
 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 21:16:23
  [-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=    -452.6623864     RMS force=    0.9793156762E-06
 OPTIM> Final energy  =    -452.4880015     RMS force=    0.9037568073E-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=    0.39890E+06
 decide> The unconnected minima in the chain and their distances are:
     2       73.61     1 
 

 tryconnect> 770-iteration DNEB run for minima 1_S and 2_F using 22 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9243305120E-01
 Double-ended search iterations= 770 RMS= 0.0160 Dev= 5.05% S= 86.28 time= 129.42
 Following    2 images are candidates for TS:   11   17  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        244
 DNEB run yielded 1 true transition state(s) time= 271.01

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1360 steps. Energy=    -452.4880015       time=      15.44
 Minus side of path:                    1290 steps. Energy=    -450.4123102       time=      13.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4880015  2.0993         -450.3886778 0.23632E-01     -450.4123102  16.429  14.715   4.157  52.440
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.34644E+06
 decide> The unconnected minima in the chain and their distances are:
     3       70.23     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 3_F using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 735 RMS= 0.0742 Dev= 5.52% S= 79.77 time= 116.49
 Following    3 images are candidates for TS:   10   12   17  
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 399.70
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.69288E+06
 decide> The unconnected minima in the chain and their distances are:
     3       70.23     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 805 RMS= 0.0262 Dev= 4.95% S= 80.88 time= 140.76
 Following    3 images are candidates for TS:   11   13   19  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):        154
 DNEB run yielded 2 true transition state(s) time= 252.48

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1321 steps. Energy=    -450.3174770       time=      16.54
 Minus side of path:                    1319 steps. Energy=    -450.9667854       time=      14.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3174770  3.4371         -446.8804058  4.0864         -450.9667854  11.828  10.884  12.278  17.755
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1270 steps. Energy=    -450.9159296       time=      14.36
 Minus side of path:                    1430 steps. Energy=    -451.5508034       time=      18.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9159296 0.70705E-02     -450.9088591 0.64194         -451.5508034  16.963  16.520   2.232  97.688
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=    0.15711E+06
 decide> The unconnected minima in the chain and their distances are:
     3       51.67     4     4       10.32     6     7       26.23     1 
 

 tryconnect> 525-iteration DNEB run for minima 3_F and 4_U using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 525 RMS= 0.0363 Dev= 3.68% S= 55.58 time= 60.10
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):        151
 Converged to TS (number of iterations):         99
 DNEB run yielded 2 true transition state(s) time= 153.76
 isnewts> transition state is the same as number        3 energy=     -450.9088590973
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1235 steps. Energy=    -450.9159296       time=      12.81
 Minus side of path:                    1450 steps. Energy=    -451.5508034       time=      15.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9159296 0.70705E-02     -450.9088591 0.64194         -451.5508034  16.963  16.520   2.233  97.640
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1473 steps. Energy=    -450.9476724       time=      16.39
 Minus side of path:                    1470 steps. Energy=    -452.3161350       time=      16.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9476724 0.21460         -450.7330717  1.5831         -452.3161350  43.110  40.805   1.334 163.453
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 4_U and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1141 Dev= 0.20% S= 10.80 time= 2.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  23.27
 isnewts> transition state is the same as number        2 energy=     -446.8804057797
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1320 steps. Energy=    -450.3174770       time=      14.12
 Minus side of path:                    1339 steps. Energy=    -450.9667854       time=      14.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3174770  3.4371         -446.8804058  4.0864         -450.9667854  11.828  10.884  12.284  17.746
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 7_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1353 Dev= 1.62% S= 29.63 time= 12.78
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):        125
 Converged to TS (number of iterations):         38
 DNEB run yielded 2 true transition state(s) time=  99.59

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1553 steps. Energy=    -454.6175570       time=      18.34
 Minus side of path:                    1327 steps. Energy=    -450.9619968       time=      15.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.6175570  3.7929         -450.8246680 0.13733         -450.9619968  36.783  33.404   3.591  60.710
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1235 steps. Energy=    -455.5211043       time=      13.84
 Minus side of path:                    1186 steps. Energy=    -455.9880470       time=      12.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.5211043  3.5644         -451.9566776  4.0314         -455.9880470   9.091   8.190  30.569   7.131
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      5 missing connections, weight=     37673.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.25     9     8        9.01     5     5       10.66     6     7        8.03    11    11       24.65     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 9_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1210 Dev= 0.07% S= 27.65 time= 17.16
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  25.03

