
 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> Number of atoms (or variables)  determined as    145
 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=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp31.ch.
                 Created on  5/28/12 at 10:34:15 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 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>  435 Cartesian coordinates will be optimised for  145 CHARMM 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=    -389.2335056     RMS force=    0.9313438436E-06
 OPTIM> Final energy  =    -389.1046918     RMS force=    0.8739094660E-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      58.08042256    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.12970E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.56     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=     3
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    860 fraction=    0.990000 images=     8 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    885 steps, energy/image=     2265.976889     RMS=28.31967978     images=   9
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   76.53     Attempts, images and iterations=     0    22   770
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 770 RMS= 0.0591 Dev= 5.89% S= 71.10 time= 23.23
 Following    3 images are candidates for TS:    9   13   20  
 Converged to TS (number of iterations):        102
 Converged to TS (number of iterations):         71
 Converged to TS (number of iterations):        120
 DNEB run yielded 3 true transition state(s) time=  25.98

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1125 steps. Energy=    -389.2335056       time=       3.33
 Minus side of path:                    1030 steps. Energy=    -388.4519192       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2335056  2.9859         -386.2475829  2.2043         -388.4519192  32.790  29.514   4.088  35.473
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1049 steps. Energy=    -388.2386015       time=       2.70
 Minus side of path:                     938 steps. Energy=    -388.4519192       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2386015 0.70317         -387.5354327 0.91649         -388.4519192  21.724  18.872   3.275  44.276
        *NEW* (Placed in 4)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    52   54 from     0.62959E-02 to     0.76543E-02 ref=     1.4561    
 checkperc> Increasing con cutoff atoms    96  103 from     0.76560E-02 to     0.80297E-02 ref=     2.3394    
 checkperc> Increasing con cutoff atoms    96  104 from     0.10312E-01 to     0.11632E-01 ref=     2.7177    
 checkperc> Increasing con cutoff atoms   102  103 from     0.50437E-02 to     0.56664E-02 ref=     2.4229    
 Unconnected minimum 4 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     818 steps. Energy=    -394.7569784       time=       1.99
 Minus side of path:                     781 steps. Energy=    -393.9986034       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7569784 0.87943         -393.8775467 0.12106         -393.9986034   5.544   5.451   3.583  40.474
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms     1    3 from     0.26955E-02 to     0.48013E-02 ref=     1.0536    
 checkperc> Increasing con cutoff atoms     1    5 from     0.38105E-01 to     0.59974E-01 ref=     1.9427    
 checkperc> Increasing con cutoff atoms     1    6 from     0.60031E-02 to     0.15307E-01 ref=     2.1754    
 checkperc> Increasing con cutoff atoms     1    7 from     0.28310E-01 to     0.10108     ref=     1.7049    
 checkperc> Increasing con cutoff atoms     1    9 from     0.84135E-01 to     0.11604     ref=     3.1877    
 checkperc> Increasing con cutoff atoms     2    3 from     0.84330E-02 to     0.96590E-02 ref=     1.0461    
 checkperc> Increasing con cutoff atoms     2    4 from     0.13363E-01 to     0.17972E-01 ref=     1.7345    
 checkperc> Increasing con cutoff atoms     2    5 from     0.64100E-01 to     0.64385E-01 ref=     2.0125    
 checkperc> Increasing con cutoff atoms     2    6 from     0.58580E-01 to     0.12518     ref=     2.7759    
 checkperc> Increasing con cutoff atoms     3    7 from     0.23531E-02 to     0.60809E-02 ref=     2.4660    
 checkperc> Increasing con cutoff atoms     4    6 from     0.34359E-01 to     0.64662E-01 ref=     3.2395    
 checkperc> Increasing con cutoff atoms     4    7 from     0.70159E-01 to     0.13150     ref=     3.2190    
 checkperc> Increasing con cutoff atoms     4    9 from     0.40372E-01 to     0.98550E-01 ref=     2.9244    
 checkperc> Increasing con cutoff atoms     5    6 from     0.23690E-02 to     0.52474E-02 ref=     1.5209    
 checkperc> Increasing con cutoff atoms     6    8 from     0.11071E-01 to     0.29871E-01 ref=     1.9494    
 checkperc> Increasing con cutoff atoms     6    9 from     0.10311E-01 to     0.23817E-01 ref=     2.5280    
 checkperc> Increasing con cutoff atoms     7    8 from     0.54426E-03 to     0.46362E-02 ref=    0.96188    
 checkperc> Increasing con cutoff atoms     7   11 from     0.36706E-01 to     0.11312     ref=     4.5501    
 checkperc> Increasing con cutoff atoms     7   12 from     0.87591E-01 to     0.18331     ref=     4.4901    
 checkperc> Increasing con cutoff atoms     7   13 from     0.32657E-01 to     0.10798     ref=     5.8951    
 checkperc> Increasing con cutoff atoms     8   10 from     0.11445     to     0.27421     ref=     4.8127    
 checkperc> Increasing con cutoff atoms    16   21 from     0.83230E-02 to     0.96677E-02 ref=     3.1792    
 checkperc> Increasing con cutoff atoms   110  112 from     0.40841E-01 to     0.44121E-01 ref=     1.9615    
 checkperc> Increasing con cutoff atoms   119  121 from     0.39606E-01 to     0.40131E-01 ref=     2.6176    
 checkperc> Increasing con cutoff atoms   135  136 from     0.84019E-02 to     0.86654E-02 ref=     1.5261    
 checkperc> Increasing con cutoff atoms   139  140 from     0.11063E-01 to     0.11171E-01 ref=     1.0475    
 checkperc> Increasing con cutoff atoms     1    3 from     0.48013E-02 to     0.48946E-02 ref=     1.0536    
 checkperc> Increasing con cutoff atoms     1    5 from     0.59974E-01 to     0.61520E-01 ref=     1.9427    
 checkperc> Increasing con cutoff atoms     1    6 from     0.15307E-01 to     0.17501E-01 ref=     2.1754    
 checkperc> Increasing con cutoff atoms     1    7 from     0.10108     to     0.10594     ref=     1.7049    
 checkperc> Increasing con cutoff atoms     2    3 from     0.96590E-02 to     0.97688E-02 ref=     1.0461    
 checkperc> Increasing con cutoff atoms     2    4 from     0.17972E-01 to     0.18695E-01 ref=     1.7345    
 checkperc> Increasing con cutoff atoms     2    5 from     0.64385E-01 to     0.65739E-01 ref=     2.0125    
 checkperc> Increasing con cutoff atoms     5    7 from     0.18601E-01 to     0.18615E-01 ref=     2.3649    
 checkperc> Increasing con cutoff atoms     6    8 from     0.29871E-01 to     0.30670E-01 ref=     1.9494    
 checkperc> Increasing con cutoff atoms     7    8 from     0.46362E-02 to     0.48582E-02 ref=    0.96188    
 checkperc> Increasing con cutoff atoms     8   10 from     0.27421     to     0.29088     ref=     4.8127    
 checkperc> Increasing con cutoff atoms    18   21 from     0.21668E-01 to     0.22911E-01 ref=     4.4029    
 checkperc> Increasing con cutoff atoms    52   60 from     0.97396E-01 to     0.11292     ref=     2.4885    
 checkperc> Increasing con cutoff atoms    54   62 from     0.48378E-01 to     0.57163E-01 ref=     2.4321    
 checkperc> Increasing con cutoff atoms    54   63 from     0.88261E-01 to     0.95475E-01 ref=     2.5298    
 checkperc> Increasing con cutoff atoms    54   64 from     0.38556E-01 to     0.47769E-01 ref=     3.8077    
 checkperc> Increasing con cutoff atoms    95   96 from     0.51801E-02 to     0.56115E-02 ref=     1.3717    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     23387.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.56     4 
 

