
 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)@comp24.ch.
                 Created on  5/28/12 at 12:44:32 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -394.1455389     RMS force=    0.9094437648E-06
 OPTIM> Final energy  =    -386.2961324     RMS force=    0.9288106084E-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=     31375.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.54     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0753 Dev= 1.08% S= 35.57 time= 4.22
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.08

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     954 steps. Energy=    -386.3634860       time=       3.21
 Minus side of path:                    1168 steps. Energy=    -391.6898575       time=       5.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3634860 0.59301         -385.7704785  5.9194         -391.6898575  21.967  19.282   1.998  72.587
        *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=     19841.    
 decide> The unconnected minima in the chain and their distances are:
     2        2.24     3     4       27.07     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0233 Dev= 0.49% S= 2.24 time= 0.21
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.44

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     929 steps. Energy=    -386.3634860       time=       2.91
 Minus side of path:                     853 steps. Energy=    -386.2961324       time=       2.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3634860 0.68166E-01     -386.2953203 0.81214E-03     -386.2961324   2.240   2.237   3.563  40.691
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0685 Dev= 1.18% S= 31.27 time= 3.43
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   6.38

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1012 steps. Energy=    -394.1455389       time=       3.85
 Minus side of path:                     968 steps. Energy=    -393.2137112       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1455389  5.1351         -389.0104323  4.2033         -393.2137112  26.612  17.590   9.163  15.824
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6312.2    
 decide> The unconnected minima in the chain and their distances are:
     4       18.48     5 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 5_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0554 Dev= 0.26% S= 18.86 time= 1.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.45

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     968 steps. Energy=    -393.4543733       time=       2.56
 Minus side of path:                     929 steps. Energy=    -391.6898575       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4543733  3.6350         -389.8193486  1.8705         -391.6898575  12.574  11.232   3.037  47.739
        *NEW* (Placed in 6)                                     Known (#4)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1626.5    
 decide> The unconnected minima in the chain and their distances are:
     6       11.76     5 
 

 tryconnect> 105-iteration DNEB run for minima 5_S and 6_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0511 Dev= 0.95% S= 11.95 time= 0.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   5.45

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     960 steps. Energy=    -394.0263727       time=       2.46
 Minus side of path:                    1030 steps. Energy=    -394.0293264       time=       2.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0263727 0.60574         -393.4206351 0.60869         -394.0293264  20.962  17.627   2.779  52.185
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     3242.8    
 decide> The unconnected minima in the chain and their distances are:
     6        6.14     7     8       14.44     5 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.1980 Dev= 0.53% S= 6.21 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.93

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     887 steps. Energy=    -394.0263727       time=       3.27
 Minus side of path:                     869 steps. Energy=    -393.9720031       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0263727 0.68077E-01     -393.9582958 0.13707E-01     -393.9720031   2.141   2.138   2.015  71.973
        Known (#7)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 5_S and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.0697 Dev= 0.33% S= 14.67 time= 0.89
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.75

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     925 steps. Energy=    -393.6713289       time=       3.28
 Minus side of path:                    1041 steps. Energy=    -394.1615709       time=       3.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.6713289 0.57211         -393.0992161  1.0624         -394.1615709  19.261  17.256   3.692  39.274
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     215.79    
 decide> The unconnected minima in the chain and their distances are:
     6        5.30     9     8        1.42    11    10        4.00     5 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0730 Dev= 0.22% S= 5.36 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.90

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     861 steps. Energy=    -393.9720031       time=       1.99
 Minus side of path:                     833 steps. Energy=    -393.8642519       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.9720031 0.11815         -393.8538513 0.10401E-01     -393.8642519   2.268   2.245   2.920  49.665
        Known (#9)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0261 Dev= 0.62% S= 1.42 time= 0.21
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.55

