
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/24/2012 at 12:09:20
  [-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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -450.5867733     RMS force=    0.8717231598E-06
 OPTIM> Final energy  =    -448.0973399     RMS force=    0.8545232140E-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=    0.58687E+06
 decide> The unconnected minima in the chain and their distances are:
     2       83.72     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8803147734E-01
 Double-ended search iterations= 805 RMS= 0.0322 Dev= 7.75% S= 102.05 time= 139.80
 Following    3 images are candidates for TS:   12   17   20  
 Converged to TS (number of iterations):        159
 Converged to TS (number of iterations):        101
 Converged to TS (number of iterations):        148
 DNEB run yielded 3 true transition state(s) time= 234.13

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1745 steps. Energy=    -449.0495841       time=      20.74
 Minus side of path:                    1452 steps. Energy=    -449.1223769       time=      15.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0495841  1.0543         -447.9952621  1.1271         -449.1223769  43.940  30.209   1.872 116.482
        *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:                    1807 steps. Energy=    -450.3336629       time=      21.79
 Minus side of path:                    1507 steps. Energy=    -448.0437024       time=      16.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3336629  2.4951         -447.8385755 0.20513         -448.0437024  59.485  52.659   1.923 113.383
        *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:                    2063 steps. Energy=    -448.0973399       time=      26.70
 Minus side of path:                    1689 steps. Energy=    -449.0042037       time=      19.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0973399 0.80704         -447.2902992  1.7139         -449.0042037  76.308  67.171   1.825 119.469
        Known (#2)                                              *NEW* (Placed in 7)
 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      4 steps with      3 missing connections, weight=    0.11626E+06
 decide> The unconnected minima in the chain and their distances are:
     2       38.23     5     6       37.56     3     3       19.48     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 5_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0276 Dev= 0.98% S= 40.29 time= 31.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=  57.94

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1463 steps. Energy=    -448.0973399       time=      15.95
 Minus side of path:                    1628 steps. Energy=    -448.0437024       time=      18.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0973399 0.53358         -447.5637644 0.47994         -448.0437024  49.199  45.382   1.579 138.048
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 3_U and 6_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0379 Dev= 3.69% S= 41.36 time= 31.70
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):        107
 DNEB run yielded 2 true transition state(s) time=  80.32

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1254 steps. Energy=    -450.1112894       time=      12.78
 Minus side of path:                    1202 steps. Energy=    -449.0495841       time=      12.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1112894  3.1613         -446.9499793  2.0996         -449.0495841   7.325   6.671  32.080   6.796
        *NEW* (Placed in 8)                                     Known (#3)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1314 steps. Energy=    -449.9094837       time=      13.69
 Minus side of path:                    1292 steps. Energy=    -448.2543991       time=      13.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9094837  1.8217         -448.0878281 0.16657         -448.2543991  34.286  32.598   2.157 101.070
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1568 Dev= 1.02% S= 21.08 time= 6.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  81.30

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1374 steps. Energy=    -451.6350082       time=      14.53
 Minus side of path:                    1192 steps. Energy=    -450.0095757       time=      11.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6350082  3.8426         -447.7924397  2.2171         -450.0095757  28.643  24.351   2.908  74.959
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     18995.    
 decide> The unconnected minima in the chain and their distances are:
     6       14.78    10     9       19.40     8     8       20.38     1 
 

 tryconnect> 140-iteration DNEB run for minima 6_F and 10_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0229 Dev= 0.01% S= 14.81 time= 4.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        164
 DNEB run yielded 1 true transition state(s) time=  82.20

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1303 steps. Energy=    -448.2543991       time=      13.51
 Minus side of path:                    1180 steps. Energy=    -448.0437024       time=      11.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.2543991 0.21126         -448.0431405 0.56198E-03     -448.0437024  14.991  14.781   2.053 106.189
        Known (#10)                                             Known (#6)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 8_U and 9_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.5950 Dev= 0.05% S= 19.50 time= 6.58
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  26.30

