
 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     79
 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=     8
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)@comp32.ch.
                 Created on  5/28/12 at 10:27:59 by user: wales       

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

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 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>  237 Cartesian coordinates will be optimised for   79 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=    -300.8947653     RMS force=    0.9052506206E-06
 OPTIM> Final energy  =    -292.3465344     RMS force=    0.8820720368E-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      13.76677117    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2560.6    
 decide> The unconnected minima in the chain and their distances are:
     2       13.67     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=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     61 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     86 steps, energy/image=    -239.7961708     RMS=29.28300795     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   22.44     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.9822 Dev= 1.42% S= 16.53 time= 0.76
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     464 steps. Energy=    -301.8294941       time=       0.38
 Minus side of path:                     425 steps. Energy=    -292.3465344       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  9.8394         -291.9901002 0.35643         -292.3465344   9.041   7.640  10.401   7.596
        *NEW* (Placed in 3)                                     Known (#2)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2899.0    
 decide> The unconnected minima in the chain and their distances are:
     3       14.24     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    220 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    245 steps, energy/image=    -283.5451795     RMS=1.462426498     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   23.26     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 1.5919 Dev= 2.12% S= 22.66 time= 0.77
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     435 steps. Energy=    -294.0168358       time=       0.36
 Minus side of path:                     434 steps. Energy=    -301.8294941       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0168358  3.2614         -290.7554233  11.074         -301.8294941   8.200   6.855  14.974   5.276
        *NEW* (Placed in 4)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    57   62 from     0.27453E-01 to     0.33043E-01 ref=     3.3591    
 checkperc> Increasing con cutoff atoms    63   64 from     0.36431E-02 to     0.37809E-02 ref=     1.2342    
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3645.5    
 decide> The unconnected minima in the chain and their distances are:
     4       15.37     1 
 

 tryconnect> Interpolation for minima 1_S and 4_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=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     85 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    110 steps, energy/image=    -282.7610220     RMS=1.135275459     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   20.75     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 1.3416 Dev= 2.14% S= 22.33 time= 0.77
 Following    3 images are candidates for TS:    1    3    6  
 Converged to TS (number of iterations):         78
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         15
 DNEB run yielded 3 true transition state(s) time=   2.82
 isnewts> transition state is the same as number        2 energy=     -290.7554232538
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     430 steps. Energy=    -300.8947653       time=       0.34
 Minus side of path:                     441 steps. Energy=    -299.9661998       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.8947653  5.1639         -295.7308696  4.2353         -299.9661998   9.526   7.716  13.260   5.958
        Known (#1)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms     6    8 from     0.31275E-02 to     0.32078E-02 ref=     1.3313    
 checkperc> Increasing con cutoff atoms    14   16 from     0.52912E-02 to     0.52923E-02 ref=    0.98196    
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     440 steps. Energy=    -297.5089834       time=       0.36
 Minus side of path:                     468 steps. Energy=    -298.6002113       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5089834  1.9051         -295.6038826  2.9963         -298.6002113  12.393  11.824   6.385  12.373
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     454 steps. Energy=    -294.0168358       time=       0.38
 Minus side of path:                     438 steps. Energy=    -301.8294941       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0168358  3.2614         -290.7554233  11.074         -301.8294941   8.217   6.880  15.272   5.173
        Known (#4)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     481.43    
 decide> The unconnected minima in the chain and their distances are:
     3        4.44     7     6        7.32     1 
 

 tryconnect> Interpolation for minima 3_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=    76
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -297.4421342     RMS=.4767075686     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   5.005     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3348 Dev= 2.10% S= 4.98 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     429 steps. Energy=    -301.8294941       time=       0.35
 Minus side of path:                     413 steps. Energy=    -299.4860329       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  3.7943         -298.0352260  1.4508         -299.4860329  10.287   9.958   7.156  11.040
        Known (#3)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 6_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=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -292.4864967     RMS=1.726102196     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   10.15     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.5654 Dev= 0.95% S= 8.63 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.17

