
 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)@comp28.ch.
                 Created on  5/28/12 at 12:59:44 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=    -382.5778709     RMS force=    0.9145652330E-06
 OPTIM> Final energy  =    -395.2600773     RMS force=    0.8885691358E-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=     95957.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.78     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 4551 RMS= 0.5061 Dev= 4.93% S= 70.08 time= 83.63
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  14.63

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     945 steps. Energy=    -389.4496752       time=       2.47
 Minus side of path:                     949 steps. Energy=    -391.8777456       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4496752  3.7745         -385.6751310  6.2026         -391.8777456   6.550   4.961  44.814   3.236
        *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=    0.15138E+06
 decide> The unconnected minima in the chain and their distances are:
     2       29.86     3     3       49.97     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 280 RMS= 0.3352 Dev= 2.87% S= 34.98 time= 3.32
 Following    3 images are candidates for TS:    3    5    8  
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):         63
 Converged to TS (number of iterations):         34
 DNEB run yielded 3 true transition state(s) time=  16.61

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     949 steps. Energy=    -390.2687777       time=       2.38
 Minus side of path:                     998 steps. Energy=    -391.2450085       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2687777 0.70040         -389.5683814  1.6766         -391.2450085  19.965  19.061   5.304  27.339
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     926 steps. Energy=    -393.7477730       time=       2.37
 Minus side of path:                     908 steps. Energy=    -391.8986869       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7477730  2.9544         -390.7933320  1.1054         -391.8986869   5.770   4.159  32.880   4.410
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     951 steps. Energy=    -389.4496752       time=       2.58
 Minus side of path:                     965 steps. Energy=    -392.6583217       time=       3.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4496752 0.54268         -388.9069941  3.7513         -392.6583217   8.738   7.729  30.846   4.701
        Known (#3)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 490-iteration DNEB run for minima 1_S and 3_U using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 490 RMS= 0.1602 Dev= 2.45% S= 65.31 time= 9.51
 Following    3 images are candidates for TS:    2    6   11  
 Converged to TS (number of iterations):         26
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         97
 DNEB run yielded 2 true transition state(s) time=  36.79

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     992 steps. Energy=    -384.0478825       time=       4.00
 Minus side of path:                    1008 steps. Energy=    -384.2150649       time=       3.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0478825  2.5937         -381.4541360  2.7609         -384.2150649   8.957   8.055  27.164   5.338
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     936 steps. Energy=    -391.4640182       time=       4.13
 Minus side of path:                     932 steps. Energy=    -391.1774166       time=       2.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.4640182  1.0564         -390.4075769 0.76984         -391.1774166   3.829   3.461  25.188   5.757
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 13 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     65854.    
 decide> The unconnected minima in the chain and their distances are:
     2       12.58     5     6       39.93    11    11        6.00     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.4033 Dev= 2.80% S= 13.42 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=   9.77

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1014 steps. Energy=    -395.7895591       time=       2.98
 Minus side of path:                     917 steps. Energy=    -398.1629188       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.7895591  4.3310         -391.4585462  6.7044         -398.1629188  13.724  11.419  11.598  12.502
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 6_U and 11_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 385 RMS= 0.2501 Dev= 2.65% S= 47.53 time= 5.99
 Following    2 images are candidates for TS:    2    8  
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):        242
 DNEB run yielded 2 true transition state(s) time=  72.73

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1105 steps. Energy=    -394.7184117       time=       4.20
 Minus side of path:                     918 steps. Energy=    -393.5092366       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7184117  3.8449         -390.8735046  2.6357         -393.5092366  19.350  16.651  14.249  10.176
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1060 steps. Energy=    -389.8953903       time=       3.56
 Minus side of path:                     939 steps. Energy=    -386.4535933       time=       2.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.8953903  3.5930         -386.3023531 0.15124         -386.4535933  28.251  27.283   2.448  59.244
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7858 Dev= 0.46% S= 6.12 time= 0.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   4.51

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     990 steps. Energy=    -384.2150649       time=       3.63
 Minus side of path:                     982 steps. Energy=    -382.5778709       time=       3.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.2150649  1.8856         -382.3295078 0.24836         -382.5778709   6.121   6.001   2.832  51.206
        Known (#11)                                             Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 19 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      5 missing connections, weight=     35314.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.29    14    15       10.04     5     6       15.47    16    17       14.05    18    19       30.29    11 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1350 Dev= 0.48% S= 3.40 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.63

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     948 steps. Energy=    -395.3153228       time=       3.56
 Minus side of path:                     862 steps. Energy=    -395.7895591       time=       2.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.3153228 0.55238         -394.7629452  1.0266         -395.7895591   4.282   3.739   8.625  16.811
        *NEW* (Placed in 20)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9431 Dev= 0.39% S= 10.76 time= 0.49
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   7.97
 isnewts> transition state is the same as number        7 energy=     -391.4585461974
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1016 steps. Energy=    -395.7895591       time=       2.70
 Minus side of path:                     887 steps. Energy=    -398.1629188       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.7895591  4.3310         -391.4585462  6.7044         -398.1629188  13.724  11.420  11.582  12.519
        Known (#14)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 6_U and 16_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.2032 Dev= 1.19% S= 15.94 time= 0.80
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.93

 tryconnect> 140-iteration DNEB run for minima 17_U and 18_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1778 Dev= 1.27% S= 15.25 time= 0.83
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=  10.80