 tryconnect> Interpolation for minima 2_F and 4_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=    18
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    231 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    256 steps, energy/image=     1388.778515     RMS=146.3390281     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   36.90     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 385 RMS= 0.1276 Dev= 0.86% S= 35.61 time= 5.80
 Following    2 images are candidates for TS:    3    9  
 Converged to TS (number of iterations):         55
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=  10.24

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     945 steps. Energy=    -385.4120596       time=       3.23
 Minus side of path:                    1055 steps. Energy=    -390.5554047       time=       2.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4120596 0.47753         -384.9345330  5.6209         -390.5554047  13.458  11.904   7.847  18.478
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    55   57 from     0.49030E-01 to     0.51128E-01 ref=     2.5935    
 checkperc> Increasing con cutoff atoms    94   95 from     0.59775E-02 to     0.61106E-02 ref=     1.5268    
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     898 steps. Energy=    -388.2386015       time=       2.16
 Minus side of path:                    1008 steps. Energy=    -388.5796269       time=       2.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2386015 0.87707         -387.3615291  1.2181         -388.5796269  14.127  13.006   2.084  69.581
        Known (#4)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    96  101 from     0.17838E-01 to     0.18219E-01 ref=     3.1731    
 checkperc> Increasing con cutoff atoms    96  102 from     0.67359E-02 to     0.74579E-02 ref=     2.4030    
 checkperc> Increasing con cutoff atoms    97   98 from     0.54429E-02 to     0.57468E-02 ref=     2.3896    
 checkperc> Increasing con cutoff atoms    97  102 from     0.19089E-02 to     0.19954E-02 ref=     1.3713    
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     7887.9    
 decide> The unconnected minima in the chain and their distances are:
     2        8.10     7     7       19.43     9 
 

