
 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)@comp31.ch.
                 Created on  5/28/12 at 13: 4:21 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=    -391.8645413     RMS force=    0.8849644293E-06
 OPTIM> Final energy  =    -379.0342386     RMS force=    0.8130659390E-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=    0.15540E+06
 decide> The unconnected minima in the chain and their distances are:
     2       53.76     1 
 

 tryconnect> 560-iteration DNEB run for minima 1_S and 2_F using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2361.573658    
 Double-ended search iterations= 933 RMS= 4.5901 Dev= 0.48% S= 57.52 time= 21.04
 Following    1 images are candidates for TS:   10  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.92
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.31080E+06
 decide> The unconnected minima in the chain and their distances are:
     2       53.76     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3014.032918    
 Double-ended search iterations= 980 RMS= 4.9664 Dev= 0.37% S= 57.47 time= 29.84
 Following    2 images are candidates for TS:    8   15  
 Converged to TS (number of iterations):        193
 Converged to TS (number of iterations):        127
 DNEB run yielded 2 true transition state(s) time=  28.24

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     828 steps. Energy=    -388.5434228       time=       1.87
 Minus side of path:                     792 steps. Energy=    -388.4396908       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5434228 0.11558         -388.4278453 0.11845E-01     -388.4396908   1.054   1.051  41.104   3.528
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1194 steps. Energy=    -380.3284498       time=       4.87
 Minus side of path:                    1843 steps. Energy=    -380.2017456       time=       9.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3284498  7.0905         -373.2379234  6.9638         -380.2017456  52.391  41.509   3.442  42.125
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     61130.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.56     6     5       35.42     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 6_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 245 RMS= 0.1171 Dev= 0.79% S= 26.43 time= 2.22
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        157
 DNEB run yielded 1 true transition state(s) time=  12.29

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     940 steps. Energy=    -380.1535408       time=       2.19
 Minus side of path:                     967 steps. Energy=    -380.2017456       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1535408 0.24244E-01     -380.1292971 0.72449E-01     -380.2017456   4.451   4.419   3.231  44.879
        *NEW* (Placed in 7)                                     Known (#6)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 5_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 600 RMS= 2.6608 Dev= 0.21% S= 36.48 time= 8.39
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):        115
 Converged to TS (number of iterations):         98
 DNEB run yielded 2 true transition state(s) time=  19.94

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     933 steps. Energy=    -390.7321920       time=       2.94
 Minus side of path:                     901 steps. Energy=    -390.1159443       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7321920  1.8630         -388.8691864  1.2468         -390.1159443   5.551   4.801   3.022  47.979
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1044 steps. Energy=    -388.9165236       time=       3.46
 Minus side of path:                    1223 steps. Energy=    -393.0532144       time=       5.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9165236  8.5404         -380.3761543  12.677         -393.0532144  40.168  28.851   7.053  20.559
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     52222.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.29     7     5       33.56     8     8        4.50     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 7_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 245 RMS= 0.1351 Dev= 0.75% S= 25.06 time= 2.27
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        240
 DNEB run yielded 1 true transition state(s) time=  22.68
 isnewts> transition state is the same as number        3 energy=     -380.1292970617
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     966 steps. Energy=    -380.2017456       time=       2.20
 Minus side of path:                     938 steps. Energy=    -380.1535408       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2017456 0.72449E-01     -380.1292971 0.24244E-01     -380.1535408   4.451   4.419   3.230  44.889
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 5_U and 8_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 639 RMS= 3.5661 Dev= 0.12% S= 34.67 time= 8.95
 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=  20.15

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.2020 Dev= 1.32% S= 4.58 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.40

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     903 steps. Energy=    -392.5408513       time=       2.95
 Minus side of path:                     940 steps. Energy=    -390.7321920       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5408513  2.0506         -390.4902599 0.24193         -390.7321920   5.177   5.012   4.964  29.211
        *NEW* (Placed in 12)                                    Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     68158.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.29     7     5       34.01    12     9        5.62     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 7_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.1298 Dev= 5.51% S= 29.93 time= 23.79
 Following    2 images are candidates for TS:    1   22  
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=  10.25

