
 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)@comp27.ch.
                 Created on  5/28/12 at 12:36:28 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=    -392.0964927     RMS force=    0.9815533048E-06
 OPTIM> Final energy  =    -389.4449695     RMS force=    0.9440446519E-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=     91888.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.13     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 455 RMS= 0.3190 Dev= 1.46% S= 58.22 time= 8.10
 Following    2 images are candidates for TS:    5   11  
 Converged to TS (number of iterations):         75
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  36.84

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     939 steps. Energy=    -389.8475067       time=       2.28
 Minus side of path:                    1172 steps. Energy=    -396.1306969       time=       4.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.8475067  1.6841         -388.1634105  7.9673         -396.1306969  33.270  29.713   3.609  40.180
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     42149.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.57     3     4       16.30     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 3_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 350 RMS= 0.1803 Dev= 2.77% S= 42.02 time= 4.82
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):        148
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time=  16.79

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     925 steps. Energy=    -390.5576098       time=       2.48
 Minus side of path:                    1035 steps. Energy=    -389.8896692       time=       3.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5576098  3.8239         -386.7336605  3.1560         -389.8896692  10.939   9.936   5.795  25.022
        *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:                     909 steps. Energy=    -387.2813042       time=       2.74
 Minus side of path:                    1098 steps. Energy=    -386.8804762       time=       3.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2813042  2.4931         -384.7882252  2.0923         -386.8804762  19.545  17.334  14.939   9.706
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2606 Dev= 0.89% S= 17.36 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=  34.41
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      4 missing connections, weight=     17185.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.79     6     5       17.22     7     7       12.91     3     4       16.30     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7395 Dev= 0.69% S= 11.75 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   6.35

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     960 steps. Energy=    -388.5512516       time=       3.67
 Minus side of path:                     913 steps. Energy=    -389.4449695       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5512516  2.4681         -386.0831969  3.3618         -389.4449695   8.910   7.669  23.885   6.071
        *NEW* (Placed in 9)                                     Known (#2)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 5_U and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.4736 Dev= 2.19% S= 21.50 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.06

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     944 steps. Energy=    -382.7279147       time=       2.35
 Minus side of path:                     941 steps. Energy=    -382.7279147       time=       3.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7279147  2.0589         -380.6690120  2.0589         -382.7279147   5.145   3.049  72.329   2.005
        *NEW* (Placed in 10)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5391 Dev= 0.14% S= 13.19 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   6.57

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     895 steps. Energy=    -389.8475067       time=       2.72
 Minus side of path:                    1075 steps. Energy=    -386.8804762       time=       4.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.8475067  3.7100         -386.1374656 0.74301         -386.8804762  16.585  15.620   7.791  18.611
        Known (#3)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0582 Dev= 6.89% S= 23.56 time= 26.68
 Following    3 images are candidates for TS:    3    8   15  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):        149
 DNEB run yielded 3 true transition state(s) time=  20.90

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1228 steps. Energy=    -398.9532773       time=       3.72
 Minus side of path:                     867 steps. Energy=    -392.0964927       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.9532773  6.9079         -392.0453736 0.51119E-01     -392.0964927  22.103  20.934  14.921   9.718
        *NEW* (Placed in 11)                                    Known (#1)
 Unconnected minimum 11 found its way to S set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1087 steps. Energy=    -392.4530246       time=       2.84
 Minus side of path:                     903 steps. Energy=    -394.5348197       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4530246  1.2032         -391.2498152  3.2850         -394.5348197  18.344  16.703   3.698  39.209
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     926 steps. Energy=    -396.1568399       time=       2.29
 Minus side of path:                    1033 steps. Energy=    -396.0777984       time=       2.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.1568399  5.6149         -390.5419058  5.5359         -396.0777984  23.849  14.934   2.330  62.235
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     13077.    
 decide> The unconnected minima in the chain and their distances are:
     9       11.51    10    10       18.48     7     4        9.20    13    13       16.47    11 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3090 Dev= 0.87% S= 12.52 time= 0.43
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.21

