
 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 17:42:59
  [-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:         0.05000       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=    -448.1361492     RMS force=    0.9064748194E-06
 OPTIM> Final energy  =    -451.9833963     RMS force=    0.9819256863E-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      62.35139570    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.11776E+06
 decide> The unconnected minima in the chain and their distances are:
     2       48.95     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=    11
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    472 fraction=    0.990000 images=     5 time=       1.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    497 steps, energy/image=    -414.8374214     RMS=1.993573167     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   53.95     Attempts, images and iterations=     0    16   560
 lbfgs> Final DNEB force constant     0.1019074390    
 Double-ended search iterations= 560 RMS= 0.0337 Dev= 4.93% S= 62.29 time= 66.76
 Following    2 images are candidates for TS:    7   13  
 Converged to TS (number of iterations):        144
 Converged to TS (number of iterations):         77
 DNEB run yielded 2 true transition state(s) time= 130.24

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1344 steps. Energy=    -448.1361492       time=      15.52
 Minus side of path:                    1288 steps. Energy=    -449.1113397       time=      16.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1361492 0.24291         -447.8932381  1.2181         -449.1113397  22.225  15.924   2.549  85.523
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    16   39 from     0.27785E-01 to     0.28055E-01 ref=     2.5511    
 checkperc> Increasing con cutoff atoms    20   25 from     0.11186     to     0.11208     ref=     5.2040    
 checkperc> Increasing con cutoff atoms    21   25 from     0.72518E-02 to     0.81440E-02 ref=     3.2031    
 checkperc> Increasing con cutoff atoms    22   25 from     0.78713E-02 to     0.86920E-02 ref=     2.1191    
 checkperc> Increasing con cutoff atoms    23   25 from     0.14682E-01 to     0.15106E-01 ref=     2.5596    
 checkperc> Increasing con cutoff atoms    24   28 from     0.44776E-02 to     0.45230E-02 ref=     2.8926    
 checkperc> Increasing con cutoff atoms    25   28 from     0.10584E-01 to     0.10980E-01 ref=     2.8888    
 checkperc> Increasing con cutoff atoms    36   39 from     0.94217E-02 to     0.10007E-01 ref=     2.0204    
 checkperc> Increasing con cutoff atoms    38   50 from     0.47954E-01 to     0.50089E-01 ref=     2.4818    
 checkperc> Increasing con cutoff atoms    41   47 from     0.35473E-01 to     0.35732E-01 ref=     3.6884    
 checkperc> Increasing con cutoff atoms    52   55 from     0.15887E-01 to     0.16457E-01 ref=     2.0875    
 checkperc> Increasing con cutoff atoms    52   74 from     0.51185E-01 to     0.54260E-01 ref=     2.4899    
 checkperc> Increasing con cutoff atoms    54   56 from     0.33759E-02 to     0.36384E-02 ref=     1.5399    
 checkperc> Increasing con cutoff atoms    54   75 from     0.96967E-02 to     0.10642E-01 ref=     2.4175    
 checkperc> Increasing con cutoff atoms    54   76 from     0.14038E-01 to     0.15307E-01 ref=     2.4607    
 checkperc> Increasing con cutoff atoms    54   77 from     0.28702E-01 to     0.33278E-01 ref=     2.5658    
 checkperc> Increasing con cutoff atoms   113  114 from     0.16471E-01 to     0.16496E-01 ref=     2.1349    
 checkperc> Increasing con cutoff atoms   136  139 from     0.22143E-01 to     0.22601E-01 ref=     2.1466    
 checkperc> Increasing con cutoff atoms   137  138 from     0.19749E-01 to     0.19909E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms   141  146 from     0.67115E-02 to     0.67159E-02 ref=     2.3491    
 checkperc> Increasing con cutoff atoms   141  148 from     0.96140E-02 to     0.96274E-02 ref=     4.5016    
 checkperc> Increasing con cutoff atoms   144  146 from     0.24580E-02 to     0.24604E-02 ref=     1.3770    
 checkperc> Increasing con cutoff atoms   154  155 from     0.78709E-02 to     0.78767E-02 ref=     2.1589    
