
 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 12:47:29 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=    -386.8811822     RMS force=    0.9010287363E-06
 OPTIM> Final energy  =    -383.8347763     RMS force=    0.9097963389E-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=    0.21530E+06
 decide> The unconnected minima in the chain and their distances are:
     2       59.93     1 
 

 tryconnect> 595-iteration DNEB run for minima 1_S and 2_F using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3322.971292    
 Double-ended search iterations= 1202 RMS= 1.4685 Dev= 0.11% S= 61.73 time= 25.09
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        202
 DNEB run yielded 1 true transition state(s) time=  13.95

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1033 steps. Energy=    -383.7366609       time=       2.57
 Minus side of path:                    1104 steps. Energy=    -385.2113885       time=       3.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7366609 0.91399E-01     -383.6452621  1.5661         -385.2113885  31.078  27.866   2.197  66.005
        *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=    0.21281E+06
 decide> The unconnected minima in the chain and their distances are:
     2        1.04     3     3       59.70     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.0594 Dev= 1.07% S= 1.05 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.96

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     992 steps. Energy=    -383.8347763       time=       2.75
 Minus side of path:                    1005 steps. Energy=    -383.7366609       time=       2.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8347763 0.11306         -383.7217202 0.14941E-01     -383.7366609   1.048   1.045  38.530   3.763
        Known (#2)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 595-iteration DNEB run for minima 1_S and 3_F using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3322.971292    
 Double-ended search iterations= 1244 RMS= 1.8956 Dev= 0.09% S= 61.40 time= 26.02
 Following    1 images are candidates for TS:    9  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.30748E+06
 decide> The unconnected minima in the chain and their distances are:
     4       67.50     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 4_F using 20 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9257.673709    
 Double-ended search iterations= 1292 RMS= 2.8041 Dev= 0.43% S= 76.60 time= 32.15
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   9.47

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     962 steps. Energy=    -388.2378183       time=       2.97
 Minus side of path:                    1005 steps. Energy=    -388.2144506       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2378183 0.70900E-01     -388.1669182 0.47532E-01     -388.2144506   1.794   1.736  13.624  10.643
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.15842E+06
 decide> The unconnected minima in the chain and their distances are:
     3       33.02     5     6       49.65     1 
 

 tryconnect> 315-iteration DNEB run for minima 3_F and 5_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 315 RMS= 0.5249 Dev= 0.43% S= 34.42 time= 3.27
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   6.52

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     975 steps. Energy=    -388.7968309       time=       4.02
 Minus side of path:                     975 steps. Energy=    -388.2223297       time=       3.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7968309  1.0103         -387.7865346 0.43580         -388.2223297   3.475   3.040  21.139   6.859
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 490-iteration DNEB run for minima 1_S and 6_U using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1192.755173    
 Double-ended search iterations= 1028 RMS= 2.0778 Dev= 0.11% S= 51.55 time= 18.87
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        207
 DNEB run yielded 1 true transition state(s) time=  24.09

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     989 steps. Energy=    -390.0335000       time=       2.32
 Minus side of path:                     996 steps. Energy=    -390.0620157       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.0335000 0.34904E-01     -389.9985961 0.63420E-01     -390.0620157   5.616   5.099   4.595  31.554
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=    0.14961E+06
 decide> The unconnected minima in the chain and their distances are:
     3       32.46     7     8        1.43     5     6       47.47     9     9       20.34     1 
 

 tryconnect> 315-iteration DNEB run for minima 3_F and 7_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 334 RMS= 3.4093 Dev= 2.28% S= 33.60 time= 3.57
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  11.31

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1059 steps. Energy=    -385.3045545       time=       3.55
 Minus side of path:                    1038 steps. Energy=    -385.8015074       time=       4.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3045545  1.0132         -384.2913574  1.5101         -385.8015074  36.076  33.503   3.556  40.771
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0116 Dev= 0.14% S= 1.43 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   3.31

