
 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 05/27/2012 at 22:10:18
  [-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> Constraint potential parameters read from file congeom.dat
 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      90.70808282    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.58878E+06
 decide> The unconnected minima in the chain and their distances are:
     2       83.72     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1534 fraction=    0.990000 images=     9 time=       3.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1559 steps, energy/image=    -387.6819926     RMS=.5593080285     images=  10
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   91.85     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.7242371427E-01
 Double-ended search iterations= 805 RMS= 0.0268 Dev= 6.15% S= 101.99 time= 139.39
 Following    3 images are candidates for TS:   10   13   20  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        117
 Converged to TS (number of iterations):         52
 DNEB run yielded 2 true transition state(s) time= 244.17

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1321 steps. Energy=    -446.7777834       time=      15.11
 Minus side of path:                    1715 steps. Energy=    -449.1115405       time=      21.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.7777834 0.14635         -446.6314286  2.4801         -449.1115405  48.969  43.576   2.100 103.804
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   160  173 from     0.46000E-01 to     0.46169E-01 ref=     2.5620    
 checkperc> Increasing con cutoff atoms   175  176 from     0.18027E-01 to     0.18322E-01 ref=     2.1365    
 checkperc> Increasing con cutoff atoms   186  187 from     0.32078E-02 to     0.34241E-02 ref=     2.1649    
 checkperc> Increasing con cutoff atoms   186  188 from     0.97060E-02 to     0.10098E-01 ref=     2.4976    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1651 steps. Energy=    -448.0437024       time=      19.76
 Minus side of path:                    1494 steps. Energy=    -448.0973399       time=      18.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0437024 0.47994         -447.5637644 0.53358         -448.0973399  49.198  45.382   1.579 138.039
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.13365E+06
 decide> The unconnected minima in the chain and their distances are:
     5       51.07     1 
 

 tryconnect> Interpolation for minima 1_S and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    669 fraction=    0.990000 images=     5 time=       1.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    694 steps, energy/image=    -426.6562415     RMS=1.643847439     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   55.26     Attempts, images and iterations=     0    16   560
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 560 RMS= 0.0463 Dev= 4.94% S= 59.33 time= 66.89
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         34
 DNEB run yielded 2 true transition state(s) time=  50.64

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1240 steps. Energy=    -451.7309006       time=      12.54
 Minus side of path:                    1200 steps. Energy=    -450.5867733       time=      11.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7309006  3.1902         -448.5406926  2.0461         -450.5867733   7.273   6.640  32.465   6.715
        *NEW* (Placed in 6)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    12   16 from     0.29840E-01 to     0.29855E-01 ref=     2.5150    
 checkperc> Increasing con cutoff atoms    14   16 from     0.43942E-02 to     0.43994E-02 ref=     1.4753    
 checkperc> Increasing con cutoff atoms    20   21 from     0.14423E-01 to     0.14473E-01 ref=     2.1044    
 checkperc> Increasing con cutoff atoms    22   29 from     0.23177E-02 to     0.23536E-02 ref=     4.6472    
 checkperc> Increasing con cutoff atoms    23   29 from     0.47197E-02 to     0.47228E-02 ref=     5.7116    
 checkperc> Increasing con cutoff atoms    80   85 from     0.68535E-02 to     0.69991E-02 ref=     2.1573    
 checkperc> Increasing con cutoff atoms    81   83 from     0.16175E-01 to     0.16528E-01 ref=     2.1473    
 checkperc> Increasing con cutoff atoms    90   92 from     0.88976E-02 to     0.89145E-02 ref=     3.1369    
 checkperc> Increasing con cutoff atoms   132  135 from     0.13868E-01 to     0.14376E-01 ref=     2.0089    
 checkperc> Increasing con cutoff atoms   136  139 from     0.18770E-01 to     0.19178E-01 ref=     2.1502    
 Unconnected minimum 6 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1399 steps. Energy=    -450.1187334       time=      15.04
 Minus side of path:                    1350 steps. Energy=    -451.7309006       time=      14.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1187334  4.0811         -446.0376409  5.6933         -451.7309006  32.512  18.948   2.515  86.667
        *NEW* (Placed in 7)                                     Known (#6)
 checkperc> Increasing con cutoff atoms    33   35 from     0.25642E-02 to     0.25680E-02 ref=     1.4151    
 checkperc> Increasing con cutoff atoms    84   85 from     0.44824E-02 to     0.47254E-02 ref=     1.7690    
 checkperc> Increasing con cutoff atoms   186  191 from     0.48748E-02 to     0.49163E-02 ref=     3.8997    
 checkperc> Increasing con cutoff atoms   186  192 from     0.75647E-02 to     0.75968E-02 ref=     4.9776    
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     65010.    
 decide> The unconnected minima in the chain and their distances are:
     5       40.17     7 
 

 tryconnect> Interpolation for minima 5_F and 7_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     7
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    563 fraction=    0.990000 images=     4 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    588 steps, energy/image=    -437.0465973     RMS=.8563470284     images=   5
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   41.62     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0340 Dev= 0.49% S= 41.88 time= 37.58
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=  56.13

