OPTIM version 24561, 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 864
Octahedral supercell specfied
keyword> Number of groups of permutable atoms= 1
keyword> Atom matching for distance calculation
fetchz> Hybrid EF/BFGS transition state search, maximum steps= 200
maximum tangent space steps= 2 or 20 when overlap is better than 0.999900
fetchz> Uphill mode is 0 for initial step and 0 after that
fetchz> No Hessian: Rayleigh-Ritz max steps= 200 RMS < 0.0025 and |% change|< 50.
fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 2
fetchz> Coordinates of second point read from file finish
fetchz> 2592 Cartesian coordinates will be optimised for 864 shifted, truncated Lennard-Jones atoms
fetchz> Box lengths: x 9.37075999, y 9.37075999, z 9.37075999, cutoff (fractional) 2.50000000
fetchz> Minimum number of optimization steps= 0
fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 50000
fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-09
fetchz> Number of updates in LBFGS= 100
fetchz> Number of updates in XLBFGS= 4
fetchz> Number of updates in mind= 4
fetchz> Initial guess for diagonal elements in LBFGS= 0.1000
fetchz> Initial guess for diagonal elements in XLBFGS= 0.1000
fetchz> Maximum step size in LBFGS energy minimization= 0.2000
fetchz> Maximum step size in XLBFGS= 0.2000
fetchz> Maximum step size in LBFGS neb image minimization= 0.4000
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 ev shift= 1000000.000
OPTIM> Initial energy= -5767.812274 RMS force= 0.6609678722E-06
OPTIM> Final energy = -5777.818887 RMS force= 0.9612635060E-06
From minperm 38.9237359999999981 9.3636766770439230
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 2, with increment image density of 10.00
KeyConnect> Image density = 5.00, iteration density = 20.00
KeyNEB> Initial and final NEB force constants 1.000000000 1.000000000 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 0.0005
KeyMin> L-BFGS minimization
KeyLBFGS> Maximum step size per image = 0.4000000000
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^5
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 9452.5
decide> The unconnected minima in the chain and their distances are:
2 6.24 1
minpermdist> distances from newmindist and origin at atom 1 are: 6.309661360 6.238923078
tryconnect> 600-iteration DNEB run for minima 1_S and 2_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 316.4734564
Double-ended search iterations= 600 RMS= 2.3473 Dev= 135.00% S= 8.77 time= 2423.86
Following 3 images are candidates for TS: 1 8 13
Converged to TS (number of iterations): 22
bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
Converged to TS (number of iterations): 10
Converged to TS (number of iterations): 11
DNEB run yielded 3 true transition state(s) time= 256.37
>>>>> Path run for ts 1 ...
Plus side of path: 72 steps. Energy= -5773.296290 time= 10.38
Minus side of path: 121 steps. Energy= -5770.877254 time= 16.95
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5773.2962896 9.2718 -5764.0244474 6.8528 -5770.8772541 14.036 1.643 348.504 2.479
*NEW* (Placed in 3) *NEW* (Placed in 4)
minpermdist> distances from newmindist and origin at atom 1 are: 4.090703571 4.030995442
minpermdist> distances from newmindist and origin at atom 1 are: 4.973836480 4.927027691
minpermdist> distances from newmindist and origin at atom 1 are: 3.970989974 3.804061546
minpermdist> distances from newmindist and origin at atom 1 are: 5.418935487 5.229879086
minpermdist> distances from newmindist and origin at atom 1 are: 1.762506772 1.644608056
Connection established between members of the U set.
>>>>> Path run for ts 2 ...
Plus side of path: 133 steps. Energy= -5777.818887 time= 20.81
Minus side of path: 57 steps. Energy= -5777.846246 time= 8.66
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5777.8188873 0.30488 -5777.5140025 0.33224 -5777.8462458 10.099 0.953 154.109 5.606
minpermdist> distances from newmindist and origin at atom 1 are: 0.2076982379E-05 0.2481226978E-05
Known (#2) *NEW* (Placed in 5)
minpermdist> distances from newmindist and origin at atom 1 are: 6.280744256 6.135787883
minpermdist> distances from newmindist and origin at atom 1 are: 1.005131029 0.9615969928
minpermdist> distances from newmindist and origin at atom 1 are: 4.956052156 4.775503464
minpermdist> distances from newmindist and origin at atom 1 are: 5.348869622 5.090922586
Unconnected minimum 5 found its way to F set.
>>>>> Path run for ts 3 ...