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1000 steps. Energy=    -388.2378183       time=       2.36
 Minus side of path:                     967 steps. Energy=    -388.2223297       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2378183 0.27195E-01     -388.2106237 0.11706E-01     -388.2223297   1.433   1.430   2.490  58.241
        Known (#5)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 490-iteration DNEB run for minima 6_U and 9_U using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1192.755173    
 Double-ended search iterations= 1402 RMS= 1.6903 Dev= 0.18% S= 51.38 time= 24.40
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=  15.35

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     977 steps. Energy=    -389.2565714       time=       3.86
 Minus side of path:                     968 steps. Energy=    -389.1582480       time=       3.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2565714 0.13390         -389.1226751 0.35573E-01     -389.1582480   2.534   2.504   2.786  52.049
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 9_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 210 RMS= 1.8438 Dev= 0.85% S= 21.84 time= 1.65
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.65

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     973 steps. Energy=    -390.0358014       time=       3.10
 Minus side of path:                    1011 steps. Energy=    -390.7566045       time=       3.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.0358014 0.24698         -389.7888178 0.96779         -390.7566045   3.444   3.258  14.327  10.121
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      4 missing connections, weight=     97139.    
 decide> The unconnected minima in the chain and their distances are:
     4        1.03    11    12       17.35     7     6       44.58    13    14       14.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0190 Dev= 0.81% S= 1.04 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.57

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     961 steps. Energy=    -385.2113885       time=       2.75
 Minus side of path:                     982 steps. Energy=    -385.3045545       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2113885 0.16977E-01     -385.1944118 0.11014         -385.3045545   1.036   1.033  39.538   3.667
        Known (#4)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 7_U and 12_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 516 RMS= 17.4541 Dev= 0.43% S= 18.99 time= 3.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.95

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     970 steps. Energy=    -385.8539327       time=       3.35
 Minus side of path:                     954 steps. Energy=    -385.7609620       time=       3.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8539327 0.11001         -385.7439272 0.17035E-01     -385.7609620   1.032   1.029  39.565   3.665
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 455-iteration DNEB run for minima 6_U and 13_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 1131 RMS= 1.6309 Dev= 0.11% S= 46.57 time= 18.48
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        148
 DNEB run yielded 1 true transition state(s) time=  21.06

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1651 steps. Energy=    -393.2966902       time=       6.85
 Minus side of path:                    1308 steps. Energy=    -390.0335000       time=       3.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2966902  7.2982         -385.9984958  4.0350         -390.0335000  73.982  58.317   1.941  74.689
        *NEW* (Placed in 19)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 14_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.3077 Dev= 0.43% S= 16.12 time= 0.72
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.62

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     979 steps. Energy=    -391.1500428       time=       2.34
 Minus side of path:                     966 steps. Energy=    -390.2148578       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1500428  1.1853         -389.9647922 0.25007         -390.2148578   3.475   3.165  21.328   6.798
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 21 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      5 missing connections, weight=     80327.    
 decide> The unconnected minima in the chain and their distances are:
    12        1.56    17    18       42.30    19     9       12.29    14    14        9.78    20    20       12.26     1 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 2.1196 Dev= 18.72% S= 1.64 time= 0.17
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.20

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     919 steps. Energy=    -385.8539327       time=       2.12
 Minus side of path:                     970 steps. Energy=    -386.1359640       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8539327 0.99789E-02     -385.8439537 0.29201         -386.1359640   7.752   7.669   1.860  77.947
        Known (#17)                                             *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 420-iteration DNEB run for minima 18_U and 19_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      602.4224138    
 Double-ended search iterations= 428 RMS= 95.5820 Dev= 27.61% S= 89.18 time= 6.55
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):        126
 Converged to TS (number of iterations):         84
 DNEB run yielded 2 true transition state(s) time=  18.05

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1395 steps. Energy=    -388.2447757       time=       4.47
 Minus side of path:                    1010 steps. Energy=    -385.9410015       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2447757  6.6337         -381.6110260  4.3300         -385.9410015  27.678  24.327   1.847  78.519
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     916 steps. Energy=    -395.5020171       time=       2.04
 Minus side of path:                     923 steps. Energy=    -395.0252344       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.5020171 0.90082         -394.6011922 0.42404         -395.0252344   3.361   3.145  19.598   7.399
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 9_U and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.1812 Dev= 0.81% S= 12.35 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.24