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1253 steps. Energy=    -450.1112894       time=      12.79
 Minus side of path:                    1283 steps. Energy=    -449.9094837       time=      17.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1112894 0.31204         -449.7992459 0.11024         -449.9094837  19.645  19.405   2.949  73.919
        Known (#8)                                              Known (#9)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 8_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.2183 Dev= 0.36% S= 22.89 time= 9.79
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        138
 DNEB run yielded 1 true transition state(s) time=  81.05

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1268 steps. Energy=    -450.1112894       time=      13.77
 Minus side of path:                    1256 steps. Energy=    -450.9901480       time=      13.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1112894  1.7697         -448.3415453  2.6486         -450.9901480  42.491  40.844   2.570  84.836
        Known (#8)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     14781.    
 decide> The unconnected minima in the chain and their distances are:
     3       19.48     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0247 Dev= 4.54% S= 29.01 time= 138.12
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  75.92

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1237 steps. Energy=    -450.0095757       time=      13.45
 Minus side of path:                    1334 steps. Energy=    -449.0495841       time=      14.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0095757  2.7685         -447.2411208  1.8085         -449.0495841  42.700  41.124   2.552  85.436
        Known (#12)                                             Known (#3)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     16920.    
 decide> The unconnected minima in the chain and their distances are:
     8       20.38     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.3138 Dev= 3.84% S= 27.50 time= 138.17
 Following    2 images are candidates for TS:    5   15  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):        137
 DNEB run yielded 2 true transition state(s) time=  98.61
 isnewts> transition state is the same as number       10 energy=     -448.3415452521
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1205 steps. Energy=    -450.5867733       time=      13.14
 Minus side of path:                    1232 steps. Energy=    -451.7309006       time=      13.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5867733  2.0461         -448.5406926  3.1902         -451.7309006   7.273   6.640  32.466   6.715
        Known (#1)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1241 steps. Energy=    -450.9901480       time=      13.82
 Minus side of path:                    1291 steps. Energy=    -450.1112894       time=      14.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9901480  2.6486         -448.3415453  1.7697         -450.1112894  42.491  40.845   2.567  84.914
        Known (#13)                                             Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     8018.7    
 decide> The unconnected minima in the chain and their distances are:
     8       20.02    14 
 

 tryconnect> 210-iteration DNEB run for minima 8_F and 14_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.0768 Dev= 1.39% S= 22.08 time= 9.44
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  77.88
 isnewts> transition state is the same as number       10 energy=     -448.3415452521
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     9569.6    
 decide> The unconnected minima in the chain and their distances are:
     3       21.23    14 
 

 tryconnect> 210-iteration DNEB run for minima 3_F and 14_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.2704 Dev= 1.30% S= 23.39 time= 9.44
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=  31.09
 isnewts> transition state is the same as number        5 energy=     -446.9499792557
 tryconnect> Try the path again for ts      1 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:                    1277 steps. Energy=    -450.1112894       time=      13.44
 Minus side of path:                    1198 steps. Energy=    -449.0495841       time=      12.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1112894  3.1613         -446.9499793  2.0996         -449.0495841   7.325   6.672  32.018   6.809
        Known (#8)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     16037.    
 decide> The unconnected minima in the chain and their distances are:
     8       20.02    14 
 

 tryconnect> 805-iteration DNEB run for minima 8_F and 14_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0286 Dev= 4.14% S= 30.11 time= 138.39
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=  73.78