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1065 steps. Energy=    -400.1872754       time=       3.61
 Minus side of path:                     927 steps. Energy=    -392.3841699       time=       3.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -400.1872754  8.4491         -391.7381978 0.64597         -392.3841699  34.596  30.341  12.972  11.178
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 11_S and 19_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0785 Dev= 1.55% S= 32.23 time= 4.01
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         65
 Converged to TS (number of iterations):         61
 DNEB run yielded 2 true transition state(s) time=  15.01

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     952 steps. Energy=    -384.2150649       time=       2.56
 Minus side of path:                    1107 steps. Energy=    -387.1007130       time=       4.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.2150649 0.13541         -384.0796571  3.0211         -387.1007130  26.330  23.994   2.093  69.273
        Known (#11)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1200 steps. Energy=    -392.3841699       time=       6.14
 Minus side of path:                     907 steps. Energy=    -387.1007130       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.3841699  5.3113         -387.0728955 0.27818E-01     -387.1007130  29.475  28.859   3.087  46.968
        Known (#22)                                             Known (#23)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 23 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     11598.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.01    20    15       10.04     5     6       15.91     7     8       17.67    21 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0329 Dev= 0.04% S= 3.02 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.85

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     902 steps. Energy=    -395.3153228       time=       2.44
 Minus side of path:                     915 steps. Energy=    -395.2600773       time=       3.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.3153228 0.67311E-01     -395.2480122 0.12065E-01     -395.2600773   3.092   3.014   2.300  63.041
        Known (#20)                                             Known (#2)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 5_U and 15_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 805 RMS= 0.1578 Dev= 4.92% S= 12.78 time= 27.34
 Following    2 images are candidates for TS:   12   18  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   8.96
 isnewts> transition state is the same as number        7 energy=     -391.4585461973
 tryconnect> Will not repeat search for TS      2 same as TS      7

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     951 steps. Energy=    -388.6808123       time=       3.15
 Minus side of path:                     990 steps. Energy=    -395.7895591       time=       3.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6808123 0.68018         -388.0006347  7.7889         -395.7895591  11.372   9.716   8.884  16.321
        *NEW* (Placed in 24)                                    Known (#14)
 Unconnected minimum 24 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 6_U and 7_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0555 Dev= 0.28% S= 16.01 time= 0.83
 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=   5.58

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     942 steps. Energy=    -393.7477730       time=       2.72
 Minus side of path:                    1178 steps. Energy=    -396.1732112       time=       4.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7477730 0.17532E-01     -393.7302415  2.4430         -396.1732112  13.235  13.019   7.861  18.446
        Known (#7)                                              *NEW* (Placed in 25)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 8_U and 21_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 1.1233 Dev= 1.53% S= 20.42 time= 1.29
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):        115
 DNEB run yielded 2 true transition state(s) time=  14.39

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     949 steps. Energy=    -391.9144690       time=       2.71
 Minus side of path:                    1190 steps. Energy=    -396.1732112       time=       5.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9144690  1.0881         -390.8263343  5.3469         -396.1732112  13.095  11.591   6.812  21.287
        *NEW* (Placed in 26)                                    Known (#25)
 Connection established between members of the U set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     842 steps. Energy=    -398.9173287       time=       2.39
 Minus side of path:                     858 steps. Energy=    -396.1732112       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.9173287  4.0134         -394.9039656  1.2692         -396.1732112  13.159  11.220  14.307  10.135
        *NEW* (Placed in 27)                                    Known (#25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 27 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      4 missing connections, weight=     6787.2    
 decide> The unconnected minima in the chain and their distances are:
    20       13.68     5     6       15.73     3     4        5.96     8    27        5.03    21 
 

 tryconnect> 140-iteration DNEB run for minima 5_U and 20_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.3320 Dev= 2.63% S= 14.52 time= 0.87
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        166
 DNEB run yielded 1 true transition state(s) time=  13.62

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1013 steps. Energy=    -390.2687777       time=       3.44
 Minus side of path:                     944 steps. Energy=    -390.1614880       time=       3.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2687777  1.0292         -389.2395707 0.92192         -390.1614880  19.579  18.401   2.578  56.248
        Known (#5)                                              *NEW* (Placed in 28)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 3_U and 6_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.6900 Dev= 1.90% S= 18.22 time= 0.80
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         60
 DNEB run yielded 2 true transition state(s) time=   9.82
 isnewts> transition state is the same as number        4 energy=     -388.9069940871
 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:                     933 steps. Energy=    -389.4496752       time=       3.69
 Minus side of path:                     959 steps. Energy=    -392.6583217       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4496752 0.54268         -388.9069941  3.7513         -392.6583217   8.739   7.733  30.736   4.718
        Known (#3)                                              Known (#9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1242 steps. Energy=    -396.1732112       time=       3.95
 Minus side of path:                     844 steps. Energy=    -391.2450085       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.1732112  4.9287         -391.2445152 0.49333E-03     -391.2450085  26.222  26.027   3.608  40.185
        Known (#25)                                             Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.9416 Dev= 6.31% S= 6.37 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.21

