
 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 12:54:52 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=    -389.2335056     RMS force=    0.9313438436E-06
 OPTIM> Final energy  =    -389.1046918     RMS force=    0.8739094660E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm 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=    0.12925E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.56     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1678.326308    
 Double-ended search iterations= 871 RMS= 16.2578 Dev= 0.16% S= 52.04 time= 17.94
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        147
 DNEB run yielded 1 true transition state(s) time=  11.10

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     957 steps. Energy=    -385.3461766       time=       2.39
 Minus side of path:                     962 steps. Energy=    -385.9827833       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3461766  1.7474         -383.5987294  2.3841         -385.9827833  36.422  33.340   4.823  30.063
        *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      2 steps with      2 missing connections, weight=    0.15993E+06
 decide> The unconnected minima in the chain and their distances are:
     2       14.73     4     4       53.92     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.2513 Dev= 0.91% S= 14.95 time= 0.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.73

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     873 steps. Energy=    -390.1689747       time=       1.92
 Minus side of path:                     957 steps. Energy=    -385.9827833       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.1689747  5.4312         -384.7377800  1.2450         -385.9827833  10.231   8.757   8.079  17.948
        *NEW* (Placed in 5)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 560-iteration DNEB run for minima 1_S and 4_U using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2361.573658    
 Double-ended search iterations= 1094 RMS= 9.4116 Dev= 0.11% S= 55.66 time= 24.54
 Following    2 images are candidates for TS:    8   11  
 Converged to TS (number of iterations):        115
 Converged to TS (number of iterations):         58
 DNEB run yielded 2 true transition state(s) time=  14.90

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     901 steps. Energy=    -387.7467812       time=       2.05
 Minus side of path:                     955 steps. Energy=    -387.8710641       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7467812 0.98653E-02     -387.7369159 0.13415         -387.8710641   1.101   1.096   6.558  22.112
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     893 steps. Energy=    -388.8401724       time=       2.00
 Minus side of path:                     915 steps. Energy=    -388.6809028       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8401724 0.83054         -388.0096297 0.67127         -388.6809028   1.764   1.625 125.081   1.159
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     80700.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.27     9     8       41.90     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 9_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 175 RMS= 0.7234 Dev= 0.80% S= 20.16 time= 1.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        216
 DNEB run yielded 1 true transition state(s) time=  16.57

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     957 steps. Energy=    -385.5152974       time=       2.22
 Minus side of path:                     956 steps. Energy=    -385.3917242       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5152974 0.14368         -385.3716205 0.20104E-01     -385.3917242   4.195   4.165   2.663  54.452
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 420-iteration DNEB run for minima 1_S and 8_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      602.4224138    
 Double-ended search iterations= 754 RMS= 27.6559 Dev= 0.23% S= 42.52 time= 12.50
 Following    2 images are candidates for TS:    6    8  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=  22.45

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     901 steps. Energy=    -388.4519192       time=       1.99
 Minus side of path:                     910 steps. Energy=    -388.6210530       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4519192 0.66853         -387.7833917 0.83766         -388.6210530   1.766   1.628 125.949   1.151
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      4 missing connections, weight=     47925.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.97    11    10       19.10     6     6       24.63    12    13       29.25     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 4.0612 Dev= 1.66% S= 10.09 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.73

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1050 steps. Energy=    -390.5554047       time=       2.58
 Minus side of path:                     943 steps. Energy=    -385.4120596       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5554047  5.6209         -384.9345330 0.47753         -385.4120596  13.458  11.904   7.850  18.472
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 6_U and 10_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 175 RMS= 0.5365 Dev= 0.87% S= 20.48 time= 1.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   4.82

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     965 steps. Energy=    -385.4005012       time=       2.22
 Minus side of path:                     989 steps. Energy=    -388.6809028       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4005012 0.51117         -384.8893288  3.7916         -388.6809028  20.447  19.379   2.512  57.730
        *NEW* (Placed in 16)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 6_U and 12_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 245 RMS= 0.0995 Dev= 0.35% S= 24.79 time= 2.39
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.20

