 13.14
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  24.56

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1199 steps. Energy=    -451.9025082       time=      12.14
 Minus side of path:                    1339 steps. Energy=    -452.8146533       time=      14.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9025082 0.30026E-02     -451.8995056 0.91515         -452.8146533  25.434  25.033   1.587 137.354
        Known (#24)                                             Known (#20)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 21_F and 25_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0711 Dev= 0.03% S= 12.43 time= 2.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=  35.62

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1326 steps. Energy=    -454.1899272       time=      14.03
 Minus side of path:                    1236 steps. Energy=    -453.0819401       time=      12.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.1899272  1.2376         -452.9523224 0.12962         -453.0819401  18.511  12.372   3.717  58.654
        Known (#25)                                             Known (#21)
 Unconnected minimum 25 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 15_S and 23_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1300625854    
 Double-ended search iterations= 805 RMS= 0.0106 Dev= 5.56% S= 24.49 time= 138.93
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  26.82

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1380 steps. Energy=    -452.4275013       time=      14.87
 Minus side of path:                    1257 steps. Energy=    -450.1164141       time=      13.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4275013  2.3354         -450.0921284 0.24286E-01     -450.1164141  19.407  18.685   2.919  74.682
        Known (#23)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -447.5510620 0.42714E-01    -447.5083485  2.6081        -450.1164141  38.494  35.276   2.623  83.124
  25     -450.1164141 0.24286E-01    -450.0921284  2.3354        -452.4275013  19.407  18.685   2.919  74.682
  20     -452.4275013  5.3823        -447.0452215  6.7325        -453.7776765  46.588  29.884   3.757  58.031
  22     -453.7776765  2.6310        -451.1466806  3.0432        -454.1899272  41.216  34.464   3.463  62.944
  24     -454.1899272  1.2376        -452.9523224 0.12962        -453.0819401  18.511  12.372   3.717  58.654
  19     -453.0819401 0.54247        -452.5394667 0.73708E-02    -452.5468374  12.438  12.293   3.809  57.235
  16     -452.5468374  3.5822        -448.9645994  2.6393        -451.6039191  49.600  26.678   2.231  97.733
  18     -451.6039191  3.0286        -448.5753157  4.2393        -452.8146533  63.050  54.465   1.748 124.739
  23     -452.8146533 0.91515        -451.8995056 0.30026E-02    -451.9025082  25.434  25.033   1.587 137.354
  21     -451.9025082  3.6681        -448.2344132 0.99182E-01    -448.3335949  48.175  47.263   2.202  98.997
   4     -448.3335949  2.5284        -445.8051711  2.6769        -448.4820488  13.477  10.680  16.847  12.940
   3     -448.4820488  2.6635        -445.8185401  1.4943        -447.3128016  80.227  69.500   1.463 149.030

 Number of TS in the path       =     12
 Number of cycles               =     24

 Elapsed time=                              5112.06
 OPTIM> # of energy calls=                        878 time=           6.54 %=  0.1
 OPTIM> # of energy+gradient calls=            386822 time=        2885.70 %= 56.4
 OPTIM> # of energy+gradient+Hessian calls=      3672 time=        1031.27 %= 20.2