 checkperc> Increasing con cutoff atoms   173  174 from     0.15467E-01 to     0.15470E-01 ref=     2.1254    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1177 steps. Energy=    -451.4928265       time=      14.84
 Minus side of path:                    1290 steps. Energy=    -451.2569581       time=      16.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.4928265  1.2115         -450.2813127 0.97565         -451.2569581  38.362  35.968   2.135 102.129
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    22   28 from     0.42335E-02 to     0.56866E-02 ref=     4.1978    
 checkperc> Increasing con cutoff atoms    23   25 from     0.15106E-01 to     0.15124E-01 ref=     2.5596    
 checkperc> Increasing con cutoff atoms    24   28 from     0.45230E-02 to     0.78004E-02 ref=     2.8926    
 checkperc> Increasing con cutoff atoms    24   29 from     0.26899E-02 to     0.27412E-02 ref=     3.7652    
 checkperc> Increasing con cutoff atoms    25   27 from     0.59330E-02 to     0.77106E-02 ref=     2.9301    
 checkperc> Increasing con cutoff atoms    25   28 from     0.10980E-01 to     0.16308E-01 ref=     2.8888    
 checkperc> Increasing con cutoff atoms    25   29 from     0.53106E-02 to     0.63505E-02 ref=     4.2896    
 checkperc> Increasing con cutoff atoms    26   31 from     0.22044E-02 to     0.26840E-02 ref=     2.7886    
 checkperc> Increasing con cutoff atoms    27   30 from     0.12366E-02 to     0.14089E-02 ref=     2.1615    
 checkperc> Increasing con cutoff atoms    28   32 from     0.32777E-02 to     0.34518E-02 ref=     4.3095    
 checkperc> Increasing con cutoff atoms    29   31 from     0.47116E-03 to     0.54156E-03 ref=     1.4064    
 checkperc> Increasing con cutoff atoms    29   33 from     0.14645E-02 to     0.15781E-02 ref=     2.4447    
 checkperc> Increasing con cutoff atoms    29   34 from     0.12218E-02 to     0.14543E-02 ref=     3.4184    
 checkperc> Increasing con cutoff atoms    32   34 from     0.19122E-02 to     0.23724E-02 ref=     2.4787    
 checkperc> Increasing con cutoff atoms    44   45 from     0.38708E-03 to     0.39054E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    76   77 from     0.47570E-02 to     0.48046E-02 ref=     1.0131    
 checkperc> Increasing con cutoff atoms    78   81 from     0.10280E-01 to     0.11332E-01 ref=     2.1602    
 checkperc> Increasing con cutoff atoms    79   80 from     0.15209E-01 to     0.16089E-01 ref=     2.1470    
 checkperc> Increasing con cutoff atoms    89   94 from     0.93802E-01 to     0.10671     ref=     2.7004    
 checkperc> Increasing con cutoff atoms    92   94 from     0.88094E-01 to     0.91822E-01 ref=     2.8610    
 checkperc> Increasing con cutoff atoms    93   94 from     0.13251E-02 to     0.17683E-02 ref=     1.0904    
 checkperc> Increasing con cutoff atoms   114  136 from     0.31901E-01 to     0.33004E-01 ref=     3.8662    
 checkperc> Increasing con cutoff atoms   134  135 from     0.35910E-02 to     0.38151E-02 ref=     1.0103    
 checkperc> Increasing con cutoff atoms   137  138 from     0.19909E-01 to     0.20121E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms   138  142 from     0.31690E-01 to     0.33242E-01 ref=     2.5382    
 checkperc> Increasing con cutoff atoms   138  143 from     0.63894E-01 to     0.72787E-01 ref=     2.8618    
 checkperc> Increasing con cutoff atoms   138  147 from     0.34694E-01 to     0.34902E-01 ref=     5.1207    
 checkperc> Increasing con cutoff atoms   138  149 from     0.62004E-01 to     0.63982E-01 ref=     5.5336    
 checkperc> Increasing con cutoff atoms   138  150 from     0.64187E-01 to     0.66203E-01 ref=     6.6104    
 checkperc> Increasing con cutoff atoms   138  151 from     0.81894E-01 to     0.84936E-01 ref=     4.8387    
 checkperc> Increasing con cutoff atoms   138  152 from     0.91444E-01 to     0.95052E-01 ref=     5.5651    
 checkperc> Increasing con cutoff atoms   138  153 from     0.86641E-01 to     0.90008E-01 ref=     3.4503    
 checkperc> Increasing con cutoff atoms   138  154 from     0.12127     to     0.12585     ref=     3.2879    