 tryconnect> Interpolation for minima 2_F and 7_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=   134
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -372.0576628     RMS=8.282402471     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   14.78     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.1928 Dev= 0.84% S= 8.27 time= 0.77
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.52
 isnewts> transition state is the same as number        4 energy=     -384.9345330390
 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:                     917 steps. Energy=    -385.4120596       time=       2.86
 Minus side of path:                    1059 steps. Energy=    -390.5554047       time=       3.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4120596 0.47753         -384.9345330  5.6209         -390.5554047  13.459  11.905   7.859  18.450
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 7_U and 9_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=    67
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     80 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    105 steps, energy/image=    -276.5185087     RMS=20.36437487     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      7     9 dist=   24.49     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0561 Dev= 1.38% S= 21.74 time= 2.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.53

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     964 steps. Energy=    -385.4005012       time=       2.66
 Minus side of path:                     970 steps. Energy=    -388.6809028       time=       3.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4005012 0.50217         -384.8983285  3.7826         -388.6809028  20.588  19.381   2.513  57.692
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    55   57 from     0.51128E-01 to     0.51295E-01 ref=     2.5935    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     4281.6    
 decide> The unconnected minima in the chain and their distances are:
     2        7.82    10    11       15.59     9 
 

 tryconnect> Interpolation for minima 2_F and 10_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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -381.2189740     RMS=.5976895063     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   15.08     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1187 Dev= 0.77% S= 7.99 time= 0.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.78
 isnewts> transition state is the same as number        4 energy=     -384.9345330390
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> Interpolation for minima 9_S and 11_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=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     71 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     96 steps, energy/image=    -350.3334989     RMS=19.40168173     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      9    11 dist=   20.83     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.0259 Dev= 0.10% S= 15.65 time= 1.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.57

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     907 steps. Energy=    -388.6809028       time=       2.05
 Minus side of path:                     905 steps. Energy=    -388.5796269       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6809028 0.14356         -388.5373394 0.42288E-01     -388.5796269  15.726  15.593   2.038  71.140
        Known (#11)                                             Known (#9)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     958.10    
 decide> The unconnected minima in the chain and their distances are:
     2        7.82    10 
 

 tryconnect> Interpolation for minima 2_F and 10_S 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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -379.8221367     RMS=2.897311089     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   16.29     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0511 Dev= 6.90% S= 12.72 time= 24.98
 Following    2 images are candidates for TS:    4   20  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=   5.42
 isnewts> transition state is the same as number        4 energy=     -384.9345330389
 tryconnect> Will not repeat search for TS      2 same as TS      4

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     996 steps. Energy=    -390.5554047       time=       2.45
 Minus side of path:                     846 steps. Energy=    -389.1046918       time=       1.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5554047  1.4910         -389.0644215 0.40270E-01     -389.1046918  13.831  12.858  10.499  13.811
        Known (#8)                                              Known (#2)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3.5643    
 decide> The unconnected minima in the chain and their distances are:
     7        1.53    10 
 

 tryconnect> Interpolation for minima 7_F and 10_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=   145
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -381.5269997     RMS=.4969079513E-01 images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   8.715     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 0.1153 Dev= 3.93% S= 1.53 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.57

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     899 steps. Energy=    -385.4005012       time=       2.03
 Minus side of path:                     939 steps. Energy=    -385.4120596       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4005012 0.24639E-01     -385.3758621 0.36197E-01     -385.4120596   1.536   1.526   2.960  48.991
        Known (#10)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -389.2335056  2.9859        -386.2475829  2.2043        -388.4519192  32.790  29.514   4.088  35.473
   2     -388.4519192 0.91649        -387.5354327 0.70317        -388.2386015  21.724  18.872   3.275  44.276
   5     -388.2386015 0.87707        -387.3615291  1.2181        -388.5796269  14.127  13.006   2.084  69.581
   8     -388.5796269 0.42288E-01    -388.5373394 0.14356        -388.6809028  15.726  15.593   2.038  71.140
   7     -388.6809028  3.7826        -384.8983285 0.50217        -385.4005012  20.588  19.381   2.513  57.692
  10     -385.4005012 0.24639E-01    -385.3758621 0.36197E-01    -385.4120596   1.536   1.526   2.960  48.991
   4     -385.4120596 0.47753        -384.9345330  5.6209        -390.5554047  13.458  11.904   7.847  18.478
   9     -390.5554047  1.4910        -389.0644215 0.40270E-01    -389.1046918  13.831  12.858  10.499  13.811

 Number of TS in the path       =      8
 Number of cycles               =      6

 Elapsed time=                               180.20
 OPTIM> # of energy calls=                         16 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             76376 time=         100.71 %= 55.9
 OPTIM> # of energy+gradient+Hessian calls=       596 time=           2.65 %=  1.5