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     405 steps. Energy=    -299.3354677       time=       0.33
 Minus side of path:                     394 steps. Energy=    -299.4148390       time=       0.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.3354677  4.1860         -295.1494749  4.2654         -299.4148390   9.830   7.692  17.007   4.645
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    26   27 from     0.10725E-01 to     0.10765E-01 ref=     1.7257    
 checkperc> Increasing con cutoff atoms    28   29 from     0.53908E-02 to     0.54285E-02 ref=     1.2329    
 checkperc> Increasing con cutoff atoms    61   62 from     0.79317E-02 to     0.10427E-01 ref=     1.7314    
 checkperc> Increasing con cutoff atoms    71   75 from     0.15892E-01 to     0.17898E-01 ref=     2.3853    
 checkperc> Increasing con cutoff atoms    72   73 from     0.30553E-02 to     0.39366E-02 ref=     1.3792    
 checkperc> Increasing con cutoff atoms    72   75 from     0.12414E-01 to     0.15353E-01 ref=     3.6416    
 checkperc> Increasing con cutoff atoms    73   75 from     0.14673E-01 to     0.19892E-01 ref=     2.3831    
 checkperc> Increasing con cutoff atoms    28   29 from     0.54285E-02 to     0.56378E-02 ref=     1.2329    
 checkperc> Increasing con cutoff atoms    61   62 from     0.10427E-01 to     0.10440E-01 ref=     1.7314    
 checkperc> Increasing con cutoff atoms    72   73 from     0.39366E-02 to     0.39401E-02 ref=     1.3792    
 checkperc> Increasing con cutoff atoms    72   75 from     0.15353E-01 to     0.15680E-01 ref=     3.6416    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     422.40    
 decide> The unconnected minima in the chain and their distances are:
     8        2.66    10     9        7.38     5 
 

 tryconnect> Interpolation for minima 8_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=    79
 intlbfgs> Freezing     64 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=    -294.9705938     RMS=2.911137440     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   11.37     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.0785 Dev= 1.56% S= 2.66 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.37

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     358 steps. Energy=    -299.4148390       time=       0.28
 Minus side of path:                     363 steps. Energy=    -299.4860329       time=       0.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.4148390 0.23539         -299.1794493 0.30658         -299.4860329   2.701   2.656   2.535  31.167
        Known (#10)                                             Known (#8)
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 5_S and 9_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=    67
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -291.6648020     RMS=.8045585358     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   9.090     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.6774 Dev= 0.54% S= 8.27 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     385 steps. Energy=    -299.9661998       time=       0.30
 Minus side of path:                     355 steps. Energy=    -294.8762450       time=       0.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.9661998  5.8918         -294.0744391 0.80181         -294.8762450   6.199   5.995   4.884  16.176
        Known (#5)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms     6    8 from     0.32078E-02 to     0.33756E-02 ref=     1.3313    
 checkperc> Increasing con cutoff atoms    22   27 from     0.24068E-01 to     0.24425E-01 ref=     3.3548    
 checkperc> Increasing con cutoff atoms    54   57 from     0.66251E-01 to     0.71730E-01 ref=     2.4571    
 checkperc> Increasing con cutoff atoms    56   63 from     0.80982E-02 to     0.93492E-02 ref=     1.5284    
 checkperc> Increasing con cutoff atoms    56   65 from     0.55758E-01 to     0.61287E-01 ref=     2.4367    
 checkperc> Increasing con cutoff atoms    64   65 from     0.21905E-01 to     0.22985E-01 ref=     2.2481    
 checkperc> Increasing con cutoff atoms    69   71 from     0.60420E-02 to     0.66641E-02 ref=     2.3924    
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     347.91    
 decide> The unconnected minima in the chain and their distances are:
     9        7.03    11 
 

 tryconnect> Interpolation for minima 9_F and 11_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=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -292.0676256     RMS=1.418575584     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      9    11 dist=   8.352     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9924 Dev= 2.36% S= 7.94 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.44
 isnewts> transition state is the same as number        9 energy=     -294.0744391225
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     400 steps. Energy=    -299.9661998       time=       0.32
 Minus side of path:                     355 steps. Energy=    -294.8762450       time=       0.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.9661998  5.8918         -294.0744391 0.80181         -294.8762450   6.199   5.995   4.881  16.187
        Known (#5)                                              Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     494.50    
 decide> The unconnected minima in the chain and their distances are:
     8        7.90     1 
 

 tryconnect> Interpolation for minima 1_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=    65
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    155 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    180 steps, energy/image=    -286.1462567     RMS=.9329280585     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   18.79     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.2314 Dev= 1.49% S= 17.05 time= 0.54
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   1.07

