
 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> 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)@comp34.ch.
                 Created on  5/28/12 at 13: 8: 3 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
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -385.7689833     RMS force=    0.9612589376E-06
 OPTIM> Final energy  =    -383.7306646     RMS force=    0.9139135387E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     37128.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.36     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0641 Dev= 2.32% S= 38.16 time= 4.28
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   6.03

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1097 steps. Energy=    -385.4052762       time=       4.05
 Minus side of path:                    1192 steps. Energy=    -382.9509283       time=       3.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4052762  6.8655         -378.5397571  4.4112         -382.9509283  41.204  37.566   1.688  85.899
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     30269.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.66     3     4       16.10     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0684 Dev= 1.11% S= 31.67 time= 2.69
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=   7.58

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1008 steps. Energy=    -386.1328673       time=       2.70
 Minus side of path:                    1002 steps. Energy=    -383.8195022       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1328673  2.9962         -383.1366870 0.68282         -383.8195022  15.937  15.620   3.287  44.112
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1001 steps. Energy=    -386.1328673       time=       2.60
 Minus side of path:                     997 steps. Energy=    -385.4052762       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1328673  1.6015         -384.5314079 0.87387         -385.4052762  19.657  19.474   2.387  60.740
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1734 Dev= 0.55% S= 17.00 time= 0.74
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        144
 DNEB run yielded 1 true transition state(s) time=  13.53

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1032 steps. Energy=    -382.9509283       time=       2.69
 Minus side of path:                    1121 steps. Energy=    -382.9485167       time=       3.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9509283 0.49175         -382.4591785 0.48934         -382.9485167  37.108  34.600   1.582  91.664
        Known (#4)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     8361.0    
 decide> The unconnected minima in the chain and their distances are:
     2        2.55     6     4       16.10     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0208 Dev= 0.04% S= 2.56 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.83

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     996 steps. Energy=    -383.7306646       time=       2.92
 Minus side of path:                     997 steps. Energy=    -383.8195022       time=       3.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7306646 0.48158E-01     -383.6825069 0.13700         -383.8195022   2.670   2.551   5.290  27.410
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.0446 Dev= 5.34% S= 19.28 time= 22.03
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   8.77

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1007 steps. Energy=    -386.5783153       time=       3.45
 Minus side of path:                    1023 steps. Energy=    -382.9485167       time=       3.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5783153  5.5399         -381.0384254  1.9101         -382.9485167  11.294   9.996   4.470  32.439
        *NEW* (Placed in 8)                                     Known (#7)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     15474.    
 decide> The unconnected minima in the chain and their distances are:
     5       24.92     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 5_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0990 Dev= 1.80% S= 28.45 time= 2.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        136
 DNEB run yielded 1 true transition state(s) time=  17.13

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1069 steps. Energy=    -386.9153426       time=       3.79
 Minus side of path:                     974 steps. Energy=    -386.0436675       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9153426  4.0770         -382.8383794  3.2053         -386.0436675  21.100  17.123   3.647  39.757
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     20485.    
 decide> The unconnected minima in the chain and their distances are:
     3       27.36     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 3_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.4818 Dev= 3.36% S= 31.02 time= 2.67
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   8.76
 isnewts> transition state is the same as number        2 energy=     -383.1366870106
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     989 steps. Energy=    -386.1328673       time=       3.26
 Minus side of path:                    1012 steps. Energy=    -383.8195022       time=       3.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1328673  2.9962         -383.1366870 0.68282         -383.8195022  15.937  15.620   3.285  44.144
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     30948.    
 decide> The unconnected minima in the chain and their distances are:
     5       24.92     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0384 Dev= 4.54% S= 37.69 time= 22.24
 Following    2 images are candidates for TS:    8   18  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  26.28
 isnewts> transition state is the same as number        3 energy=     -384.5314079027
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1011 steps. Energy=    -386.1328673       time=       3.84
 Minus side of path:                    1002 steps. Energy=    -385.4052762       time=       4.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1328673  1.6015         -384.5314079 0.87387         -385.4052762  19.657  19.474   2.387  60.734
        Known (#5)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     36814.    
 decide> The unconnected minima in the chain and their distances are:
     6       33.27     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 6_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1443 Dev= 1.80% S= 37.14 time= 3.60
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   8.44
 isnewts> transition state is the same as number        1 energy=     -378.5397571274
 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:                    1166 steps. Energy=    -382.9509283       time=       4.83
 Minus side of path:                    1095 steps. Energy=    -385.4052762       time=       4.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9509283  4.4112         -378.5397571  6.8655         -385.4052762  41.202  37.565   1.688  85.917
        Known (#4)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     39449.    
 decide> The unconnected minima in the chain and their distances are:
     7       34.04     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 7_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0506 Dev= 1.30% S= 35.99 time= 4.14
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.84
 isnewts> transition state is the same as number        4 energy=     -382.4591784897
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1035 steps. Energy=    -382.9509283       time=       3.59
 Minus side of path:                    1086 steps. Energy=    -382.9485167       time=       3.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9509283 0.49175         -382.4591785 0.48934         -382.9485167  37.108  34.600   1.582  91.673
        Known (#4)                                              Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     40970.    
 decide> The unconnected minima in the chain and their distances are:
     3       27.36     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0600 Dev= 4.05% S= 34.90 time= 21.85
 Following    2 images are candidates for TS:    8   11  
 Converged to TS (number of iterations):        119
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time=  22.41
 isnewts> transition state is the same as number        1 energy=     -378.5397571274
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     901 steps. Energy=    -388.6569698       time=       3.00
 Minus side of path:                     921 steps. Energy=    -388.5607393       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6569698 0.11194         -388.5450312 0.15708E-01     -388.5607393   1.040   1.037  40.881   3.547
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     50251.    
 decide> The unconnected minima in the chain and their distances are:
     4       24.92    10     9       32.64     1 
 