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     814 steps. Energy=    -382.7279147       time=       2.33
 Minus side of path:                    1095 steps. Energy=    -386.0721299       time=       4.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7279147 0.12331E-03     -382.7277914  3.3443         -386.0721299   8.377   8.040   5.351  27.099
        Known (#10)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 7_U and 10_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.3416 Dev= 1.72% S= 21.68 time= 1.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.40

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     940 steps. Energy=    -382.7279147       time=       2.21
 Minus side of path:                    1035 steps. Energy=    -388.5623652       time=       2.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7279147  10.331         -372.3965701  16.166         -388.5623652  23.603  17.914   6.035  24.027
        Known (#10)                                             *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9739 Dev= 0.12% S= 9.49 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=   8.93
 isnewts> transition state is the same as number        9 energy=     -390.5419057971
 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:                     912 steps. Energy=    -396.1568399       time=       2.31
 Minus side of path:                    1040 steps. Energy=    -396.0541675       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.1568399  5.6149         -390.5419058  5.5123         -396.0541675  23.777  15.132   2.454  59.089
        Known (#14)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 11_S and 13_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.7612 Dev= 0.94% S= 18.38 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.92
 isnewts> transition state is the same as number        8 energy=     -391.2498151806
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     911 steps. Energy=    -394.5348197       time=       2.43
 Minus side of path:                    1091 steps. Energy=    -392.4530246       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5348197  3.2850         -391.2498152  1.2032         -392.4530246  18.344  16.703   3.698  39.207
        Known (#13)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 18 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      5 missing connections, weight=     9547.3    
 decide> The unconnected minima in the chain and their distances are:
     9       14.03    16    17        4.68     7     4        6.84    18    18       10.17    13    13       17.45     1 
 

 tryconnect> 140-iteration DNEB run for minima 9_F and 16_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4172 Dev= 1.79% S= 15.85 time= 0.78
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time=  10.53

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     900 steps. Energy=    -388.4531919       time=       2.11
 Minus side of path:                     888 steps. Energy=    -388.5512516       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4531919 0.11505         -388.3381374 0.21311         -388.5512516   4.511   4.324   3.250  44.615
        *NEW* (Placed in 19)                                    Known (#9)
 Unconnected minimum 19 found its way to F set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     930 steps. Energy=    -388.3756572       time=       2.39
 Minus side of path:                     872 steps. Energy=    -386.0721299       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3756572  2.3227         -386.0529562 0.19174E-01     -386.0721299   6.453   6.320   4.727  30.678
        *NEW* (Placed in 20)                                    Known (#16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9359 Dev= 1.67% S= 5.48 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        115
 DNEB run yielded 1 true transition state(s) time=  12.04

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1059 steps. Energy=    -387.2813042       time=       3.11
 Minus side of path:                     920 steps. Energy=    -385.9298068       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2813042  1.8417         -385.4395828 0.49022         -385.9298068  29.449  25.767   2.283  63.502
        Known (#7)                                              *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0710 Dev= 0.00% S= 6.84 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.41

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     790 steps. Energy=    -396.0541675       time=       2.77
 Minus side of path:                     865 steps. Energy=    -396.1306969       time=       2.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.0541675 0.69173E-02     -396.0472503 0.83447E-01     -396.1306969   6.865   6.836   4.871  29.766
        Known (#18)                                             Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 13_U and 18_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3355 Dev= 0.21% S= 10.62 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        134
 DNEB run yielded 1 true transition state(s) time=  10.75
 isnewts> transition state is the same as number        9 energy=     -390.5419057971
 tryconnect> Will not repeat search for TS      1 same as TS      9