 checkperc> Increasing con cutoff atoms   138  155 from     0.41945E-01 to     0.43191E-01 ref=     2.6997    
 checkperc> Increasing con cutoff atoms   141  143 from     0.62735E-02 to     0.10630E-01 ref=     2.1666    
 checkperc> Increasing con cutoff atoms   141  144 from     0.56635E-02 to     0.58410E-02 ref=     2.2379    
 checkperc> Increasing con cutoff atoms   141  149 from     0.17151E-01 to     0.17542E-01 ref=     4.3018    
 checkperc> Increasing con cutoff atoms   141  150 from     0.16778E-01 to     0.17153E-01 ref=     5.3821    
 checkperc> Increasing con cutoff atoms   141  151 from     0.18391E-01 to     0.19006E-01 ref=     3.8988    
 checkperc> Increasing con cutoff atoms   141  152 from     0.18198E-01 to     0.18896E-01 ref=     4.8092    
 checkperc> Increasing con cutoff atoms   141  153 from     0.19259E-01 to     0.19976E-01 ref=     2.6687    
 checkperc> Increasing con cutoff atoms   141  154 from     0.34044E-01 to     0.34912E-01 ref=     2.9938    
 checkperc> Increasing con cutoff atoms   141  155 from     0.80300E-02 to     0.82408E-02 ref=     1.4692    
 checkperc> Increasing con cutoff atoms   142  143 from     0.16096E-02 to     0.19695E-02 ref=     1.0832    
 checkperc> Increasing con cutoff atoms   142  146 from     0.48127E-02 to     0.53730E-02 ref=     2.2794    
 checkperc> Increasing con cutoff atoms   142  147 from     0.68676E-02 to     0.72775E-02 ref=     3.6602    
 checkperc> Increasing con cutoff atoms   142  148 from     0.12613E-01 to     0.12975E-01 ref=     4.1897    
 checkperc> Increasing con cutoff atoms   142  154 from     0.22900E-01 to     0.22919E-01 ref=     4.2036    
 checkperc> Increasing con cutoff atoms   143  146 from     0.67426E-02 to     0.74913E-02 ref=     3.3149    
 checkperc> Increasing con cutoff atoms   143  147 from     0.10723E-01 to     0.10823E-01 ref=     4.6601    
 checkperc> Increasing con cutoff atoms   144  147 from     0.81456E-02 to     0.81877E-02 ref=     2.5473    
 checkperc> Increasing con cutoff atoms   144  148 from     0.13175E-01 to     0.13371E-01 ref=     2.8838    
 checkperc> Increasing con cutoff atoms   144  154 from     0.10049E-01 to     0.10597E-01 ref=     4.3795    
 checkperc> Increasing con cutoff atoms   144  155 from     0.48372E-02 to     0.54521E-02 ref=     2.2192    
 checkperc> Increasing con cutoff atoms   145  147 from     0.18730E-01 to     0.21140E-01 ref=     2.9280    
 checkperc> Increasing con cutoff atoms   145  148 from     0.25715E-01 to     0.28524E-01 ref=     2.8832    
 checkperc> Increasing con cutoff atoms   145  149 from     0.17640E-01 to     0.19833E-01 ref=     4.2884    
 checkperc> Increasing con cutoff atoms   145  150 from     0.19570E-01 to     0.22131E-01 ref=     5.0757    
 checkperc> Increasing con cutoff atoms   145  151 from     0.15580E-01 to     0.17113E-01 ref=     4.9057    
 checkperc> Increasing con cutoff atoms   145  152 from     0.16262E-01 to     0.17829E-01 ref=     5.9858    
 checkperc> Increasing con cutoff atoms   146  153 from     0.66503E-02 to     0.67918E-02 ref=     2.4163    
 checkperc> Increasing con cutoff atoms   146  155 from     0.27297E-02 to     0.27452E-02 ref=     1.4290    
 checkperc> Increasing con cutoff atoms   147  149 from     0.17969E-02 to     0.18210E-02 ref=     1.4044    
 checkperc> Increasing con cutoff atoms   147  151 from     0.54429E-02 to     0.55262E-02 ref=     2.4288    
 checkperc> Increasing con cutoff atoms   147  154 from     0.92744E-02 to     0.94213E-02 ref=     3.8940    
 checkperc> Increasing con cutoff atoms   147  155 from     0.80554E-02 to     0.80882E-02 ref=     2.4848    
 checkperc> Increasing con cutoff atoms   148  151 from     0.56043E-02 to     0.57582E-02 ref=     3.4132    
 checkperc> Increasing con cutoff atoms   148  152 from     0.59323E-02 to     0.59667E-02 ref=     4.3092    
 checkperc> Increasing con cutoff atoms   148  153 from     0.63782E-02 to     0.63848E-02 ref=     3.8974    
 checkperc> Increasing con cutoff atoms   148  154 from     0.93667E-02 to     0.95222E-02 ref=     4.9753    
 checkperc> Increasing con cutoff atoms   149  151 from     0.21410E-02 to     0.21830E-02 ref=     1.4058    