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     943 steps. Energy=    -387.7467811       time=       2.21
 Minus side of path:                     990 steps. Energy=    -388.5796269       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7467811 0.41638         -387.3303987  1.2492         -388.5796269  13.125   6.695   3.909  37.097
        Known (#6)                                              *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 13_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 664 RMS= 11.3843 Dev= 0.20% S= 29.53 time= 7.34
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   5.85

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1033 steps. Energy=    -388.4519192       time=       2.49
 Minus side of path:                    1123 steps. Energy=    -389.2335056       time=       2.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4519192  2.2043         -386.2475829  2.9859         -389.2335056  32.790  29.513   4.088  35.472
        Known (#12)                                             Known (#1)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 17 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     17784.    
 decide> The unconnected minima in the chain and their distances are:
     2        7.82    16     9       15.59    17    17       23.82    12 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.4188 Dev= 0.71% S= 7.92 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.51
 isnewts> transition state is the same as number        7 energy=     -384.9345330389
 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:                    1060 steps. Energy=    -390.5554047       time=       2.62
 Minus side of path:                     940 steps. Energy=    -385.4120596       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5554047  5.6209         -384.9345330 0.47753         -385.4120596  13.459  11.905   7.863  18.442
        Known (#14)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 9_U and 17_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.0614 Dev= 0.12% S= 15.63 time= 0.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.52

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     910 steps. Energy=    -388.6809028       time=       2.05
 Minus side of path:                     930 steps. Energy=    -388.5796269       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6809028 0.14356         -388.5373394 0.42288E-01     -388.5796269  15.726  15.593   2.038  71.138
        Known (#9)                                              Known (#17)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 12_S and 17_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 245 RMS= 0.4229 Dev= 0.84% S= 23.96 time= 2.35
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=   8.47

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     930 steps. Energy=    -386.2887923       time=       2.12
 Minus side of path:                    1085 steps. Energy=    -388.2386015       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.2887923 0.84930         -385.4394960  2.7991         -388.2386015  31.708  30.844   2.709  53.517
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 19 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     9447.3    
 decide> The unconnected minima in the chain and their distances are:
     2        8.10    15    15        1.53    16    17       13.01    19    19       18.86    12 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.4322 Dev= 0.12% S= 8.20 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.91

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     960 steps. Energy=    -385.4120596       time=       3.06
 Minus side of path:                    1053 steps. Energy=    -390.5554047       time=       3.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4120596 0.44359         -384.9684718  5.5869         -390.5554047  13.604  11.902   7.850  18.472
        Known (#15)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 15_U and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0795 Dev= 0.32% S= 1.53 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     922 steps. Energy=    -385.4005012       time=       2.78
 Minus side of path:                     922 steps. Energy=    -385.4120596       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4005012 0.24639E-01     -385.3758621 0.36197E-01     -385.4120596   1.536   1.526   2.960  48.991
        Known (#16)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 17_U and 19_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.1343 Dev= 0.37% S= 13.05 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.22

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     894 steps. Energy=    -388.2386015       time=       2.14
 Minus side of path:                    1006 steps. Energy=    -388.5796269       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2386015 0.87707         -387.3615291  1.2181         -388.5796269  14.127  13.006   2.084  69.584
        Known (#19)                                             Known (#17)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 12_S and 19_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 175 RMS= 0.1094 Dev= 0.19% S= 18.93 time= 1.20
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.95

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1040 steps. Energy=    -388.2386015       time=       2.60
 Minus side of path:                     931 steps. Energy=    -388.4519192       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2386015 0.70317         -387.5354327 0.91649         -388.4519192  21.724  18.872   3.275  44.274
        Known (#19)                                             Known (#12)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     955.23    
 decide> The unconnected minima in the chain and their distances are:
     2        7.82    16 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 16_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 595 RMS= 0.0423 Dev= 2.36% S= 10.61 time= 13.60
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.80
 isnewts> transition state is the same as number        7 energy=     -384.9345330390
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1062.0    
 decide> The unconnected minima in the chain and their distances are:
     2        8.10    15 
 