 tryconnect> 175-iteration DNEB run for minima 1_S and 13_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1896 Dev= 0.56% S= 18.27 time= 1.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  11.51
 isnewts> transition state is the same as number        7 energy=     -392.0453736428
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     883 steps. Energy=    -392.0964927       time=       2.08
 Minus side of path:                    1209 steps. Energy=    -398.9532773       time=       4.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0964927 0.51119E-01     -392.0453736  6.9079         -398.9532773  22.092  20.917  14.966   9.688
        Known (#1)                                              Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     10293.    
 decide> The unconnected minima in the chain and their distances are:
    19       12.14    10    17        4.68     7    18       20.25     1 
 

 tryconnect> 105-iteration DNEB run for minima 10_U and 19_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4934 Dev= 0.70% S= 13.15 time= 0.45
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   5.40

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     902 steps. Energy=    -388.9184554       time=       3.08
 Minus side of path:                     965 steps. Energy=    -390.9425419       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9184554  4.1577         -384.7607773  6.1818         -390.9425419  13.672  11.967  12.510  11.591
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 7_U and 17_U using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 350 RMS= 0.1565 Dev= 4.69% S= 9.56 time= 4.76
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.92

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     935 steps. Energy=    -387.5328281       time=       2.62
 Minus side of path:                     950 steps. Energy=    -388.3536664       time=       3.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5328281  2.3975         -385.1352987  3.2184         -388.3536664   5.890   5.206  30.331   4.781
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 18_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 3.2339 Dev= 1.16% S= 22.29 time= 1.81
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         63
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  35.81

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     843 steps. Energy=    -391.2256850       time=       2.42
 Minus side of path:                     959 steps. Energy=    -394.5348197       time=       2.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.2256850 0.20682E-01     -391.2050028  3.3298         -394.5348197  19.112  18.762   9.629  15.059
        *NEW* (Placed in 26)                                    Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 26 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      5 missing connections, weight=     2371.4    
 decide> The unconnected minima in the chain and their distances are:
     9        4.98    22    23        9.04    16    17        4.68     7    15       10.25    13    26        4.96     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.2525 Dev= 0.47% S= 5.68 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=  10.38

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     920 steps. Energy=    -387.0246881       time=       3.13
 Minus side of path:                    1079 steps. Energy=    -388.5512516       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.0246881 0.11464         -386.9100496  1.6412         -388.5512516  26.455  23.947   2.433  59.596
        *NEW* (Placed in 27)                                    Known (#9)
 Unconnected minimum 27 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 16_U and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3849 Dev= 0.26% S= 9.35 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.84
 isnewts> transition state is the same as number       15 energy=     -386.0529562493
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     908 steps. Energy=    -388.3756572       time=       2.69
 Minus side of path:                     852 steps. Energy=    -386.0721299       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3756572  2.3227         -386.0529562 0.19174E-01     -386.0721299   6.453   6.320   4.736  30.613
        Known (#20)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 700-iteration DNEB run for minima 7_U and 17_U using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 700 RMS= 0.1318 Dev= 7.61% S= 19.36 time= 19.11
 Following    4 images are candidates for TS:    4    8   12   16  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         17
 DNEB run yielded 4 true transition state(s) time=  17.65
 isnewts> transition state is the same as number        3 energy=     -384.7882251631
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       20 energy=     -385.1352986669
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1105 steps. Energy=    -386.8804762       time=       4.23
 Minus side of path:                     941 steps. Energy=    -387.2813042       time=       2.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8804762  2.0923         -384.7882252  2.4931         -387.2813042  19.572  17.372  14.441  10.041
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     942 steps. Energy=    -387.9575811       time=       2.56
 Minus side of path:                     953 steps. Energy=    -388.3536664       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9575811  2.5375         -385.4200698  2.9336         -388.3536664   6.208   5.490  34.458   4.208
        *NEW* (Placed in 28)                                    Known (#25)
 Connection established between members of the U set.