Plus side of path: 101 steps. Energy= -5777.818887 time= 15.09
Minus side of path: 90 steps. Energy= -5779.017819 time= 12.94
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5777.8188873 0.33142 -5777.4874678 1.5304 -5779.0178194 13.821 1.557 121.574 7.107
minpermdist> distances from newmindist and origin at atom 1 are: 0.2038393170E-05 0.2119651054E-05
Known (#2) *NEW* (Placed in 6)
minpermdist> distances from newmindist and origin at atom 1 are: 6.343007253 6.237644720
minpermdist> distances from newmindist and origin at atom 1 are: 1.556801567 1.567533187
minpermdist> distances from newmindist and origin at atom 1 are: 4.936706163 4.826289295
minpermdist> distances from newmindist and origin at atom 1 are: 5.318237330 5.146265384
minpermdist> distances from newmindist and origin at atom 1 are: 1.165303871 1.123930030
Unconnected minimum 6 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 4 steps with 2 missing connections, weight= 3280.3
decide> The unconnected minima in the chain and their distances are:
5 4.78 3 4 3.80 1
minpermdist> distances from newmindist and origin at atom 1 are: 4.904516962 4.775503464
tryconnect> 460-iteration DNEB run for minima 3_U and 5_F using 23 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 73.22482091
Double-ended search iterations= 460 RMS= 1.0044 Dev= 61.69% S= 12.78 time= 1398.98
Following 6 images are candidates for TS: 1 3 6 13 16 22
Converged to TS (number of iterations): 8
Converged to TS (number of iterations): 12
Converged to TS (number of iterations): 12
Converged to TS (number of iterations): 45
bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
Converged to TS (number of iterations): 16
Converged to TS (number of iterations): 7
DNEB run yielded 6 true transition state(s) time= 729.21
minpermdist> distances from newmindist and origin at atom 1 are: 0.2117922313E-05 0.2881124261E-05
isnewts> transition state is the same as number 8 energy= -5777.7825856767
tryconnect> Try the path again for ts 6 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 4 ...
Plus side of path: 54 steps. Energy= -5777.330653 time= 7.56
Minus side of path: 54 steps. Energy= -5777.328844 time= 7.41
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5777.3306526 5.8042 -5771.5264577 5.8024 -5777.3288438 22.362 1.078 860.594 1.004
*NEW* (Placed in 7) *NEW* (Placed in 8)
minpermdist> distances from newmindist and origin at atom 1 are: 4.730172824 4.638017863
minpermdist> distances from newmindist and origin at atom 1 are: 4.493742536 4.454107478
minpermdist> distances from newmindist and origin at atom 1 are: 2.199446322 2.156011550
minpermdist> distances from newmindist and origin at atom 1 are: 2.863164986 2.757137810
minpermdist> distances from newmindist and origin at atom 1 are: 4.404290887 4.284316802
minpermdist> distances from newmindist and origin at atom 1 are: 4.387553341 4.334948437
minpermdist> distances from newmindist and origin at atom 1 are: 4.559801407 4.508142792
minpermdist> distances from newmindist and origin at atom 1 are: 4.690107889 4.586125292
minpermdist> distances from newmindist and origin at atom 1 are: 1.891413459 1.866079866
minpermdist> distances from newmindist and origin at atom 1 are: 2.555951020 2.537801109
minpermdist> distances from newmindist and origin at atom 1 are: 4.537700746 4.421358740
minpermdist> distances from newmindist and origin at atom 1 are: 4.533350502 4.470718120
minpermdist> distances from newmindist and origin at atom 1 are: 1.124374529 1.078982813
Connection established between members of the U set.
>>>>> Path run for ts 5 ...
Plus side of path: 54 steps. Energy= -5776.249978 time= 7.80
Minus side of path: 56 steps. Energy= -5776.207472 time= 8.10
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5776.2499780 5.8004 -5770.4495402 5.7579 -5776.2074725 22.596 1.079 860.485 1.004
*NEW* (Placed in 9) *NEW* (Placed in 10)
minpermdist> distances from newmindist and origin at atom 1 are: 5.521412849 5.335390444
minpermdist> distances from newmindist and origin at atom 1 are: 3.848241861 3.792281529
minpermdist> distances from newmindist and origin at atom 1 are: 3.484840163 3.397068167
minpermdist> distances from newmindist and origin at atom 1 are: 3.934549754 3.817382299
minpermdist> distances from newmindist and origin at atom 1 are: 3.611518063 3.539238496
minpermdist> distances from newmindist and origin at atom 1 are: 3.489528939 3.454555994
minpermdist> distances from newmindist and origin at atom 1 are: 2.770178800 2.621739465
minpermdist> distances from newmindist and origin at atom 1 are: 2.994026480 2.838502558
minpermdist> distances from newmindist and origin at atom 1 are: 5.317885503 5.222252681
minpermdist> distances from newmindist and origin at atom 1 are: 3.986106747 3.945926422
minpermdist> distances from newmindist and origin at atom 1 are: 3.248298922 3.217601878
minpermdist> distances from newmindist and origin at atom 1 are: 3.740456466 3.659202448
minpermdist> distances from newmindist and origin at atom 1 are: 3.744316049 3.703185818
minpermdist> distances from newmindist and origin at atom 1 are: 3.627829366 3.622855060
minpermdist> distances from newmindist and origin at atom 1 are: 2.427655591 2.389768342
minpermdist> distances from newmindist and origin at atom 1 are: 2.676737245 2.621542648
minpermdist> distances from newmindist and origin at atom 1 are: 1.125175404 1.079797773
Connection established between members of the U set.