 checkperc> Increasing con cutoff atoms   149  154 from     0.10314E-01 to     0.10352E-01 ref=     3.4098    
 checkperc> Increasing con cutoff atoms   149  155 from     0.11518E-01 to     0.11942E-01 ref=     2.8616    
 checkperc> Increasing con cutoff atoms   150  155 from     0.11563E-01 to     0.12013E-01 ref=     3.9442    
 checkperc> Increasing con cutoff atoms   151  155 from     0.74604E-02 to     0.77821E-02 ref=     2.4630    
 checkperc> Increasing con cutoff atoms   152  155 from     0.67612E-02 to     0.70515E-02 ref=     3.4344    
 checkperc> Increasing con cutoff atoms   153  154 from     0.28658E-02 to     0.29987E-02 ref=     1.0786    
 checkperc> Increasing con cutoff atoms   153  155 from     0.29195E-02 to     0.30304E-02 ref=     1.4147    
 checkperc> Increasing con cutoff atoms   160  165 from     0.95232E-01 to     0.95453E-01 ref=     2.8307    
 checkperc> Increasing con cutoff atoms   163  167 from     0.63664E-01 to     0.63812E-01 ref=     2.4562    
 checkperc> Increasing con cutoff atoms   211  212 from     0.11214E-01 to     0.11233E-01 ref=     2.1251    
 checkperc> Increasing con cutoff atoms    22   25 from     0.86920E-02 to     0.88280E-02 ref=     2.1191    
 checkperc> Increasing con cutoff atoms    23   25 from     0.15124E-01 to     0.15880E-01 ref=     2.5596    
 checkperc> Increasing con cutoff atoms    24   29 from     0.27412E-02 to     0.29745E-02 ref=     3.7652    
 checkperc> Increasing con cutoff atoms    24   30 from     0.30639E-02 to     0.32919E-02 ref=     4.6897    
 checkperc> Increasing con cutoff atoms    25   27 from     0.77106E-02 to     0.79760E-02 ref=     2.9301    
 checkperc> Increasing con cutoff atoms    25   29 from     0.63505E-02 to     0.69462E-02 ref=     4.2896    
 checkperc> Increasing con cutoff atoms    25   30 from     0.70273E-02 to     0.84783E-02 ref=     5.0795    
 checkperc> Increasing con cutoff atoms    75   76 from     0.83005E-02 to     0.99495E-02 ref=     2.2510    
 checkperc> Increasing con cutoff atoms    76   89 from     0.23693E-01 to     0.25892E-01 ref=     2.4862    
 checkperc> Increasing con cutoff atoms    78   91 from     0.18705E-01 to     0.25659E-01 ref=     2.4519    
 checkperc> Increasing con cutoff atoms    79   89 from     0.14223E-01 to     0.14469E-01 ref=     2.1386    
 checkperc> Increasing con cutoff atoms    79   90 from     0.14857     to     0.33396     ref=     3.1287    
 checkperc> Increasing con cutoff atoms    91   92 from     0.15740E-02 to     0.22986E-02 ref=     1.0114    
 checkperc> Increasing con cutoff atoms   114  134 from     0.23848E-01 to     0.24674E-01 ref=     2.4635    
 checkperc> Increasing con cutoff atoms   114  136 from     0.33004E-01 to     0.33877E-01 ref=     3.8662    
 checkperc> Increasing con cutoff atoms   137  138 from     0.20121E-01 to     0.22402E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms   142  151 from     0.50498E-02 to     0.58014E-02 ref=     4.6352    
 checkperc> Increasing con cutoff atoms   142  152 from     0.58244E-02 to     0.65911E-02 ref=     5.6555    
 checkperc> Increasing con cutoff atoms   142  153 from     0.81459E-02 to     0.88477E-02 ref=     3.6481    
 checkperc> Increasing con cutoff atoms   142  155 from     0.36485E-02 to     0.45358E-02 ref=     2.2436    
 checkperc> Increasing con cutoff atoms   143  151 from     0.57929E-02 to     0.77345E-02 ref=     5.7139    
 checkperc> Increasing con cutoff atoms   143  152 from     0.64814E-02 to     0.80901E-02 ref=     6.7266    
 checkperc> Increasing con cutoff atoms   143  153 from     0.10006E-01 to     0.11172E-01 ref=     4.6833    
 checkperc> Increasing con cutoff atoms   143  155 from     0.42723E-02 to     0.47259E-02 ref=     3.2991    
 checkperc> Increasing con cutoff atoms   148  152 from     0.59667E-02 to     0.60447E-02 ref=     4.3092    
 checkperc> Increasing con cutoff atoms   211  212 from     0.11233E-01 to     0.11260E-01 ref=     2.1251    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     15650.    
 decide> The unconnected minima in the chain and their distances are:
     2       16.63     4     5       22.23     3 
 