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     989 steps. Energy=    -389.1582480       time=       2.27
 Minus side of path:                     976 steps. Energy=    -389.1930198       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1582480 0.85620E-02     -389.1496860 0.43334E-01     -389.1930198   1.872   1.865   2.238  64.789
        Known (#14)                                             *NEW* (Placed in 27)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 14_U and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.3351 Dev= 1.20% S= 9.83 time= 0.18
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  26.20

 tryconnect> 105-iteration DNEB run for minima 1_S and 20_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.7962 Dev= 1.88% S= 13.71 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     985 steps. Energy=    -391.1500428       time=       2.58
 Minus side of path:                     977 steps. Energy=    -386.8811822       time=       3.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1500428  5.6590         -385.4910583  1.3901         -386.8811822  15.830  12.272  13.811  10.499
        Known (#20)                                             Known (#1)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 27 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      4 missing connections, weight=     60522.    
 decide> The unconnected minima in the chain and their distances are:
    12        1.56    17    22       38.60    19     9       12.59    13    27        9.98    20 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 17_U using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.0202 Dev= 0.52% S= 1.57 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.80

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     974 steps. Energy=    -385.8015074       time=       3.23
 Minus side of path:                     977 steps. Energy=    -385.8539327       time=       3.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8015074 0.28327E-01     -385.7731806 0.80752E-01     -385.8539327   1.597   1.563   9.338  15.528
        Known (#12)                                             Known (#17)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 19_U and 22_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 529 RMS= 5.8387 Dev= 0.89% S= 41.37 time= 7.61
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        217
 DNEB run yielded 1 true transition state(s) time=  18.86

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1105 steps. Energy=    -390.9728953       time=       2.84
 Minus side of path:                    1044 steps. Energy=    -387.2430536       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9728953  3.9111         -387.0618433 0.18121         -387.2430536  23.029  10.668   3.876  37.410
        *NEW* (Placed in 28)                                    *NEW* (Placed in 29)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 9_U and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.2184 Dev= 0.38% S= 12.66 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.23

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     896 steps. Energy=    -389.1978439       time=       1.91
 Minus side of path:                    1011 steps. Energy=    -390.0335000       time=       2.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1978439 0.59579E-02     -389.1918860 0.84161         -390.0335000   9.664   9.532   3.270  44.343
        *NEW* (Placed in 30)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 20_S and 27_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 70 RMS= 1.0409 Dev= 4.55% S= 10.04 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.71
 isnewts> transition state is the same as number       13 energy=     -389.9647921560
 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:                    1004 steps. Energy=    -391.1500428       time=       3.30
 Minus side of path:                     975 steps. Energy=    -390.2148578       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1500428  1.1853         -389.9647922 0.25007         -390.2148578   3.475   3.165  21.329   6.798
        Known (#20)                                             Known (#21)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 30 minima and 22 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      5 missing connections, weight=     52486.    
 decide> The unconnected minima in the chain and their distances are:
    22        2.09    24    24       35.91    29    28       17.14    19    30        3.36    13    14       10.33    21 
 

 tryconnect> 70-iteration DNEB run for minima 22_F and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0261 Dev= 0.49% S= 2.10 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.95

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     964 steps. Energy=    -386.1359640       time=       2.60
 Minus side of path:                     937 steps. Energy=    -386.0428711       time=       2.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1359640 0.11012         -386.0258413 0.17030E-01     -386.0428711   1.039   1.036  40.239   3.603
        Known (#22)                                             *NEW* (Placed in 31)
 Unconnected minimum 31 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 24_U and 29_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      52.53347969    
 Double-ended search iterations= 354 RMS= 2.3334 Dev= 0.36% S= 39.61 time= 4.37
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.06

 tryconnect> 175-iteration DNEB run for minima 19_U and 28_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 175 RMS= 1.4579 Dev= 2.01% S= 17.86 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   8.88