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1297 steps. Energy=    -450.1187334       time=      13.80
 Minus side of path:                    1293 steps. Energy=    -450.9901480       time=      13.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1187334  1.7426         -448.3761786  2.6140         -450.9901480  43.271  39.771   2.477  88.019
        *NEW* (Placed in 15)                                    Known (#13)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     6801.1    
 decide> The unconnected minima in the chain and their distances are:
    15       18.95    14 
 

 tryconnect> 175-iteration DNEB run for minima 14_S and 15_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1284 Dev= 1.15% S= 20.60 time= 6.53
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        148
 DNEB run yielded 1 true transition state(s) time=  86.50
 isnewts> transition state is the same as number       10 energy=     -448.3415452521
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     7481.2    
 decide> The unconnected minima in the chain and their distances are:
    15       19.56     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 15_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2577 Dev= 1.33% S= 21.53 time= 6.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        132
 DNEB run yielded 1 true transition state(s) time=  75.81
 isnewts> transition state is the same as number       10 energy=     -448.3415452521
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     13602.    
 decide> The unconnected minima in the chain and their distances are:
    15       18.95    14 
 

 tryconnect> 805-iteration DNEB run for minima 14_S and 15_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0227 Dev= 4.72% S= 28.01 time= 138.31
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        133
 DNEB run yielded 1 true transition state(s) time=  77.15
 isnewts> transition state is the same as number       10 energy=     -448.3415452521
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     14962.    
 decide> The unconnected minima in the chain and their distances are:
    15       19.56     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 15_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.1027 Dev= 3.53% S= 31.01 time= 138.03
 Following    2 images are candidates for TS:    3   16  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):        123
 DNEB run yielded 2 true transition state(s) time=  93.30
 isnewts> transition state is the same as number       12 energy=     -448.5406926445
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       10 energy=     -448.3415452520
 tryconnect> Will not repeat search for TS      2 same as TS     10

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1207 steps. Energy=    -450.5867733       time=      12.25
 Minus side of path:                    1248 steps. Energy=    -451.7309006       time=      12.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5867733  2.0461         -448.5406926  3.1902         -451.7309006   7.273   6.641  32.403   6.728
        Known (#1)                                              Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     19139.    
 decide> The unconnected minima in the chain and their distances are:
     3       21.23    14 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 14_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0593 Dev= 4.71% S= 30.73 time= 137.84
 Following    2 images are candidates for TS:    4   13  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):        134
 DNEB run yielded 2 true transition state(s) time=  99.24
 isnewts> transition state is the same as number        5 energy=     -446.9499792539
 tryconnect> Will not repeat search for TS      1 same as TS      5
 isnewts> transition state is the same as number       10 energy=     -448.3415452521
 tryconnect> Will not repeat search for TS      2 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     33501.    
 decide> The unconnected minima in the chain and their distances are:
     9       32.24    14 
 

 tryconnect> 315-iteration DNEB run for minima 9_F and 14_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.6970 Dev= 1.82% S= 36.13 time= 21.28
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 148.65
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     34315.    
 decide> The unconnected minima in the chain and their distances are:
     9       32.50     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 9_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1364 Dev= 3.09% S= 38.00 time= 21.24
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):        123
 DNEB run yielded 2 true transition state(s) time=  93.80
 isnewts> transition state is the same as number       12 energy=     -448.5406926449
 tryconnect> Will not repeat search for TS      1 same as TS     12

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1640 steps. Energy=    -449.8763434       time=      19.24
 Minus side of path:                    1994 steps. Energy=    -452.6073589       time=      25.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.8763434  1.8918         -447.9845536  4.6228         -452.6073589  72.961  62.191   1.919 113.599
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     53212.    
 decide> The unconnected minima in the chain and their distances are:
    12       37.61     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 12_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 385 RMS= 0.2164 Dev= 2.69% S= 43.20 time= 31.39
 Following    2 images are candidates for TS:    7    9  
 Converged to TS (number of iterations):        218
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time= 140.19
 isnewts> transition state is the same as number        7 energy=     -447.7924396623
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1230 steps. Energy=    -451.5632007       time=      12.59
 Minus side of path:                    1376 steps. Energy=    -451.6350082       time=      14.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5632007 0.48040         -451.0827970 0.55221         -451.6350082  23.331  22.944   2.062 105.731
        *NEW* (Placed in 18)                                    Known (#11)
 Unconnected minimum 18 found its way to F set.