 tryconnect> Interpolation for minima 2_F and 4_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=   102
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    117 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    142 steps, energy/image=    -438.9932699     RMS=3.077242718     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   21.79     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.0303 Dev= 0.28% S= 16.67 time= 9.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  21.70

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1183 steps. Energy=    -451.9833963       time=      12.25
 Minus side of path:                    1159 steps. Energy=    -451.4928265       time=      12.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9833963 0.60509         -451.3783089 0.11452         -451.4928265  17.015  16.629   1.600 136.283
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> Interpolation for minima 3_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=    72
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    224 fraction=    0.990000 images=     3 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    249 steps, energy/image=    -357.2355096     RMS=18.37377266     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   28.60     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 280 RMS= 0.2042 Dev= 5.28% S= 28.56 time= 16.74
 Following    2 images are candidates for TS:    3    6  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time= 142.97

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1254 steps. Energy=    -452.9000428       time=      12.82
 Minus side of path:                    1285 steps. Energy=    -451.2569581       time=      13.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9000428  6.8925         -446.0075554  5.2494         -451.2569581   9.011   7.017  34.103   6.392
        *NEW* (Placed in 6)                                     Known (#5)
 checkperc> Increasing con cutoff atoms    22   25 from     0.88280E-02 to     0.88305E-02 ref=     2.1191    
 checkperc> Increasing con cutoff atoms    75   76 from     0.99495E-02 to     0.99921E-02 ref=     2.2510    
 checkperc> Increasing con cutoff atoms    79   89 from     0.14469E-01 to     0.14479E-01 ref=     2.1386    
 checkperc> Increasing con cutoff atoms   114  134 from     0.24674E-01 to     0.24834E-01 ref=     2.4635    
 checkperc> Increasing con cutoff atoms   137  138 from     0.22402E-01 to     0.23444E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms   148  152 from     0.60447E-02 to     0.65603E-02 ref=     4.3092    
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     9052.5    
 decide> The unconnected minima in the chain and their distances are:
     6       20.82     3 
 

 tryconnect> Interpolation for minima 3_S and 6_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=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    154 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    179 steps, energy/image=    -395.6972446     RMS=13.02890171     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   25.12     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1547 Dev= 2.70% S= 23.20 time= 12.79
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 116.38
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     13534.    
 decide> The unconnected minima in the chain and their distances are:
     6       23.81     1 
 

 tryconnect> Interpolation for minima 1_S and 6_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=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    177 fraction=    0.990000 images=     4 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    202 steps, energy/image=    -438.9499670     RMS=.3726835634     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   27.98     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 280 RMS= 0.0694 Dev= 2.12% S= 26.99 time= 16.70
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  63.64
 isnewts> transition state is the same as number        1 energy=     -447.8932380866
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1350 steps. Energy=    -448.1361492       time=      14.21
 Minus side of path:                    1316 steps. Energy=    -449.1113397       time=      13.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1361492 0.24291         -447.8932381  1.2181         -449.1113397  22.225  15.924   2.547  85.575
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     16084.    
 decide> The unconnected minima in the chain and their distances are:
     5       25.20     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=    41
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    245 fraction=    0.990000 images=     3 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    270 steps, energy/image=    -361.5256257     RMS=19.24529459     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   32.01     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.2115 Dev= 4.07% S= 32.36 time= 21.13
 Following    2 images are candidates for TS:    3    6  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time= 144.37
 isnewts> transition state is the same as number        4 energy=     -446.0075553851
 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:                    1246 steps. Energy=    -452.9000428       time=      12.74
 Minus side of path:                    1278 steps. Energy=    -451.2569581       time=      13.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9000428  6.8925         -446.0075554  5.2494         -451.2569581   9.013   7.025  34.134   6.387
        Known (#6)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     18105.    
 decide> The unconnected minima in the chain and their distances are:
     6       20.82     3 
 