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1188 steps. Energy=    -395.0252344       time=       3.90
 Minus side of path:                     929 steps. Energy=    -390.2462094       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0252344  4.9416         -390.0835892 0.16262         -390.2462094  25.789  24.363   3.301  43.928
        Known (#26)                                             *NEW* (Placed in 32)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_U and 30_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0244 Dev= 0.24% S= 3.36 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.82

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     931 steps. Energy=    -389.2565714       time=       2.11
 Minus side of path:                     939 steps. Energy=    -389.1978439       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2565714 0.97720E-01     -389.1588513 0.38993E-01     -389.1978439   3.367   3.355   2.023  71.692
        Known (#13)                                             Known (#30)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 14_U and 21_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.2604 Dev= 0.74% S= 10.35 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.40

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     982 steps. Energy=    -389.1582480       time=       2.42
 Minus side of path:                     986 steps. Energy=    -390.2148578       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1582480 0.26576E-01     -389.1316723  1.0832         -390.2148578  11.129  10.330   3.817  37.988
        Known (#14)                                             Known (#21)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 32 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      3 missing connections, weight=     51062.    
 decide> The unconnected minima in the chain and their distances are:
    31       35.69    29    29       12.45    32    25       15.43    19 
 

 tryconnect> 350-iteration DNEB run for minima 29_U and 31_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 353 RMS= 1.3062 Dev= 0.62% S= 39.62 time= 4.24
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=  13.87

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1014 steps. Energy=    -382.4269940       time=       3.19
 Minus side of path:                     947 steps. Energy=    -387.4318503       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.4269940  1.1145         -381.3124601  6.1194         -387.4318503  12.114   8.292   2.783  52.093
        *NEW* (Placed in 33)                                    *NEW* (Placed in 34)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 29_U and 32_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 5.5186 Dev= 11.52% S= 14.92 time= 0.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.70

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1020 steps. Energy=    -390.9728953       time=       3.41
 Minus side of path:                     988 steps. Energy=    -387.2430536       time=       3.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9728953  3.8807         -387.0921655 0.15089         -387.2430536  12.001  10.657   3.800  38.156
        Known (#28)                                             Known (#29)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 19_S and 25_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 140 RMS= 1.5542 Dev= 1.50% S= 15.49 time= 0.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.67
 isnewts> transition state is the same as number       16 energy=     -394.6011921719
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     942 steps. Energy=    -395.0252344       time=       2.32
 Minus side of path:                     937 steps. Energy=    -395.5020171       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0252344 0.42404         -394.6011922 0.90082         -395.5020171   3.361   3.145  19.597   7.399
        Known (#26)                                             Known (#25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 34 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     50880.    
 decide> The unconnected minima in the chain and their distances are:
    31       35.37    34    34       18.79    19 
 

 tryconnect> 350-iteration DNEB run for minima 31_F and 34_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 350 RMS= 1.8384 Dev= 0.71% S= 38.79 time= 4.21
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.48

 tryconnect> 175-iteration DNEB run for minima 19_S and 34_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 175 RMS= 1.7972 Dev= 0.53% S= 19.83 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   8.26

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     857 steps. Energy=    -395.0102763       time=       1.94
 Minus side of path:                     865 steps. Energy=    -395.0252344       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0102763 0.40619E-01     -394.9696571 0.55577E-01     -395.0252344   0.756   0.741  18.967   7.645
        *NEW* (Placed in 35)                                    Known (#26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 35 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      3 missing connections, weight=     51809.    
 decide> The unconnected minima in the chain and their distances are:
    22       35.59    34    34        4.86    29    29       18.77    19 
 

 tryconnect> 350-iteration DNEB run for minima 22_F and 34_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 476 RMS= 1.3164 Dev= 0.55% S= 38.97 time= 5.79
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        216
 DNEB run yielded 1 true transition state(s) time=  18.43