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1319 steps. Energy=    -449.9094837       time=      13.99
 Minus side of path:                    1300 steps. Energy=    -448.2543991       time=      13.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9094837  1.8217         -448.0878281 0.16657         -448.2543991  34.286  32.599   2.156 101.093
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms   184  185 from     0.70449E-03 to     0.79544E-03 ref=     1.4036    
 checkperc> Increasing con cutoff atoms   185  186 from     0.70748E-03 to     0.84638E-03 ref=     1.0809    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     17787.    
 decide> The unconnected minima in the chain and their distances are:
     5       14.78     9     8       24.39     7 
 

 tryconnect> Interpolation for minima 5_F and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   137
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     82 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    107 steps, energy/image=    -443.5100945     RMS=.7863815977E-01 images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   17.36     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.0305 Dev= 0.52% S= 14.81 time= 6.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=  63.64

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1209 steps. Energy=    -448.0437024       time=      12.16
 Minus side of path:                    1317 steps. Energy=    -448.2543991       time=      13.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0437024 0.56198E-03     -448.0431405 0.21126         -448.2543991  14.992  14.782   2.053 106.177
        Known (#5)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 7_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    98
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    121 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    146 steps, energy/image=    -429.4829815     RMS=4.819369140     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   31.44     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 315 RMS= 0.0234 Dev= 0.20% S= 24.70 time= 21.17
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  29.27

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1305 steps. Energy=    -449.9094837       time=      13.68
 Minus side of path:                    1247 steps. Energy=    -450.1112894       time=      12.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9094837 0.11024         -449.7992459 0.31204         -450.1112894  19.645  19.405   2.949  73.921
        Known (#8)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    84   85 from     0.47254E-02 to     0.47393E-02 ref=     1.7690    
 checkperc> Increasing con cutoff atoms   105  108 from     0.15511E-01 to     0.15590E-01 ref=     2.1048    
 checkperc> Increasing con cutoff atoms   112  115 from     0.14200E-01 to     0.15169E-01 ref=     2.0984    
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     334.86    
 decide> The unconnected minima in the chain and their distances are:
    10        6.94     7 
 

 tryconnect> Interpolation for minima 7_S and 10_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   201
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -444.4067736     RMS=3.509734616     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   13.77     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.0274 Dev= 0.11% S= 6.94 time= 4.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  23.22

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1208 steps. Energy=    -450.1112894       time=      12.24
 Minus side of path:                    1254 steps. Energy=    -450.1187334       time=      12.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1112894 0.16972E-01     -450.0943175 0.24416E-01     -450.1187334   6.971   6.937   4.151  52.524
        Known (#10)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -450.5867733  2.0461        -448.5406926  3.1902        -451.7309006   7.273   6.640  32.465   6.715
   4     -451.7309006  5.6933        -446.0376409  4.0811        -450.1187334  32.512  18.948   2.515  86.667
   8     -450.1187334 0.24416E-01    -450.0943175 0.16972E-01    -450.1112894   6.971   6.937   4.151  52.524
   7     -450.1112894 0.31204        -449.7992459 0.11024        -449.9094837  19.645  19.405   2.949  73.921
   5     -449.9094837  1.8217        -448.0878281 0.16657        -448.2543991  34.286  32.599   2.156 101.093
   6     -448.2543991 0.21126        -448.0431405 0.56198E-03    -448.0437024  14.992  14.782   2.053 106.177
   2     -448.0437024 0.47994        -447.5637644 0.53358        -448.0973399  49.198  45.382   1.579 138.039

 Number of TS in the path       =      7
 Number of cycles               =      5

 Elapsed time=                               991.11
 OPTIM> # of energy calls=                         12 time=           0.09 %=  0.0
 OPTIM> # of energy+gradient calls=             71861 time=         532.49 %= 53.7
 OPTIM> # of energy+gradient+Hessian calls=       778 time=         220.41 %= 22.2