 >>>>>  Path run for ts 26 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     968 steps. Energy=    -388.3536664       time=       3.01
 Minus side of path:                     938 steps. Energy=    -387.5328281       time=       2.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3536664  3.2184         -385.1352987  2.3975         -387.5328281   5.898   5.219  28.683   5.055
        Known (#25)                                             Known (#24)
 Connection established between members of the U set.

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     929 steps. Energy=    -388.5623652       time=       2.83
 Minus side of path:                     954 steps. Energy=    -387.5328281       time=       2.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5623652  3.1441         -385.4182306  2.1146         -387.5328281  13.643  12.436  18.362   7.897
        Known (#17)                                             Known (#24)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 13_U and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.2947 Dev= 0.49% S= 10.67 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.83

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     865 steps. Energy=    -396.0541675       time=       2.63
 Minus side of path:                     914 steps. Energy=    -396.0777984       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.0541675 0.40769E-01     -396.0133981 0.64400E-01     -396.0777984   1.462   1.431  11.908  12.177
        Known (#18)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 26_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4062 Dev= 0.30% S= 5.39 time= 0.19
 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=  31.30
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 28 minima and 28 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      5 missing connections, weight=     4230.1    
 decide> The unconnected minima in the chain and their distances are:
     2        5.80    22    23        9.10    10    24       11.39     7     4        9.20    13    26        4.96     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4450 Dev= 0.29% S= 6.05 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  13.19

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     923 steps. Energy=    -387.3514259       time=       2.13
 Minus side of path:                    1066 steps. Energy=    -388.9184554       time=       2.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3514259 0.46212E-01     -387.3052140  1.6132         -388.9184554  24.839  23.391   2.456  59.051
        *NEW* (Placed in 29)                                    Known (#22)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2798 Dev= 0.15% S= 9.46 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.32

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     894 steps. Energy=    -386.0721299       time=       3.15
 Minus side of path:                     875 steps. Energy=    -385.7499573       time=       3.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0721299 0.37902         -385.6931133 0.56844E-01     -385.7499573   6.993   6.598   6.101  23.767
        Known (#16)                                             *NEW* (Placed in 30)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_U and 24_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.1884 Dev= 0.91% S= 12.65 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   5.08

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1125 steps. Energy=    -386.8804762       time=       4.19
 Minus side of path:                     969 steps. Energy=    -387.9575811       time=       3.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8804762  1.6254         -385.2550842  2.7025         -387.9575811  21.891  14.558  14.645   9.901
        Known (#8)                                              Known (#28)
 Connection established between members of the U set.

 tryconnect> 735-iteration DNEB run for minima 4_U and 13_U using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 735 RMS= 0.0874 Dev= 5.85% S= 13.72 time= 22.17
 Following    2 images are candidates for TS:   10   13  
 Converged to TS (number of iterations):         17
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         67
 DNEB run yielded 2 true transition state(s) time=   9.06

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     872 steps. Energy=    -393.2901617       time=       2.62
 Minus side of path:                     960 steps. Energy=    -396.1306969       time=       3.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2901617  2.7462         -390.5439824  5.5867         -396.1306969  11.110   8.504  19.000   7.631
        *NEW* (Placed in 31)                                    Known (#4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     868 steps. Energy=    -393.2901617       time=       2.84
 Minus side of path:                    1074 steps. Energy=    -395.4759129       time=       4.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2901617 0.21512         -393.0750389  2.4009         -395.4759129  15.340  14.468   2.369  61.216
        Known (#31)                                             *NEW* (Placed in 32)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 26_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 385 RMS= 0.0585 Dev= 5.12% S= 6.57 time= 5.74
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.66