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     906 steps. Energy=    -382.4269940       time=       2.71
 Minus side of path:                     993 steps. Energy=    -383.6488981       time=       3.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.4269940 0.50904E-01     -382.3760897  1.2728         -383.6488981  20.333  20.184   2.409  60.181
        Known (#33)                                             *NEW* (Placed in 36)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 29_U and 34_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 3.2597 Dev= 47.90% S= 5.06 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   7.15

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     985 steps. Energy=    -387.2430536       time=       2.37
 Minus side of path:                     939 steps. Energy=    -387.4727561       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2430536 0.52716         -386.7158977 0.75686         -387.4727561   4.856   4.740   7.624  19.018
        Known (#29)                                             *NEW* (Placed in 37)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 19_S and 29_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 427 RMS= 11.9467 Dev= 7.75% S= 19.29 time= 2.82
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   6.77
 isnewts> transition state is the same as number       24 energy=     -390.0835892172
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 33 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1158 steps. Energy=    -395.0252344       time=       3.25
 Minus side of path:                     915 steps. Energy=    -390.2462094       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0252344  4.9416         -390.0835892 0.16262         -390.2462094  25.791  24.366   3.296  43.994
        Known (#26)                                             Known (#32)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 37 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     51600.    
 decide> The unconnected minima in the chain and their distances are:
    31       35.54    37    37       18.87    19 
 

 tryconnect> 350-iteration DNEB run for minima 31_F and 37_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      70.39988712    
 Double-ended search iterations= 350 RMS= 1.2292 Dev= 0.76% S= 38.68 time= 4.19
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=  10.43

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1024 steps. Energy=    -382.4184427       time=       3.48
 Minus side of path:                     963 steps. Energy=    -387.4727561       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.4184427  1.0508         -381.3676853  6.1051         -387.4727561  11.794   8.032   2.801  51.759
        *NEW* (Placed in 38)                                    Known (#37)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 19_S and 37_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      30.71523756    
 Double-ended search iterations= 175 RMS= 0.6909 Dev= 2.79% S= 19.76 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   8.33
 isnewts> transition state is the same as number       16 energy=     -394.6011921721
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 38 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      5 missing connections, weight=     52498.    
 decide> The unconnected minima in the chain and their distances are:
    31        1.73    24    24       35.60    34    34        0.79    37    28       14.30    32    26       16.45    19 
 

 tryconnect> 70-iteration DNEB run for minima 24_U and 31_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.0264 Dev= 0.58% S= 1.73 time= 0.17
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   5.28

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     948 steps. Energy=    -385.9410015       time=       3.04
 Minus side of path:                     957 steps. Energy=    -386.0428711       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9410015 0.28284E-02     -385.9381731 0.10470         -386.0428711   1.755   1.731   2.584  56.118
        Known (#24)                                             Known (#31)
 Unconnected minimum 24 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 24_F and 34_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      70.39988712    
 Double-ended search iterations= 350 RMS= 2.4894 Dev= 0.59% S= 39.19 time= 4.29
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=  11.23

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                    1004 steps. Energy=    -382.0965554       time=       4.10
 Minus side of path:                     982 steps. Energy=    -387.4318503       time=       3.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0965554 0.79178         -381.3047718  6.1271         -387.4318503  11.720  11.099   3.066  47.300
        *NEW* (Placed in 39)                                    Known (#34)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 34_U and 37_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0260 Dev= 0.90% S= 0.80 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.74

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     895 steps. Energy=    -387.4727561       time=       1.93
 Minus side of path:                     879 steps. Energy=    -387.4318503       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4727561 0.75797E-01     -387.3969591 0.34891E-01     -387.4318503   0.796   0.792  32.370   4.479
        Known (#37)                                             Known (#34)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 28_U and 32_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 140 RMS= 0.1440 Dev= 0.17% S= 14.39 time= 0.73
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   5.17

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     901 steps. Energy=    -390.3921998       time=       2.12
 Minus side of path:                    1004 steps. Energy=    -390.9728953       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3921998 0.17101E-01     -390.3750985 0.59780         -390.9728953  15.284  14.627   2.574  56.324
        *NEW* (Placed in 40)                                    Known (#28)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 19_S and 26_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 4.1621 Dev= 31.78% S= 21.64 time= 0.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.65