 tryconnect> 245-iteration DNEB run for minima 4_F and 10_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1501 Dev= 1.47% S= 26.67 time= 2.19
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   9.33

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1002 steps. Energy=    -388.2661650       time=       3.13
 Minus side of path:                     944 steps. Energy=    -385.8727520       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2661650  4.4426         -383.8236051  2.0491         -385.8727520  15.106  13.904   3.093  46.881
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 9_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1499 Dev= 1.52% S= 36.73 time= 3.56
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.48
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     58007.    
 decide> The unconnected minima in the chain and their distances are:
     4       21.96    14    14       36.19     1 
 

 tryconnect> 210-iteration DNEB run for minima 4_F and 14_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0934 Dev= 0.64% S= 23.05 time= 1.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.40

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1098 steps. Energy=    -385.6405564       time=       3.95
 Minus side of path:                    1004 steps. Energy=    -382.9509283       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6405564  2.8202         -382.8203702 0.13056         -382.9509283  24.590  20.893   2.306  62.883
        *NEW* (Placed in 15)                                    Known (#4)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 14_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0491 Dev= 2.11% S= 39.62 time= 4.32
 Following    2 images are candidates for TS:    4    8  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         72
 Converged to TS (number of iterations):        120
 DNEB run yielded 2 true transition state(s) time=  19.58

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1013 steps. Energy=    -385.9560876       time=       2.52
 Minus side of path:                    1004 steps. Energy=    -384.1708336       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9560876  2.0109         -383.9451576 0.22568         -384.1708336  17.457  17.249   2.696  53.783
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1513 steps. Energy=    -385.8727520       time=       5.63
 Minus side of path:                    1076 steps. Energy=    -383.0768192       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8727520  3.6632         -382.2095806 0.86724         -383.0768192  52.602  45.560   1.664  87.135
        Known (#14)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     4430.6    
 decide> The unconnected minima in the chain and their distances are:
     4        5.80    17    17       16.18     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.8738 Dev= 1.09% S= 8.14 time= 0.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.09

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1061 steps. Energy=    -384.1708336       time=       2.46
 Minus side of path:                    1079 steps. Energy=    -383.0768192       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1708336  2.9870         -381.1838616  1.8930         -383.0768192  36.883  33.446   1.630  88.965
        Known (#17)                                             Known (#18)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 17_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2249 Dev= 0.25% S= 16.39 time= 0.72
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=   7.97
 isnewts> transition state is the same as number       15 energy=     -383.9451575939
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     999 steps. Energy=    -385.9560876       time=       2.27
 Minus side of path:                    1014 steps. Energy=    -384.1708336       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9560876  2.0109         -383.9451576 0.22568         -384.1708336  17.457  17.249   2.699  53.726
        Known (#16)                                             Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     8582.8    
 decide> The unconnected minima in the chain and their distances are:
    15        4.81    14    17       16.18     1 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3259 Dev= 0.10% S= 5.26 time= 0.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.92