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     943 steps. Energy=    -392.0964927       time=       2.14
 Minus side of path:                     953 steps. Energy=    -391.2256850       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0964927  3.2181         -388.8784262  2.3473         -391.2256850   5.657   4.964  34.143   4.247
        Known (#1)                                              Known (#26)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 32 minima and 34 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      3 missing connections, weight=     1291.7    
 decide> The unconnected minima in the chain and their distances are:
    27        5.24    29    23        9.87    30    31        5.72    13 
 

 tryconnect> 70-iteration DNEB run for minima 27_F and 29_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.2825 Dev= 0.20% S= 5.83 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   5.28
 isnewts> transition state is the same as number       22 energy=     -386.9100495844
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 35 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     899 steps. Energy=    -387.0246881       time=       2.06
 Minus side of path:                    1083 steps. Energy=    -388.5512516       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.0246881 0.11464         -386.9100496  1.6412         -388.5512516  26.456  23.948   2.434  59.582
        Known (#27)                                             Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 23_U and 30_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3813 Dev= 0.18% S= 10.19 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.11
 isnewts> transition state is the same as number       15 energy=     -386.0529562495
 tryconnect> Will not repeat search for TS      1 same as TS     15

 tryconnect> 70-iteration DNEB run for minima 13_S and 31_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2817 Dev= 0.30% S= 6.19 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   4.90

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     902 steps. Energy=    -394.4666308       time=       2.19
 Minus side of path:                    1048 steps. Energy=    -395.4759129       time=       3.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4666308  3.0027         -391.4639626  4.0120         -395.4759129  15.841  12.298   8.559  16.942
        *NEW* (Placed in 33)                                    Known (#32)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 33 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      3 missing connections, weight=     1992.0    
 decide> The unconnected minima in the chain and their distances are:
    19        5.98    22    23       11.20    20    31        5.72    13 
 

 tryconnect> 70-iteration DNEB run for minima 19_F and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.5097 Dev= 0.16% S= 6.58 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   4.52
 isnewts> transition state is the same as number       14 energy=     -388.3381374066
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 37 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     921 steps. Energy=    -388.4531919       time=       2.14
 Minus side of path:                     924 steps. Energy=    -388.5512516       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4531919 0.11505         -388.3381374 0.21311         -388.5512516   4.511   4.324   3.249  44.623
        Known (#19)                                             Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 105-iteration DNEB run for minima 20_U and 23_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4711 Dev= 0.14% S= 11.68 time= 0.43
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   3.64

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     792 steps. Energy=    -390.9425419       time=       1.67
 Minus side of path:                     935 steps. Energy=    -393.9474989       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9425419 0.16933E-01     -390.9256087  3.0219         -393.9474989  11.031  10.789   4.700  30.853
        Known (#23)                                             *NEW* (Placed in 34)
 Connection established between members of the U set.

 tryconnect> 455-iteration DNEB run for minima 13_S and 31_U using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1300625854    
 Double-ended search iterations= 455 RMS= 0.0082 Dev= 2.93% S= 8.07 time= 8.34
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.49
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 34 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      3 missing connections, weight=     1038.2    
 decide> The unconnected minima in the chain and their distances are:
     9        4.98    22    34        6.12    20    31        5.72    13 
 

 tryconnect> 385-iteration DNEB run for minima 9_F and 22_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 385 RMS= 0.0817 Dev= 1.73% S= 6.64 time= 5.83
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.34

 tryconnect> 70-iteration DNEB run for minima 20_U and 34_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3371 Dev= 0.09% S= 6.32 time= 0.20
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.33

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     869 steps. Energy=    -388.3756572       time=       1.92
 Minus side of path:                     891 steps. Energy=    -393.9474989       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3756572 0.11887         -388.2567878  5.6907         -393.9474989   6.711   6.122  17.476   8.297
        Known (#20)                                             Known (#34)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 13_S and 31_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 805 RMS= 0.0023 Dev= 5.22% S= 8.48 time= 26.61
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.86