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     976 steps. Energy=    -395.0252344       time=       2.46
 Minus side of path:                     906 steps. Energy=    -393.2966902       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0252344  1.7744         -393.2508436 0.45847E-01     -393.2966902  17.028  16.452   1.853  78.267
        Known (#26)                                             Known (#19)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 40 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      2 missing connections, weight=     45753.    
 decide> The unconnected minima in the chain and their distances are:
    24       35.77    37    40        1.00    32 
 

 tryconnect> 350-iteration DNEB run for minima 24_F and 37_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      126.4280826    
 Double-ended search iterations= 401 RMS= 2.6423 Dev= 0.54% S= 38.94 time= 4.77
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.84

 tryconnect> 70-iteration DNEB run for minima 32_S and 40_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0272 Dev= 0.31% S= 1.01 time= 0.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   7.79

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     937 steps. Energy=    -389.3063901       time=       2.73
 Minus side of path:                    1068 steps. Energy=    -390.3921998       time=       3.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.3063901 0.12846E-01     -389.2935440  1.0987         -390.3921998  24.576  24.272   3.792  38.235
        *NEW* (Placed in 41)                                    Known (#40)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 41 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      2 missing connections, weight=     45793.    
 decide> The unconnected minima in the chain and their distances are:
    22       35.78    37    40        1.00    32 
 

 tryconnect> 350-iteration DNEB run for minima 22_F and 37_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      114.6739979    
 Double-ended search iterations= 412 RMS= 1.8065 Dev= 0.43% S= 38.97 time= 4.94
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        152
 DNEB run yielded 1 true transition state(s) time=  20.75

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                     926 steps. Energy=    -383.6488981       time=       2.51
 Minus side of path:                     942 steps. Energy=    -383.6163856       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.6488981 0.64887E-01     -383.5840113 0.32374E-01     -383.6163856   1.356   1.353  12.281  11.807
        Known (#36)                                             *NEW* (Placed in 42)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 32_S and 40_U using 2 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0570 Dev= 0.94% S= 1.01 time= 0.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   7.52
 isnewts> transition state is the same as number       40 energy=     -389.2935440280
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 42 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     923 steps. Energy=    -389.3063901       time=       2.18
 Minus side of path:                    1011 steps. Energy=    -390.3921998       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.3063901 0.12846E-01     -389.2935440  1.0987         -390.3921998  24.575  24.272   3.799  38.168
        Known (#41)                                             Known (#40)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 42 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      2 missing connections, weight=     46425.    
 decide> The unconnected minima in the chain and their distances are:
    22       35.94    29    40        1.00    32 
 

 tryconnect> 350-iteration DNEB run for minima 22_F and 29_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      43.21942375    
 Double-ended search iterations= 350 RMS= 0.9405 Dev= 0.75% S= 39.35 time= 4.23
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   8.35

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                    1010 steps. Energy=    -383.5760152       time=       2.35
 Minus side of path:                    1296 steps. Energy=    -387.0728543       time=       3.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.5760152 0.71796         -382.8580549  4.2148         -387.0728543  19.422  17.623   4.417  32.827
        *NEW* (Placed in 43)                                    *NEW* (Placed in 44)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 32_S and 40_U using 4 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.0329 Dev= 3.52% S= 1.02 time= 0.74
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.46