 tryconnect> 630-iteration DNEB run for minima 2_F and 15_S using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 630 RMS= 0.5249 Dev= 1.45% S= 8.74 time= 15.68
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.44
 isnewts> transition state is the same as number        7 energy=     -384.9345330390
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1432.8    
 decide> The unconnected minima in the chain and their distances are:
     2        7.82    16 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 16_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.0258 Dev= 4.69% S= 9.67 time= 25.31
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.59
 isnewts> transition state is the same as number        7 energy=     -384.9345330390
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1593.0    
 decide> The unconnected minima in the chain and their distances are:
     2        8.10    15 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 15_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.0397 Dev= 2.64% S= 9.63 time= 25.00
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.93
 isnewts> transition state is the same as number        7 energy=     -384.9345330383
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     2091.5    
 decide> The unconnected minima in the chain and their distances are:
     2       12.40    10    11        5.69    15 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.6114 Dev= 0.56% S= 12.48 time= 0.43
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        180
 DNEB run yielded 1 true transition state(s) time=  21.05

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     862 steps. Energy=    -393.9986034       time=       2.96
 Minus side of path:                     822 steps. Energy=    -395.8762699       time=       2.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.9986034  5.3878         -388.6107962  7.2655         -395.8762699  12.778  10.846  15.299   9.478
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_U and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0383 Dev= 0.21% S= 5.69 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     865 steps. Energy=    -385.4120596       time=       2.55
 Minus side of path:                     944 steps. Energy=    -385.3917242       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4120596 0.22000E-01     -385.3900596 0.16646E-02     -385.3917242   5.734   5.687   2.329  62.250
        Known (#15)                                             Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1984.2    
 decide> The unconnected minima in the chain and their distances are:
     2        9.97    11 
 

 tryconnect> 770-iteration DNEB run for minima 2_F and 11_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 770 RMS= 0.0235 Dev= 5.11% S= 14.20 time= 23.45
 Following    2 images are candidates for TS:    5   20  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):        122
 DNEB run yielded 2 true transition state(s) time=  17.21

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     852 steps. Energy=    -389.1046918       time=       2.63
 Minus side of path:                     996 steps. Energy=    -390.5554047       time=       2.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1046918 0.40270E-01     -389.0644215  1.4910         -390.5554047  13.831  12.858  10.500  13.809
        Known (#2)                                              Known (#14)

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     954 steps. Energy=    -385.5152974       time=       3.03
 Minus side of path:                    1305 steps. Energy=    -393.9986034       time=       5.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5152974 0.12028E-01     -385.5032697  8.4953         -393.9986034  26.681  26.105   2.383  60.860
        Known (#10)                                             Known (#20)
 Unconnected minimum 20 found its way to S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -389.2335056  2.9859        -386.2475829  2.2043        -388.4519192  32.790  29.513   4.088  35.472
  17     -388.4519192 0.91649        -387.5354327 0.70317        -388.2386015  21.724  18.872   3.275  44.274
  16     -388.2386015 0.87707        -387.3615291  1.2181        -388.5796269  14.127  13.006   2.084  69.584
  12     -388.5796269 0.42288E-01    -388.5373394 0.14356        -388.6809028  15.726  15.593   2.038  71.138
   8     -388.6809028  3.7916        -384.8893288 0.51117        -385.4005012  20.447  19.379   2.512  57.730
  15     -385.4005012 0.24639E-01    -385.3758621 0.36197E-01    -385.4120596   1.536   1.526   2.960  48.991
   7     -385.4120596 0.47753        -384.9345330  5.6209        -390.5554047  13.458  11.904   7.850  18.472
  20     -390.5554047  1.4910        -389.0644215 0.40270E-01    -389.1046918  13.831  12.858  10.500  13.809

 Number of TS in the path       =      8
 Number of cycles               =     12

 Elapsed time=                               461.33
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            198122 time=         263.25 %= 57.1
 OPTIM> # of energy+gradient+Hessian calls=      1802 time=           7.96 %=  1.7