 tryconnect> Interpolation for minima 3_S and 6_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    171 fraction=    0.990000 images=    15 time=       1.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    196 steps, energy/image=    -409.0635598     RMS=17.18600494     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   32.46     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0501 Dev= 3.94% S= 29.44 time= 137.70
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=  44.17

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1841 steps. Energy=    -449.1113397       time=      22.48
 Minus side of path:                    1202 steps. Energy=    -453.5545366       time=      12.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.1113397  2.9761         -446.1351999  7.4193         -453.5545366  54.367  36.840   2.571  84.803
        Known (#3)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    37   40 from     0.28107E-01 to     0.28190E-01 ref=     2.8781    
 checkperc> Increasing con cutoff atoms    40   45 from     0.49110E-01 to     0.49114E-01 ref=     2.8089    
 checkperc> Increasing con cutoff atoms    41   44 from     0.51297E-01 to     0.51379E-01 ref=     2.6953    
 checkperc> Increasing con cutoff atoms    45   46 from     0.18713E-02 to     0.18795E-02 ref=     1.7775    
 checkperc> Increasing con cutoff atoms    50   51 from     0.13412E-02 to     0.13575E-02 ref=     1.2314    
 checkperc> Increasing con cutoff atoms    50   55 from     0.13779     to     0.13869     ref=     2.7444    
 checkperc> Increasing con cutoff atoms    52   56 from     0.17879E-01 to     0.18240E-01 ref=     2.4512    
 checkperc> Increasing con cutoff atoms    74   76 from     0.22234E-02 to     0.22868E-02 ref=     1.3386    
 checkperc> Increasing con cutoff atoms    80   85 from     0.84601E-02 to     0.85974E-02 ref=     2.1566    
 checkperc> Increasing con cutoff atoms    83   85 from     0.17907E-02 to     0.18111E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms   116  119 from     0.34636E-02 to     0.34954E-02 ref=     1.5405    
 checkperc> Increasing con cutoff atoms   136  140 from     0.23600E-01 to     0.23639E-01 ref=     2.1661    
 checkperc> Increasing con cutoff atoms   136  141 from     0.54178E-01 to     0.54216E-01 ref=     2.6079    
 checkperc> Increasing con cutoff atoms   143  147 from     0.10823E-01 to     0.10861E-01 ref=     4.6601    
 checkperc> Increasing con cutoff atoms   143  148 from     0.18844E-01 to     0.18904E-01 ref=     5.0723    
 checkperc> Increasing con cutoff atoms   147  149 from     0.18210E-02 to     0.18247E-02 ref=     1.4044    
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     304.12    
 decide> The unconnected minima in the chain and their distances are:
     2        6.71     7 
 

 tryconnect> Interpolation for minima 2_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=   212
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     82 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    107 steps, energy/image=    -445.3812920     RMS=.4711896849     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   10.79     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.3634 Dev= 2.16% S= 8.85 time= 2.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=  18.60

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1201 steps. Energy=    -451.9833963       time=      12.05
 Minus side of path:                    1148 steps. Energy=    -453.5545366       time=      11.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9833963  5.2824         -446.7010092  6.8535         -453.5545366   8.726   6.715  40.167   5.427
        Known (#2)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -448.1361492 0.24291        -447.8932381  1.2181        -449.1113397  22.225  15.924   2.549  85.523
   7     -449.1113397  2.9761        -446.1351999  7.4193        -453.5545366  54.367  36.840   2.571  84.803
   8     -453.5545366  6.8535        -446.7010092  5.2824        -451.9833963   8.726   6.715  40.167   5.427

 Number of TS in the path       =      3
 Number of cycles               =      7

 Elapsed time=                              1208.15
 OPTIM> # of energy calls=                         16 time=           0.12 %=  0.0
 OPTIM> # of energy+gradient calls=             74808 time=         553.54 %= 45.8
 OPTIM> # of energy+gradient+Hessian calls=      1256 time=         354.18 %= 29.3