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1376 steps. Energy=    -451.6350082       time=      14.83
 Minus side of path:                    1201 steps. Energy=    -450.0095757       time=      12.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6350082  3.8426         -447.7924397  2.2171         -450.0095757  28.643  24.351   2.908  74.958
        Known (#11)                                             Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     19119.    
 decide> The unconnected minima in the chain and their distances are:
    18       26.74     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 18_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0304 Dev= 0.64% S= 27.35 time= 16.72
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=  36.79

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1544 steps. Energy=    -455.3423495       time=      17.52
 Minus side of path:                    1259 steps. Energy=    -450.5867733       time=      13.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.3423495  5.0946         -450.2477046 0.33907         -450.5867733  31.563  25.531   2.099 103.860
        *NEW* (Placed in 19)                                    Known (#1)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     19506.    
 decide> The unconnected minima in the chain and their distances are:
    18       26.92    14 
 

 tryconnect> 280-iteration DNEB run for minima 14_S and 18_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2023 Dev= 1.87% S= 28.87 time= 16.68
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=  55.24

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1229 steps. Energy=    -451.7309006       time=      12.63
 Minus side of path:                    1518 steps. Energy=    -456.5004820       time=      17.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7309006 0.37074         -451.3601574  5.1403         -456.5004820  31.740  24.608   2.218  98.269
        Known (#14)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to S set.

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1220 steps. Energy=    -452.6524316       time=      12.46
 Minus side of path:                    1207 steps. Energy=    -451.5632007       time=      12.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6524316  3.1328         -449.5196065  2.0436         -451.5632007   7.211   6.589  34.382   6.340
        *NEW* (Placed in 21)                                    Known (#18)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     18169.    
 decide> The unconnected minima in the chain and their distances are:
    21       26.29    14 
 

 tryconnect> 245-iteration DNEB run for minima 14_S and 21_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1546 Dev= 0.23% S= 26.82 time= 12.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=  32.69
 isnewts> transition state is the same as number       21 energy=     -451.3601574347
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1227 steps. Energy=    -451.7309006       time=      12.53
 Minus side of path:                    1536 steps. Energy=    -456.5004820       time=      17.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7309006 0.37074         -451.3601574  5.1403         -456.5004820  31.741  24.608   2.219  98.240
        Known (#14)                                             Known (#20)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     21204.    
 decide> The unconnected minima in the chain and their distances are:
    21       27.68     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 21_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0755 Dev= 1.31% S= 29.46 time= 16.68
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=  34.58

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1221 steps. Energy=    -456.5004820       time=      12.50
 Minus side of path:                    1201 steps. Energy=    -455.3423495       time=      12.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5004820  3.1695         -453.3309403  2.0114         -455.3423495   7.199   6.562  33.642   6.480
        Known (#20)                                             Known (#19)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     24209.    
 decide> The unconnected minima in the chain and their distances are:
    21       28.93    20 
 

 tryconnect> 280-iteration DNEB run for minima 20_S and 21_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0507 Dev= 0.46% S= 29.80 time= 16.68
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  38.00

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1216 steps. Energy=    -452.6524316       time=      12.41
 Minus side of path:                    1697 steps. Energy=    -457.8801037       time=      20.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6524316 0.81890E-01     -452.5705416  5.3096         -457.8801037  32.760  30.054   1.575 138.409
        Known (#21)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 22 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     24522.    
 decide> The unconnected minima in the chain and their distances are:
    18       29.05    19 
 

 tryconnect> 280-iteration DNEB run for minima 18_F and 19_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0477 Dev= 0.25% S= 29.89 time= 16.70
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=  38.60