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     926 steps. Energy=    -391.8777456       time=       2.50
 Minus side of path:                    1099 steps. Energy=    -394.2938886       time=       4.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8777456 0.18761E-01     -391.8589843  2.4349         -394.2938886  13.007  12.788   7.800  18.590
        Known (#4)                                              *NEW* (Placed in 29)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 21_S and 27_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.9682 Dev= 2.30% S= 6.13 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   5.93

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     872 steps. Energy=    -398.9173287       time=       2.24
 Minus side of path:                     876 steps. Energy=    -398.9797987       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.9173287 0.18969         -398.7276344 0.25216         -398.9797987   3.936   3.768   2.818  51.459
        Known (#27)                                             *NEW* (Placed in 30)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 30 minima and 25 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     2261.0    
 decide> The unconnected minima in the chain and their distances are:
    24       12.61    28    27        5.03    21 
 

 tryconnect> 105-iteration DNEB run for minima 24_F and 28_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1497 Dev= 0.17% S= 12.79 time= 0.48
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   4.83

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     945 steps. Energy=    -388.6808123       time=       3.30
 Minus side of path:                    1018 steps. Energy=    -390.2687777       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6808123 0.72802         -387.9527936  2.3160         -390.2687777  15.685  15.060   4.745  30.558
        Known (#24)                                             Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 21_S and 27_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 385 RMS= 0.0349 Dev= 4.22% S= 7.83 time= 6.28
 Following    1 images are candidates for TS:    7  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 30 minima and 26 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     359.65    
 decide> The unconnected minima in the chain and their distances are:
    30        7.11    21 
 

 tryconnect> 70-iteration DNEB run for minima 21_S and 30_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.4600 Dev= 0.92% S= 8.06 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.90
 isnewts> transition state is the same as number       25 energy=     -398.7276343615
 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:                     877 steps. Energy=    -398.9173287       time=       3.14
 Minus side of path:                     878 steps. Energy=    -398.9797987       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.9173287 0.18969         -398.7276344 0.25216         -398.9797987   3.936   3.768   2.818  51.462
        Known (#27)                                             Known (#30)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 30 minima and 27 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     381.36    
 decide> The unconnected minima in the chain and their distances are:
    27        5.03    21 
 

 tryconnect> 735-iteration DNEB run for minima 21_S and 27_F using 21 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.1070028109    
 Double-ended search iterations= 735 RMS= 0.0092 Dev= 4.10% S= 8.61 time= 23.15
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.64

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     828 steps. Energy=    -400.1872754       time=       2.40
 Minus side of path:                     881 steps. Energy=    -398.9173287       time=       2.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -400.1872754  5.9935         -394.1937629  4.7236         -398.9173287   6.320   5.031  21.000   6.905
        Known (#21)                                             Known (#27)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -382.5778709 0.24836        -382.3295078  1.8856        -384.2150649   6.121   6.001   2.832  51.206
  14     -384.2150649 0.13541        -384.0796571  3.0211        -387.1007130  26.330  23.994   2.093  69.273
  15     -387.1007130 0.27818E-01    -387.0728955  5.3113        -392.3841699  29.475  28.859   3.087  46.968
  13     -392.3841699 0.64597        -391.7381978  8.4491        -400.1872754  34.596  30.341  12.972  11.178
  28     -400.1872754  5.9935        -394.1937629  4.7236        -398.9173287   6.320   5.031  21.000   6.905
  20     -398.9173287  4.0134        -394.9039656  1.2692        -396.1732112  13.159  11.220  14.307  10.135
  23     -396.1732112  4.9287        -391.2445152 0.49333E-03    -391.2450085  26.222  26.027   3.608  40.185
   2     -391.2450085  1.6766        -389.5683814 0.70040        -390.2687777  19.965  19.061   5.304  27.339
  26     -390.2687777  2.3160        -387.9527936 0.72802        -388.6808123  15.685  15.060   4.745  30.558
  17     -388.6808123 0.68018        -388.0006347  7.7889        -395.7895591  11.372   9.716   8.884  16.321
  11     -395.7895591  1.0266        -394.7629452 0.55238        -395.3153228   4.282   3.739   8.625  16.811
  16     -395.3153228 0.67311E-01    -395.2480122 0.12065E-01    -395.2600773   3.092   3.014   2.300  63.041

 Number of TS in the path       =     12
 Number of cycles               =      9

 Elapsed time=                               668.82
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            210935 time=         295.88 %= 44.2
 OPTIM> # of energy+gradient+Hessian calls=      2668 time=          14.28 %=  2.1