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     813 steps. Energy=    -394.1615709       time=       2.64
 Minus side of path:                     887 steps. Energy=    -394.2494266       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1615709 0.13672         -394.0248527 0.22457         -394.2494266   4.084   4.004   3.334  43.495
        Known (#11)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5992 Dev= 1.12% S= 4.04 time= 0.23
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.24

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     894 steps. Energy=    -393.2137112       time=       2.94
 Minus side of path:                     933 steps. Energy=    -393.6713289       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2137112 0.50773E-01     -393.1629377 0.50839         -393.6713289   4.386   3.998  17.976   8.067
        Known (#5)                                              Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     76.521    
 decide> The unconnected minima in the chain and their distances are:
     6        4.14    12     8        1.42    11 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0945 Dev= 0.19% S= 4.19 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  10.97

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     898 steps. Energy=    -395.0576814       time=       2.31
 Minus side of path:                     794 steps. Energy=    -393.8642519       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0576814  1.2059         -393.8517518 0.12500E-01     -393.8642519   2.692   2.593  10.528  13.773
        *NEW* (Placed in 14)                                    Known (#12)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 8_U and 11_S using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.0567 Dev= 1.22% S= 1.44 time= 0.47
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.01

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     873 steps. Energy=    -394.1615709       time=       2.03
 Minus side of path:                     929 steps. Energy=    -394.2377114       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1615709 0.90696E-01     -394.0708749 0.16684         -394.2377114   6.523   6.099   3.262  44.446
        Known (#11)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     103.10    
 decide> The unconnected minima in the chain and their distances are:
     6        4.56    14     8        1.42    11 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.1431 Dev= 1.19% S= 4.62 time= 0.21
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   5.12

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     887 steps. Energy=    -395.2316802       time=       2.07
 Minus side of path:                     827 steps. Energy=    -395.0576814       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.2316802 0.17686         -395.0548234 0.28580E-02     -395.0576814   2.460   2.454   2.906  49.889
        *NEW* (Placed in 16)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 8_U and 11_S using 6 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.0210 Dev= 0.74% S= 1.51 time= 1.87
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   3.72
 isnewts> transition state is the same as number       12 energy=     -394.0708748594
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     898 steps. Energy=    -394.1615709       time=       2.13
 Minus side of path:                     902 steps. Energy=    -394.2377114       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1615709 0.90696E-01     -394.0708749 0.16684         -394.2377114   6.523   6.099   3.262  44.449
        Known (#11)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     254.07    
 decide> The unconnected minima in the chain and their distances are:
     6        4.14    12     8        4.83    13 
 

 tryconnect> 315-iteration DNEB run for minima 6_F and 12_U using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 315 RMS= 0.0151 Dev= 2.31% S= 4.42 time= 4.16
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):        172
 DNEB run yielded 2 true transition state(s) time=  15.89
 isnewts> transition state is the same as number       13 energy=     -395.0548234307
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     873 steps. Energy=    -393.4543733       time=       2.02
 Minus side of path:                     928 steps. Energy=    -394.8625192       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4543733 0.10466E-02     -393.4533267  1.4092         -394.8625192   3.547   3.432   3.699  39.200
        Known (#6)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     875 steps. Energy=    -395.2316802       time=       2.02
 Minus side of path:                     822 steps. Energy=    -395.0576814       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.2316802 0.17686         -395.0548234 0.28580E-02     -395.0576814   2.460   2.454   2.906  49.890
        Known (#16)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0478 Dev= 0.08% S= 4.84 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.50
 isnewts> transition state is the same as number        9 energy=     -394.0248526515
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     857 steps. Energy=    -394.1615709       time=       1.97
 Minus side of path:                     902 steps. Energy=    -394.2494266       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1615709 0.13672         -394.0248527 0.22457         -394.2494266   4.084   4.004   3.334  43.497
        Known (#11)                                             Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     263.19    
 decide> The unconnected minima in the chain and their distances are:
    17        3.37    14     8        4.83    13 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0408 Dev= 0.32% S= 3.41 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.91