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     897 steps. Energy=    -379.0342386       time=       2.95
 Minus side of path:                    1058 steps. Energy=    -382.1051302       time=       4.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0342386 0.17473E-02     -379.0324913  3.0726         -382.1051302  28.419  28.112   3.568  40.643
        Known (#2)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     990 steps. Energy=    -382.7241155       time=       2.95
 Minus side of path:                     992 steps. Energy=    -380.1535408       time=       3.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7241155  3.4095         -379.3145687 0.83897         -380.1535408   9.374   8.729  27.077   5.355
        *NEW* (Placed in 14)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 5_U and 12_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      275.9766488    
 Double-ended search iterations= 469 RMS= 2.5152 Dev= 0.21% S= 35.54 time= 6.71
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=  13.68

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     962 steps. Energy=    -390.3164182       time=       3.53
 Minus side of path:                     976 steps. Energy=    -389.2193724       time=       3.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3164182  5.5073         -384.8090932  4.4103         -389.2193724  21.876  18.916   4.882  29.699
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 0.4636 Dev= 2.03% S= 5.70 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.38
 isnewts> transition state is the same as number        4 energy=     -388.8691863833
 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:                     935 steps. Energy=    -390.7321920       time=       3.46
 Minus side of path:                     875 steps. Energy=    -390.1159443       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7321920  1.8630         -388.8691864  1.2468         -390.1159443   5.551   4.802   3.018  48.050
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     40158.    
 decide> The unconnected minima in the chain and their distances are:
    13        5.40     6     5       33.20    10    11       14.77     8     8        4.50     1 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4036 Dev= 1.39% S= 5.58 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   8.12

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     996 steps. Energy=    -380.2792907       time=       3.23
 Minus side of path:                     945 steps. Energy=    -380.1535408       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2792907  1.9057         -378.3735461  1.7800         -380.1535408  19.037  17.550   5.574  26.012
        *NEW* (Placed in 17)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 5_U and 10_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 319 RMS= 59.3324 Dev= 29.23% S= 130.08 time= 4.00
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   8.22

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1085 steps. Energy=    -384.1373925       time=       4.12
 Minus side of path:                    1104 steps. Energy=    -382.0901140       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1373925  6.5555         -377.5819139  4.5082         -382.0901140  35.795  32.788   2.704  53.624
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 8_U and 11_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 140 RMS= 0.3945 Dev= 0.80% S= 14.86 time= 0.83
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.71

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     781 steps. Energy=    -390.7321920       time=       1.67
 Minus side of path:                    1023 steps. Energy=    -393.0532144       time=       2.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7321920 0.42061E-02     -390.7279858  2.3252         -393.0532144  15.113  14.775   2.486  58.326
        Known (#8)                                              Known (#11)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 8_U using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 350 RMS= 0.0771 Dev= 2.47% S= 6.19 time= 4.94
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   7.51
 isnewts> transition state is the same as number        7 energy=     -390.4902598709
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     927 steps. Energy=    -392.5408513       time=       2.88
 Minus side of path:                     918 steps. Energy=    -391.8645413       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5408513  1.3047         -391.2361569 0.62838         -391.8645413   7.226   7.120   4.691  30.912
        Known (#12)                                             Known (#1)
 Unconnected minimum 12 found its way to S set.

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     927 steps. Energy=    -392.5408513       time=       3.80
 Minus side of path:                     897 steps. Energy=    -390.7321920       time=       2.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5408513  2.0506         -390.4902599 0.24193         -390.7321920   5.177   5.012   4.964  29.213
        Known (#12)                                             Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     13756.    
 decide> The unconnected minima in the chain and their distances are:
    13        5.40     6     5       16.16    19    18       17.53     3     4       15.65    10 
 

 tryconnect> 420-iteration DNEB run for minima 6_U and 13_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 420 RMS= 0.0547 Dev= 4.70% S= 8.31 time= 6.39
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.43

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     982 steps. Energy=    -380.2017456       time=       3.49
 Minus side of path:                     944 steps. Energy=    -382.7727322       time=       2.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2017456 0.83969         -379.3620527  3.4107         -382.7727322   9.358   8.712  27.001   5.370
        Known (#6)                                              *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 5_U and 19_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.1834 Dev= 0.63% S= 16.25 time= 0.81
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.94