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     893 steps. Energy=    -394.5348197       time=       3.23
 Minus side of path:                     866 steps. Energy=    -393.2901617       time=       2.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5348197  5.2580         -389.2768097  4.0134         -393.2901617   6.339   5.720  38.023   3.814
        Known (#13)                                             Known (#31)
 Unconnected minimum 31 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 34 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      1 missing connections, weight=     287.80    
 decide> The unconnected minima in the chain and their distances are:
    27        5.24    29 
 

 tryconnect> 420-iteration DNEB run for minima 27_F and 29_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 420 RMS= 0.0690 Dev= 2.89% S= 7.26 time= 7.23
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.97
 isnewts> transition state is the same as number       22 energy=     -386.9100495843
 tryconnect> Will not repeat search for TS      1 same as TS     22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 34 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     371.44    
 decide> The unconnected minima in the chain and their distances are:
     9        4.98    22 
 

 tryconnect> 735-iteration DNEB run for minima 9_F and 22_S using 21 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 735 RMS= 0.0338 Dev= 4.61% S= 6.82 time= 21.20
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.79

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                     923 steps. Energy=    -388.5512516       time=       2.66
 Minus side of path:                     855 steps. Energy=    -388.9184554       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5512516  4.9006         -383.6506955  5.2678         -388.9184554   5.736   4.985  22.927   6.324
        Known (#9)                                              Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  34     -392.0964927  3.2181        -388.8784262  2.3473        -391.2256850   5.657   4.964  34.143   4.247
  21     -391.2256850 0.20682E-01    -391.2050028  3.3298        -394.5348197  19.112  18.762   9.629  15.059
  40     -394.5348197  5.2580        -389.2768097  4.0134        -393.2901617   6.339   5.720  38.023   3.814
  32     -393.2901617  2.7462        -390.5439824  5.5867        -396.1306969  11.110   8.504  19.000   7.631
   1     -396.1306969  7.9673        -388.1634105  1.6841        -389.8475067  33.270  29.713   3.609  40.180
   6     -389.8475067  3.7100        -386.1374656 0.74301        -386.8804762  16.585  15.620   7.791  18.611
  31     -386.8804762  1.6254        -385.2550842  2.7025        -387.9575811  21.891  14.558  14.645   9.901
  25     -387.9575811  2.5375        -385.4200698  2.9336        -388.3536664   6.208   5.490  34.458   4.208
  20     -388.3536664  3.2184        -385.1352987  2.3975        -387.5328281   5.890   5.206  30.331   4.781
  27     -387.5328281  2.1146        -385.4182306  3.1441        -388.5623652  13.643  12.436  18.362   7.897
  11     -388.5623652  16.166        -372.3965701  10.331        -382.7279147  23.603  17.914   6.035  24.027
   5     -382.7279147  2.0589        -380.6690120  2.0589        -382.7279147   5.145   3.049  72.329   2.005
  10     -382.7279147 0.12331E-03    -382.7277914  3.3443        -386.0721299   8.377   8.040   5.351  27.099
  15     -386.0721299 0.19174E-01    -386.0529562  2.3227        -388.3756572   6.453   6.320   4.727  30.678
  39     -388.3756572 0.11887        -388.2567878  5.6907        -393.9474989   6.711   6.122  17.476   8.297
  38     -393.9474989  3.0219        -390.9256087 0.16933E-01    -390.9425419  11.031  10.789   4.700  30.853
  19     -390.9425419  6.1818        -384.7607773  4.1577        -388.9184554  13.672  11.967  12.510  11.591
  41     -388.9184554  5.2678        -383.6506955  4.9006        -388.5512516   5.736   4.985  22.927   6.324
   4     -388.5512516  2.4681        -386.0831969  3.3618        -389.4449695   8.910   7.669  23.885   6.071

 Number of TS in the path       =     19
 Number of cycles               =     13

 Elapsed time=                               845.66
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            259869 time=         352.07 %= 41.6
 OPTIM> # of energy+gradient+Hessian calls=      3959 time=          19.56 %=  2.3