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     873 steps. Energy=    -395.0576814       time=       2.03
 Minus side of path:                     838 steps. Energy=    -394.8625192       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0576814 0.24877         -394.8089132 0.53606E-01     -394.8625192   3.451   3.373  30.341   4.779
        Known (#14)                                             Known (#17)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 8_F and 13_S using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 385 RMS= 0.0204 Dev= 1.81% S= 5.43 time= 6.26
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.45
 isnewts> transition state is the same as number        9 energy=     -394.0248526515
 tryconnect> Will not repeat search for TS      1 same as TS      9
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     287.93    
 decide> The unconnected minima in the chain and their distances are:
     8        6.60    15 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1036 Dev= 0.09% S= 6.62 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.35
 isnewts> transition state is the same as number       12 energy=     -394.0708748594
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     337.21    
 decide> The unconnected minima in the chain and their distances are:
     8        4.83    13 
 

 tryconnect> 700-iteration DNEB run for minima 8_F and 13_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 700 RMS= 0.0039 Dev= 7.80% S= 6.09 time= 20.66
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.34
 isnewts> transition state is the same as number        9 energy=     -394.0248526515
 tryconnect> Will not repeat search for TS      1 same as TS      9
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     575.86    
 decide> The unconnected minima in the chain and their distances are:
     8        6.60    15 
 

 tryconnect> 525-iteration DNEB run for minima 8_F and 15_S using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 525 RMS= 0.0039 Dev= 4.99% S= 7.59 time= 11.56
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.80
 isnewts> transition state is the same as number       12 energy=     -394.0708748593
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     863.80    
 decide> The unconnected minima in the chain and their distances are:
     8        6.60    15 
 

 tryconnect> 805-iteration DNEB run for minima 8_F and 15_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0121 Dev= 4.42% S= 7.56 time= 27.56
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.88
 isnewts> transition state is the same as number       12 energy=     -394.0708748593
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2375.9    
 decide> The unconnected minima in the chain and their distances are:
    17       13.34     5 
 

 tryconnect> 140-iteration DNEB run for minima 5_S and 17_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.2041 Dev= 0.31% S= 13.64 time= 0.84
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.97

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     951 steps. Energy=    -395.3334504       time=       2.67
 Minus side of path:                    1018 steps. Energy=    -394.1615709       time=       3.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.3334504  1.7262         -393.6072940 0.55428         -394.1615709  11.425   6.913   3.035  47.780
        *NEW* (Placed in 18)                                    Known (#11)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     297.27    
 decide> The unconnected minima in the chain and their distances are:
     8        6.67    18 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1363 Dev= 0.47% S= 6.76 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.67

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     882 steps. Energy=    -394.5948442       time=       3.08
 Minus side of path:                     866 steps. Energy=    -394.1615709       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5948442 0.62557         -393.9692774 0.19229         -394.1615709   3.766   3.681   6.606  21.949
        *NEW* (Placed in 19)                                    Known (#11)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     40.177    
 decide> The unconnected minima in the chain and their distances are:
     8        3.42    19 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0840 Dev= 0.73% S= 3.46 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   4.24

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1161 steps. Energy=    -395.0993779       time=       3.94
 Minus side of path:                     909 steps. Energy=    -394.0293264       time=       2.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0993779  1.2264         -393.8729712 0.15636         -394.0293264  10.591   9.850   2.025  71.620
        *NEW* (Placed in 20)                                    Known (#8)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     80.353    
 decide> The unconnected minima in the chain and their distances are:
     8        3.42    19 
 