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     439 steps. Energy=    -295.9554280       time=       0.35
 Minus side of path:                     393 steps. Energy=    -297.9845970       time=       0.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9554280 0.75743         -295.1979971  2.7866         -297.9845970   6.388   6.238   6.126  12.897
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    17   18 from     0.39440E-02 to     0.42644E-02 ref=     1.2342    
 checkperc> Increasing con cutoff atoms    59   61 from     0.14701E-01 to     0.19957E-01 ref=     3.0750    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     567.31    
 decide> The unconnected minima in the chain and their distances are:
    10        8.27     1 
 

 tryconnect> Interpolation for minima 1_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=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -290.7694241     RMS=.9723343667     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   9.588     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.8079 Dev= 0.62% S= 9.22 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   1.21
 isnewts> transition state is the same as number        3 energy=     -295.7308695895
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     425 steps. Energy=    -300.8947653       time=       0.34
 Minus side of path:                     450 steps. Energy=    -299.9661998       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.8947653  5.1639         -295.7308696  4.2353         -299.9661998   9.526   7.720  13.206   5.982
        Known (#1)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     695.82    
 decide> The unconnected minima in the chain and their distances are:
     9        7.03    11 
 

 tryconnect> Interpolation for minima 9_F and 11_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=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     49 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     74 steps, energy/image=    -292.6993545     RMS=2.811931640     images=  15
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      9    11 dist=   11.84     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.1610 Dev= 3.79% S= 13.33 time= 11.35
 Following    2 images are candidates for TS:    6   18  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   0.87

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     345 steps. Energy=    -299.1644123       time=       0.28
 Minus side of path:                     367 steps. Energy=    -299.3354677       time=       0.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.1644123  1.9897         -297.1746970  2.1608         -299.3354677   4.963   4.694   7.032  11.235
        *NEW* (Placed in 14)                                    Known (#9)
 checkperc> Increasing con cutoff atoms    35   39 from     0.21491E-01 to     0.33542E-01 ref=     1.9768    
 checkperc> Increasing con cutoff atoms    42   44 from     0.60285E-02 to     0.61377E-02 ref=     1.4572    
 Unconnected minimum 14 found its way to F set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     385 steps. Energy=    -299.1644123       time=       0.31
 Minus side of path:                     409 steps. Energy=    -294.8762450       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.1644123  11.767         -287.3977930  7.4785         -294.8762450   9.832   6.145  13.256   5.960
        Known (#14)                                             Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -300.8947653  5.1639        -295.7308696  4.2353        -299.9661998   9.526   7.716  13.260   5.958
   9     -299.9661998  5.8918        -294.0744391 0.80181        -294.8762450   6.199   5.995   4.884  16.176
  14     -294.8762450  7.4785        -287.3977930  11.767        -299.1644123   9.832   6.145  13.256   5.960
  13     -299.1644123  1.9897        -297.1746970  2.1608        -299.3354677   4.963   4.694   7.032  11.235
   7     -299.3354677  4.1860        -295.1494749  4.2654        -299.4148390   9.830   7.692  17.007   4.645
   8     -299.4148390 0.23539        -299.1794493 0.30658        -299.4860329   2.701   2.656   2.535  31.167
   6     -299.4860329  1.4508        -298.0352260  3.7943        -301.8294941  10.287   9.958   7.156  11.040
   1     -301.8294941  9.8394        -291.9901002 0.35643        -292.3465344   9.041   7.640  10.401   7.596

 Number of TS in the path       =      8
 Number of cycles               =      9

 Elapsed time=                                38.79
 OPTIM> # of energy calls=                         22 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             43786 time=          25.41 %= 65.5
 OPTIM> # of energy+gradient+Hessian calls=       536 time=           0.59 %=  1.5