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     958 steps. Energy=    -382.0901140       time=       3.42
 Minus side of path:                     982 steps. Energy=    -382.8011181       time=       3.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0901140 0.83838         -381.2517374  1.5494         -382.8011181  17.009  13.161   1.946  74.512
        Known (#19)                                             *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 3_U and 18_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 251 RMS= 15.4874 Dev= 18.18% S= 31.72 time= 1.84
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.95

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     993 steps. Energy=    -388.5360214       time=       2.74
 Minus side of path:                     918 steps. Energy=    -384.1816531       time=       2.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5360214  4.6827         -383.8532833 0.32837         -384.1816531  18.921  15.635   4.642  31.239
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_U and 10_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.2568 Dev= 0.17% S= 15.80 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.62

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     956 steps. Energy=    -388.9165236       time=       2.46
 Minus side of path:                     905 steps. Energy=    -388.7824173       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9165236  1.3324         -387.5841447  1.1983         -388.7824173   5.904   4.892   2.649  54.742
        Known (#10)                                             *NEW* (Placed in 24)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 24 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      5 missing connections, weight=     7410.6    
 decide> The unconnected minima in the chain and their distances are:
    13        7.56     7     5       15.00    21    18        4.64    23    22        2.25     3     4       15.17    24 
 

 tryconnect> 70-iteration DNEB run for minima 7_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3367 Dev= 3.04% S= 7.72 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.84
 isnewts> transition state is the same as number        3 energy=     -380.1292970614
 tryconnect> Will not repeat search for TS      1 same as TS      3

 tryconnect> 140-iteration DNEB run for minima 5_U and 21_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1453 Dev= 0.09% S= 15.08 time= 0.80
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.82

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     987 steps. Energy=    -382.8011181       time=       2.82
 Minus side of path:                     942 steps. Energy=    -380.3284498       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8011181  2.4847         -380.3163843 0.12066E-01     -380.3284498  15.264  14.997   2.575  56.310
        Known (#21)                                             Known (#5)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 18_U and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0651 Dev= 0.48% S= 4.65 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.98

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     927 steps. Energy=    -384.1816531       time=       3.15
 Minus side of path:                     893 steps. Energy=    -384.1373925       time=       2.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1816531 0.57408E-01     -384.1242453 0.13147E-01     -384.1373925   4.657   4.636  17.118   8.470
        Known (#23)                                             Known (#18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0160 Dev= 0.05% S= 2.25 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.39

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     830 steps. Energy=    -388.5434228       time=       1.85
 Minus side of path:                     816 steps. Energy=    -388.5360214       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5434228 0.17764E-01     -388.5256587 0.10363E-01     -388.5360214   2.261   2.249   2.787  52.027
        Known (#3)                                              Known (#22)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_U and 24_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      24.06619234    
 Double-ended search iterations= 140 RMS= 0.3291 Dev= 0.51% S= 15.27 time= 0.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.61
 isnewts> transition state is the same as number        1 energy=     -388.4278453156
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     805 steps. Energy=    -388.5434228       time=       2.40
 Minus side of path:                     784 steps. Energy=    -388.4396908       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5434228 0.11558         -388.4278453 0.11845E-01     -388.4396908   1.054   1.051  41.104   3.528
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 24 minima and 24 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     3981.8    
 decide> The unconnected minima in the chain and their distances are:
    13        5.40     6     3       15.20    24 
 

 tryconnect> 805-iteration DNEB run for minima 6_U and 13_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.8719 Dev= 7.34% S= 8.85 time= 23.29
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.71
 isnewts> transition state is the same as number       17 energy=     -379.3620526833
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     973 steps. Energy=    -380.2017456       time=       2.73
 Minus side of path:                     941 steps. Energy=    -382.7727322       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2017456 0.83969         -379.3620527  3.4107         -382.7727322   9.358   8.712  26.997   5.371
        Known (#6)                                              Known (#20)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 3_U and 24_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 140 RMS= 0.3547 Dev= 0.80% S= 15.29 time= 0.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.40