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     961 steps. Energy=    -385.6405564       time=       2.12
 Minus side of path:                     928 steps. Energy=    -385.8727520       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6405564  2.6128         -383.0277981  2.8450         -385.8727520   5.611   4.813  40.912   3.544
        Known (#15)                                             Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 17_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.0166 Dev= 4.41% S= 18.77 time= 21.74
 Following    1 images are candidates for TS:   15  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   7.14
 isnewts> transition state is the same as number       15 energy=     -383.9451575935
 tryconnect> Will not repeat search for TS      1 same as TS     15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     14786.    
 decide> The unconnected minima in the chain and their distances are:
    16       24.54     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 16_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0481 Dev= 0.60% S= 25.31 time= 2.12
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.74
 isnewts> transition state is the same as number       15 energy=     -383.9451575938
 tryconnect> Will not repeat search for TS      1 same as TS     15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     29572.    
 decide> The unconnected minima in the chain and their distances are:
    16       24.54     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 16_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0197 Dev= 5.42% S= 27.66 time= 22.31
 Following    2 images are candidates for TS:    9   17  
 Converged to TS (number of iterations):         19
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         92
 DNEB run yielded 2 true transition state(s) time=  10.02

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1029 steps. Energy=    -387.2042314       time=       2.35
 Minus side of path:                    1003 steps. Energy=    -385.7689833       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2042314  1.7473         -385.4569369 0.31205         -385.7689833  20.369  20.086   2.495  58.110
        *NEW* (Placed in 19)                                    Known (#1)
 Unconnected minimum 19 found its way to S set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1535 steps. Energy=    -396.6539769       time=       5.23
 Minus side of path:                     995 steps. Energy=    -385.9560876       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.6539769  11.303         -385.3513500 0.60474         -385.9560876  58.582  50.698   1.902  76.252
        *NEW* (Placed in 20)                                    Known (#16)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     565.40    
 decide> The unconnected minima in the chain and their distances are:
    16        8.27    19 
 

 tryconnect> 70-iteration DNEB run for minima 16_F and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2110 Dev= 0.11% S= 8.38 time= 0.23
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.22
 isnewts> transition state is the same as number       21 energy=     -385.3513499766
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     998 steps. Energy=    -385.9560876       time=       2.25
 Minus side of path:                    1440 steps. Energy=    -396.1661188       time=       4.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9560876 0.60474         -385.3513500  10.815         -396.1661188  58.762  51.076   1.862  77.884
        Known (#16)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1130.8    
 decide> The unconnected minima in the chain and their distances are:
    16        8.27    19 
 

 tryconnect> 665-iteration DNEB run for minima 16_F and 19_S using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 665 RMS= 0.1938 Dev= 4.47% S= 9.32 time= 15.57
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.83

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     989 steps. Energy=    -387.2042314       time=       2.20
 Minus side of path:                     991 steps. Energy=    -385.9560876       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2042314  2.8291         -384.3751313  1.5810         -385.9560876   8.923   8.270   2.018  71.860
        Known (#19)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  20     -385.7689833 0.31205        -385.4569369  1.7473        -387.2042314  20.369  20.086   2.495  58.110
  23     -387.2042314  2.8291        -384.3751313  1.5810        -385.9560876   8.923   8.270   2.018  71.860
  15     -385.9560876  2.0109        -383.9451576 0.22568        -384.1708336  17.457  17.249   2.696  53.783
  17     -384.1708336  2.9870        -381.1838616  1.8930        -383.0768192  36.883  33.446   1.630  88.965
  16     -383.0768192 0.86724        -382.2095806  3.6632        -385.8727520  52.602  45.560   1.664  87.135
  19     -385.8727520  2.8450        -383.0277981  2.6128        -385.6405564   5.611   4.813  40.912   3.544
  14     -385.6405564  2.8202        -382.8203702 0.13056        -382.9509283  24.590  20.893   2.306  62.883
   1     -382.9509283  4.4112        -378.5397571  6.8655        -385.4052762  41.204  37.566   1.688  85.899
   3     -385.4052762 0.87387        -384.5314079  1.6015        -386.1328673  19.657  19.474   2.387  60.740
   2     -386.1328673  2.9962        -383.1366870 0.68282        -383.8195022  15.937  15.620   3.287  44.112
   5     -383.8195022 0.13700        -383.6825069 0.48158E-01    -383.7306646   2.670   2.551   5.290  27.410

 Number of TS in the path       =     11
 Number of cycles               =     17

 Elapsed time=                               538.65
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            215191 time=         249.88 %= 46.4
 OPTIM> # of energy+gradient+Hessian calls=      2157 time=          10.12 %=  1.9