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     913 steps. Energy=    -390.3921998       time=       2.02
 Minus side of path:                     817 steps. Energy=    -390.2462094       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3921998 0.14633         -390.2458665 0.34289E-03     -390.2462094   0.999   0.998   7.174  20.213
        Known (#40)                                             Known (#32)
 Unconnected minimum 40 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 44 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     23 steps with      1 missing connections, weight=     47123.    
 decide> The unconnected minima in the chain and their distances are:
    31       36.12    39 
 

 tryconnect> 350-iteration DNEB run for minima 31_F and 39_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 491 RMS= 2.9745 Dev= 0.56% S= 38.97 time= 5.87
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   7.32
 isnewts> transition state is the same as number       36 energy=     -381.3047718294
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 45 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     998 steps. Energy=    -382.0965554       time=       2.34
 Minus side of path:                    1003 steps. Energy=    -387.4318503       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0965554 0.79178         -381.3047718  6.1271         -387.4318503  11.720  11.099   3.067  47.283
        Known (#39)                                             Known (#34)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 44 minima and 45 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      1 missing connections, weight=     47710.    
 decide> The unconnected minima in the chain and their distances are:
    22       36.27    39 
 

 tryconnect> 350-iteration DNEB run for minima 22_F and 39_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 530 RMS= 1.8112 Dev= 0.90% S= 39.06 time= 6.34
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.56

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                    1019 steps. Energy=    -386.0428711       time=       2.33
 Minus side of path:                    1000 steps. Energy=    -383.1832674       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0428711  5.9665         -380.0763693  3.1069         -383.1832674  13.366  10.961   2.073  69.938
        Known (#31)                                             *NEW* (Placed in 45)
 Unconnected minimum 45 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 45 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     23 steps with      1 missing connections, weight=     48924.    
 decide> The unconnected minima in the chain and their distances are:
    31       36.57    33 
 

 tryconnect> 350-iteration DNEB run for minima 31_F and 33_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 350 RMS= 39.0098 Dev= 20.07% S= 59.20 time= 4.21
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.99

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                    1318 steps. Energy=    -386.4917997       time=       4.46
 Minus side of path:                    1172 steps. Energy=    -385.8015074       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4917997  7.3354         -379.1563812  6.6451         -385.8015074  48.017  26.213   2.186  66.329
        *NEW* (Placed in 46)                                    Known (#12)
 Unconnected minimum 46 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 46 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      1 missing connections, weight=     48925.    
 decide> The unconnected minima in the chain and their distances are:
    24       36.57    39 
 

 tryconnect> 350-iteration DNEB run for minima 24_F and 39_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 562 RMS= 1.6375 Dev= 0.30% S= 39.32 time= 6.94
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        191
 DNEB run yielded 1 true transition state(s) time=  17.99

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                     986 steps. Energy=    -382.0489303       time=       2.26
 Minus side of path:                     923 steps. Energy=    -381.8506063       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0489303 0.20049         -381.8484421 0.21642E-02     -381.8506063   6.045   5.976   3.040  47.691
        *NEW* (Placed in 47)                                    *NEW* (Placed in 48)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 48 minima and 48 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     25 steps with      2 missing connections, weight=     46617.    
 decide> The unconnected minima in the chain and their distances are:
    31       35.99    48    47        1.46    39 
 

 tryconnect> 350-iteration DNEB run for minima 31_F and 48_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 468 RMS= 4.1163 Dev= 1.00% S= 38.64 time= 5.69
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=  10.13
 isnewts> transition state is the same as number       36 energy=     -381.3047718294
 tryconnect> Will not repeat search for TS      1 same as TS     36

 tryconnect> 70-iteration DNEB run for minima 39_S and 47_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0256 Dev= 0.26% S= 1.46 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.44

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                     944 steps. Energy=    -382.0965554       time=       2.07
 Minus side of path:                     966 steps. Energy=    -382.0489303       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0965554 0.81932E-01     -382.0146234 0.34307E-01     -382.0489303   1.463   1.459  29.000   5.000
        Known (#39)                                             Known (#47)
 Unconnected minimum 47 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 48 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      1 missing connections, weight=     47219.    
 decide> The unconnected minima in the chain and their distances are:
    22       36.14    48 
 

 tryconnect> 350-iteration DNEB run for minima 22_F and 48_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 612 RMS= 3.7580 Dev= 0.78% S= 38.96 time= 7.35
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  10.98