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1187 steps. Energy=    -451.5632007       time=      11.99
 Minus side of path:                    1524 steps. Energy=    -456.0330409       time=      17.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5632007 0.95454E-01     -451.4677471  4.5653         -456.0330409  35.835  33.274   1.821 119.695
        Known (#18)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 23 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     24985.    
 decide> The unconnected minima in the chain and their distances are:
    18       29.23    20 
 

 tryconnect> 280-iteration DNEB run for minima 18_F and 20_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0597 Dev= 0.62% S= 30.94 time= 16.68
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  29.52
 isnewts> transition state is the same as number       24 energy=     -453.3309402981
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1221 steps. Energy=    -456.5004820       time=      12.49
 Minus side of path:                    1188 steps. Energy=    -455.3423495       time=      12.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5004820  3.1695         -453.3309403  2.0114         -455.3423495   7.199   6.563  33.573   6.493
        Known (#20)                                             Known (#19)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 23 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     27340.    
 decide> The unconnected minima in the chain and their distances are:
    21       30.13    19 
 

 tryconnect> 315-iteration DNEB run for minima 19_S and 21_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0663 Dev= 1.86% S= 32.97 time= 21.11
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         47
 DNEB run yielded 2 true transition state(s) time=  53.83
 isnewts> transition state is the same as number       24 energy=     -453.3309402977
 tryconnect> Will not repeat search for TS      1 same as TS     24
 isnewts> transition state is the same as number       25 energy=     -452.5705416125
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 28 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1224 steps. Energy=    -452.6524316       time=      12.52
 Minus side of path:                    1744 steps. Energy=    -457.8801037       time=      21.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6524316 0.81890E-01     -452.5705416  5.3096         -457.8801037  32.763  30.060   1.577 138.199
        Known (#21)                                             Known (#22)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 23 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     36338.    
 decide> The unconnected minima in the chain and their distances are:
    21       26.29    14 
 

 tryconnect> 805-iteration DNEB run for minima 14_S and 21_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0199 Dev= 5.00% S= 29.59 time= 137.69
 Following    2 images are candidates for TS:    7   17  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=  47.30
 isnewts> transition state is the same as number       21 energy=     -451.3601574341
 tryconnect> Will not repeat search for TS      1 same as TS     21

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1505 steps. Energy=    -456.5004820       time=      16.97
 Minus side of path:                    1212 steps. Energy=    -452.6524316       time=      12.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5004820  4.1754         -452.3250498 0.32738         -452.6524316  34.549  28.973   2.023 107.773
        Known (#20)                                             Known (#21)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -450.5867733  2.0461        -448.5406926  3.1902        -451.7309006   7.273   6.640  32.466   6.715
  21     -451.7309006 0.37074        -451.3601574  5.1403        -456.5004820  31.740  24.608   2.218  98.269
  29     -456.5004820  4.1754        -452.3250498 0.32738        -452.6524316  34.549  28.973   2.023 107.773
  22     -452.6524316  3.1328        -449.5196065  2.0436        -451.5632007   7.211   6.589  34.382   6.340
  18     -451.5632007 0.48040        -451.0827970 0.55221        -451.6350082  23.331  22.944   2.062 105.731
   7     -451.6350082  3.8426        -447.7924397  2.2171        -450.0095757  28.643  24.351   2.908  74.959
  11     -450.0095757  2.7685        -447.2411208  1.8085        -449.0495841  42.700  41.124   2.552  85.436
   5     -449.0495841  2.0996        -446.9499793  3.1613        -450.1112894   7.325   6.671  32.080   6.796
   9     -450.1112894 0.31204        -449.7992459 0.11024        -449.9094837  19.645  19.405   2.949  73.919
   6     -449.9094837  1.8217        -448.0878281 0.16657        -448.2543991  34.286  32.598   2.157 101.070
   8     -448.2543991 0.21126        -448.0431405 0.56198E-03    -448.0437024  14.991  14.781   2.053 106.189
   4     -448.0437024 0.47994        -447.5637644 0.53358        -448.0973399  49.199  45.382   1.579 138.048

 Number of TS in the path       =     12
 Number of cycles               =     25

 Elapsed time=                              4488.77
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            334228 time=        2472.13 %= 55.1
 OPTIM> # of energy+gradient+Hessian calls=      3530 time=         991.46 %= 22.1