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1304 steps. Energy=    -452.2950171       time=      15.15
 Minus side of path:                    1306 steps. Energy=    -452.4880015       time=      15.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2950171 0.29928         -451.9957405 0.49226         -452.4880015  25.556  25.105   1.924 113.308
        *NEW* (Placed in 14)                                    Known (#2)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0255 Dev= 0.00% S= 9.01 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  26.13

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1308 steps. Energy=    -450.9476724       time=      16.11
 Minus side of path:                    1360 steps. Energy=    -450.9667854       time=      17.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9476724 0.71514E-04     -450.9476009 0.19184E-01     -450.9667854   9.014   9.004   3.439  63.394
        Known (#8)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0110 Dev= 0.00% S= 10.66 time= 2.41
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  29.84

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1301 steps. Energy=    -450.9667854       time=      17.76
 Minus side of path:                    1287 steps. Energy=    -450.9159296       time=      15.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9667854 0.54077E-01     -450.9127084 0.32212E-02     -450.9159296  10.850  10.654   1.903 114.533
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5040 Dev= 0.04% S= 8.56 time= 1.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  27.98

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1299 steps. Energy=    -450.9619968       time=      18.19
 Minus side of path:                    1277 steps. Energy=    -451.5508034       time=      17.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9619968  3.4711         -447.4908777  4.0599         -451.5508034   8.772   8.034  25.503   8.548
        Known (#11)                                             Known (#7)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 11_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0636 Dev= 0.63% S= 26.48 time= 13.12
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=  61.28

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1318 steps. Energy=    -452.6623864       time=      14.53
 Minus side of path:                    1376 steps. Energy=    -455.5211043       time=      15.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6623864  2.5317         -450.1306724  5.3904         -455.5211043  31.147  21.152   1.902 114.619
        Known (#1)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     6397.4    
 decide> The unconnected minima in the chain and their distances are:
    14        3.59     9    10       18.52    12 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0063 Dev= 0.00% S= 3.59 time= 1.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=  45.00

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1209 steps. Energy=    -452.2950171       time=      13.58
 Minus side of path:                    1294 steps. Energy=    -452.3161349       time=      15.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2950171 0.22117E-04     -452.2949950 0.21140E-01     -452.3161349   3.596   3.587   2.717  80.242
        Known (#14)                                             Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 10_F and 12_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0522 Dev= 0.03% S= 18.65 time= 6.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=  33.10

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1267 steps. Energy=    -455.5211043       time=      13.97
 Minus side of path:                    1161 steps. Energy=    -454.6175570       time=      12.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.5211043 0.94469         -454.5764112 0.41146E-01     -454.6175570  19.356  18.523   2.291  95.163
        Known (#12)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -452.6623864  2.5317        -450.1306724  5.3904        -455.5211043  31.147  21.152   1.902 114.619
  15     -455.5211043 0.94469        -454.5764112 0.41146E-01    -454.6175570  19.356  18.523   2.291  95.163
   7     -454.6175570  3.7929        -450.8246680 0.13733        -450.9619968  36.783  33.404   3.591  60.710
  12     -450.9619968  3.4711        -447.4908777  4.0599        -451.5508034   8.772   8.034  25.503   8.548
   3     -451.5508034 0.64194        -450.9088591 0.70705E-02    -450.9159296  16.963  16.520   2.232  97.688
  11     -450.9159296 0.32212E-02    -450.9127084 0.54077E-01    -450.9667854  10.850  10.654   1.903 114.533
  10     -450.9667854 0.19184E-01    -450.9476009 0.71514E-04    -450.9476724   9.014   9.004   3.439  63.394
   5     -450.9476724 0.21460        -450.7330717  1.5831        -452.3161350  43.110  40.805   1.334 163.453
  14     -452.3161350 0.21140E-01    -452.2949950 0.22136E-04    -452.2950171   3.596   3.587   2.717  80.242
   9     -452.2950171 0.29928        -451.9957405 0.49226        -452.4880015  25.556  25.105   1.924 113.308

 Number of TS in the path       =     10
 Number of cycles               =      6

 Elapsed time=                              2417.24
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            137099 time=        1030.03 %= 42.6
 OPTIM> # of energy+gradient+Hessian calls=      2425 time=         727.59 %= 30.1