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     896 steps. Energy=    -388.7824173       time=       2.59
 Minus side of path:                     926 steps. Energy=    -388.5434228       time=       2.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7824173  1.1984         -387.5840268 0.95940         -388.5434228  16.193  15.198   2.957  49.044
        Known (#24)                                             Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 24 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     865.05    
 decide> The unconnected minima in the chain and their distances are:
    13        7.56     7 
 

 tryconnect> 595-iteration DNEB run for minima 7_S and 13_F using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 595 RMS= 0.0755 Dev= 5.19% S= 10.37 time= 12.75
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   4.23
 isnewts> transition state is the same as number        9 energy=     -379.3145687391
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     996 steps. Energy=    -380.1535408       time=       3.08
 Minus side of path:                     991 steps. Energy=    -382.7241155       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1535408 0.83897         -379.3145687  3.4095         -382.7241155   9.374   8.729  27.065   5.357
        Known (#7)                                              Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 24 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     1297.6    
 decide> The unconnected minima in the chain and their distances are:
    13        7.56     7 
 

 tryconnect> 805-iteration DNEB run for minima 7_S and 13_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      30.71523756    
 Double-ended search iterations= 805 RMS= 0.1380 Dev= 1.67% S= 9.33 time= 22.96
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   3.86
 isnewts> transition state is the same as number        9 energy=     -379.3145687391
 tryconnect> Will not repeat search for TS      1 same as TS      9
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 24 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     2318.6    
 decide> The unconnected minima in the chain and their distances are:
    13       13.24    20 
 

 tryconnect> 105-iteration DNEB run for minima 13_F and 20_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.1787 Dev= 0.55% S= 13.72 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.57

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     950 steps. Energy=    -382.7727322       time=       2.08
 Minus side of path:                     980 steps. Energy=    -382.1051302       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7727322  2.7480         -380.0246995  2.0804         -382.1051302  14.272  13.246  21.633   6.703
        Known (#20)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -391.8645413 0.62838        -391.2361569  1.3047        -392.5408513   7.226   7.120   4.691  30.912
   7     -392.5408513  2.0506        -390.4902599 0.24193        -390.7321920   5.177   5.012   4.964  29.211
  14     -390.7321920 0.42061E-02    -390.7279858  2.3252        -393.0532144  15.113  14.775   2.486  58.326
   5     -393.0532144  12.677        -380.3761543  8.5404        -388.9165236  40.168  28.851   7.053  20.559
  20     -388.9165236  1.3324        -387.5841447  1.1983        -388.7824173   5.904   4.892   2.649  54.742
  26     -388.7824173  1.1984        -387.5840268 0.95940        -388.5434228  16.193  15.198   2.957  49.044
  23     -388.5434228 0.17764E-01    -388.5256587 0.10363E-01    -388.5360214   2.261   2.249   2.787  52.027
  19     -388.5360214  4.6827        -383.8532833 0.32837        -384.1816531  18.921  15.635   4.642  31.239
  22     -384.1816531 0.57408E-01    -384.1242453 0.13147E-01    -384.1373925   4.657   4.636  17.118   8.470
  13     -384.1373925  6.5555        -377.5819139  4.5082        -382.0901140  35.795  32.788   2.704  53.624
  18     -382.0901140 0.83838        -381.2517374  1.5494        -382.8011181  17.009  13.161   1.946  74.512
  21     -382.8011181  2.4847        -380.3163843 0.12066E-01    -380.3284498  15.264  14.997   2.575  56.310
   2     -380.3284498  7.0905        -373.2379234  6.9638        -380.2017456  52.391  41.509   3.442  42.125
  17     -380.2017456 0.83969        -379.3620527  3.4107        -382.7727322   9.358   8.712  27.001   5.370
  28     -382.7727322  2.7480        -380.0246995  2.0804        -382.1051302  14.272  13.246  21.633   6.703
   8     -382.1051302  3.0726        -379.0324913 0.17473E-02    -379.0342386  28.419  28.112   3.568  40.643

 Number of TS in the path       =     16
 Number of cycles               =     12

 Elapsed time=                               602.33
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            230470 time=         298.09 %= 49.5
 OPTIM> # of energy+gradient+Hessian calls=      2379 time=          11.44 %=  1.9