 tryconnect> 245-iteration DNEB run for minima 8_F and 19_S using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.0556 Dev= 1.45% S= 3.91 time= 2.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.48
 isnewts> transition state is the same as number       20 energy=     -393.9692774051
 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:                     900 steps. Energy=    -394.5948442       time=       3.02
 Minus side of path:                     873 steps. Energy=    -394.1615709       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5948442 0.62557         -393.9692774 0.19229         -394.1615709   3.766   3.681   6.605  21.952
        Known (#19)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 20 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     120.53    
 decide> The unconnected minima in the chain and their distances are:
     8        3.42    19 
 

 tryconnect> 490-iteration DNEB run for minima 8_F and 19_S using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.4855829818    
 Double-ended search iterations= 490 RMS= 0.0111 Dev= 7.05% S= 4.97 time= 10.29
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   3.32
 isnewts> transition state is the same as number       20 energy=     -393.9692774054
 tryconnect> Will not repeat search for TS      1 same as TS     20
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 20 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     594.54    
 decide> The unconnected minima in the chain and their distances are:
     8        6.67    18 
 

 tryconnect> 525-iteration DNEB run for minima 8_F and 18_S using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 525 RMS= 0.0280 Dev= 5.08% S= 8.74 time= 11.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.98
 isnewts> transition state is the same as number       20 energy=     -393.9692774054
 tryconnect> Will not repeat search for TS      1 same as TS     20
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 20 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     749.60    
 decide> The unconnected minima in the chain and their distances are:
    20        9.08    19 
 

 tryconnect> 70-iteration DNEB run for minima 19_S and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0803 Dev= 0.07% S= 9.10 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.61

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     898 steps. Energy=    -395.0993779       time=       2.26
 Minus side of path:                     853 steps. Energy=    -394.5948442       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0993779 0.51166         -394.5877141 0.71301E-02     -394.5948442   9.230   9.084   2.968  48.854
        Known (#20)                                             Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -394.1455389  5.1351        -389.0104323  4.2033        -393.2137112  26.612  17.590   9.163  15.824
  10     -393.2137112 0.50773E-01    -393.1629377 0.50839        -393.6713289   4.386   3.998  17.976   8.067
   7     -393.6713289 0.57211        -393.0992161  1.0624        -394.1615709  19.261  17.256   3.692  39.274
  20     -394.1615709 0.19229        -393.9692774 0.62557        -394.5948442   3.766   3.681   6.606  21.949
  23     -394.5948442 0.71301E-02    -394.5877141 0.51166        -395.0993779   9.230   9.084   2.968  48.854
  21     -395.0993779  1.2264        -393.8729712 0.15636        -394.0293264  10.591   9.850   2.025  71.620
   5     -394.0293264 0.60869        -393.4206351 0.60574        -394.0263727  20.962  17.627   2.779  52.185
   6     -394.0263727 0.68077E-01    -393.9582958 0.13707E-01    -393.9720031   2.141   2.138   2.015  71.973
   8     -393.9720031 0.11815        -393.8538513 0.10401E-01    -393.8642519   2.268   2.245   2.920  49.665
  11     -393.8642519 0.12500E-01    -393.8517518  1.2059        -395.0576814   2.692   2.593  10.528  13.773
  18     -395.0576814 0.24877        -394.8089132 0.53606E-01    -394.8625192   3.451   3.373  30.341   4.779
  15     -394.8625192  1.4092        -393.4533267 0.10466E-02    -393.4543733   3.547   3.432   3.699  39.200
   4     -393.4543733  3.6350        -389.8193486  1.8705        -391.6898575  12.574  11.232   3.037  47.739
   1     -391.6898575  5.9194        -385.7704785 0.59301        -386.3634860  21.967  19.282   1.998  72.587
   2     -386.3634860 0.68166E-01    -386.2953203 0.81214E-03    -386.2961324   2.240   2.237   3.563  40.691

 Number of TS in the path       =     15
 Number of cycles               =     21

 Elapsed time=                               366.66
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            143996 time=         208.81 %= 56.9
 OPTIM> # of energy+gradient+Hessian calls=      1109 time=           5.21 %=  1.4