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                    1014 steps. Energy=    -379.3393989       time=       2.53
 Minus side of path:                    1840 steps. Energy=    -386.4917997       time=      11.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.3393989 0.73455E-01     -379.2659442  7.2259         -386.4917997  49.567  35.626   2.657  54.569
        *NEW* (Placed in 49)                                    Known (#46)
 Unconnected minimum 49 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 49 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      1 missing connections, weight=     11838.    
 decide> The unconnected minima in the chain and their distances are:
    49       22.79    48 
 

 tryconnect> 210-iteration DNEB run for minima 48_S and 49_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 210 RMS= 0.0849 Dev= 0.45% S= 22.89 time= 1.56
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   7.37

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                    1155 steps. Energy=    -382.0965554       time=       3.63
 Minus side of path:                    1012 steps. Energy=    -379.3393989       time=       3.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0965554  2.7617         -379.3348453 0.45536E-02     -379.3393989  24.422  24.319   2.062  70.316
        Known (#39)                                             Known (#49)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  18     -386.8811822  1.3901        -385.4910583  5.6590        -391.1500428  15.830  12.272  13.811  10.499
  13     -391.1500428  1.1853        -389.9647922 0.25007        -390.2148578   3.475   3.165  21.328   6.798
  26     -390.2148578  1.0832        -389.1316723 0.26576E-01    -389.1582480  11.129  10.330   3.817  37.988
   8     -389.1582480 0.35573E-01    -389.1226751 0.13390        -389.2565714   2.534   2.504   2.786  52.049
  25     -389.2565714 0.97720E-01    -389.1588513 0.38993E-01    -389.1978439   3.367   3.355   2.023  71.692
  21     -389.1978439 0.59579E-02    -389.1918860 0.84161        -390.0335000   9.664   9.532   3.270  44.343
  12     -390.0335000  4.0350        -385.9984958  7.2982        -393.2966902  73.982  58.317   1.941  74.689
  39     -393.2966902 0.45847E-01    -393.2508436  1.7744        -395.0252344  17.028  16.452   1.853  78.267
  24     -395.0252344  4.9416        -390.0835892 0.16262        -390.2462094  25.789  24.363   3.301  43.928
  44     -390.2462094 0.34289E-03    -390.2458665 0.14633        -390.3921998   0.999   0.998   7.174  20.213
  38     -390.3921998 0.17101E-01    -390.3750985 0.59780        -390.9728953  15.284  14.627   2.574  56.324
  20     -390.9728953  3.9111        -387.0618433 0.18121        -387.2430536  23.029  10.668   3.876  37.410
  32     -387.2430536 0.52716        -386.7158977 0.75686        -387.4727561   4.856   4.740   7.624  19.018
  37     -387.4727561 0.75797E-01    -387.3969591 0.34891E-01    -387.4318503   0.796   0.792  32.370   4.479
  36     -387.4318503  6.1271        -381.3047718 0.79178        -382.0965554  11.720  11.099   3.066  47.300
  51     -382.0965554  2.7617        -379.3348453 0.45536E-02    -379.3393989  24.422  24.319   2.062  70.316
  50     -379.3393989 0.73455E-01    -379.2659442  7.2259        -386.4917997  49.567  35.626   2.657  54.569
  47     -386.4917997  7.3354        -379.1563812  6.6451        -385.8015074  48.017  26.213   2.186  66.329
   6     -385.8015074  1.5101        -384.2913574  1.0132        -385.3045545  36.076  33.503   3.556  40.771
  10     -385.3045545 0.11014        -385.1944118 0.16977E-01    -385.2113885   1.036   1.033  39.538   3.667
   1     -385.2113885  1.5661        -383.6452621 0.91399E-01    -383.7366609  31.078  27.866   2.197  66.005
   2     -383.7366609 0.14941E-01    -383.7217202 0.11306        -383.8347763   1.048   1.045  38.530   3.763

 Number of TS in the path       =     22
 Number of cycles               =     24

 Elapsed time=                              1112.32
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            387880 time=         468.59 %= 42.1
 OPTIM> # of energy+gradient+Hessian calls=      5280 time=          24.01 %=  2.2