>>>>> Path run for ts 6 ...
Plus side of path: 60 steps. Energy= -5777.640099 time= 8.60
Minus side of path: 60 steps. Energy= -5777.641462 time= 8.50
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5777.6400993 5.7997 -5771.8404492 5.8010 -5777.6414622 1.214 1.092 860.246 1.004
*NEW* (Placed in 11) *NEW* (Placed in 12)
minpermdist> distances from newmindist and origin at atom 1 are: 5.777592332 5.689939260
minpermdist> distances from newmindist and origin at atom 1 are: 3.310088638 3.254481822
minpermdist> distances from newmindist and origin at atom 1 are: 3.949702338 3.937666928
minpermdist> distances from newmindist and origin at atom 1 are: 4.370378364 4.312183265
minpermdist> distances from newmindist and origin at atom 1 are: 3.070235790 3.014486193
minpermdist> distances from newmindist and origin at atom 1 are: 2.807927595 2.797462137
minpermdist> distances from newmindist and origin at atom 1 are: 3.314788910 3.303334991
minpermdist> distances from newmindist and origin at atom 1 are: 3.491068829 3.479043053
minpermdist> distances from newmindist and origin at atom 1 are: 2.045320234 2.021881819
minpermdist> distances from newmindist and origin at atom 1 are: 2.294973524 2.296110339
minpermdist> distances from newmindist and origin at atom 1 are: 5.672820132 5.583298003
minpermdist> distances from newmindist and origin at atom 1 are: 3.471367517 3.436134851
minpermdist> distances from newmindist and origin at atom 1 are: 3.810267278 3.784460497
minpermdist> distances from newmindist and origin at atom 1 are: 4.245176070 4.173198436
minpermdist> distances from newmindist and origin at atom 1 are: 3.336296480 3.208705442
minpermdist> distances from newmindist and origin at atom 1 are: 3.013700487 3.005717392
minpermdist> distances from newmindist and origin at atom 1 are: 3.147510250 3.118457878
minpermdist> distances from newmindist and origin at atom 1 are: 3.347661509 3.304022317
minpermdist> distances from newmindist and origin at atom 1 are: 1.701210461 1.701959230
minpermdist> distances from newmindist and origin at atom 1 are: 2.044467260 2.020152460
minpermdist> distances from newmindist and origin at atom 1 are: 1.092380738 1.092955887
Connection established between members of the U set.
>>>>> Path run for ts 7 ...
Plus side of path: 87 steps. Energy= -5781.110205 time= 12.68
Minus side of path: 56 steps. Energy= -5778.496380 time= 7.68
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5781.1102055 2.7329 -5778.3773228 0.11906 -5778.4963805 1.105 0.993 255.017 3.388
*NEW* (Placed in 13) *NEW* (Placed in 14)
minpermdist> distances from newmindist and origin at atom 1 are: 6.455182704 6.355931964
minpermdist> distances from newmindist and origin at atom 1 are: 1.914760352 1.752510978
minpermdist> distances from newmindist and origin at atom 1 are: 5.213213390 5.023211677
minpermdist> distances from newmindist and origin at atom 1 are: 5.573942921 5.337519587
minpermdist> distances from newmindist and origin at atom 1 are: 1.821164173 1.645721579
minpermdist> distances from newmindist and origin at atom 1 are: 2.325734711 2.123156471
minpermdist> distances from newmindist and origin at atom 1 are: 4.640281764 4.538594499
minpermdist> distances from newmindist and origin at atom 1 are: 4.840684829 4.668030642
minpermdist> distances from newmindist and origin at atom 1 are: 4.138413152 3.976245761
minpermdist> distances from newmindist and origin at atom 1 are: 4.266331770 4.122807818
minpermdist> distances from newmindist and origin at atom 1 are: 3.736508854 3.552581501
minpermdist> distances from newmindist and origin at atom 1 are: 3.892928790 3.718333828
minpermdist> distances from newmindist and origin at atom 1 are: 6.341761194 6.213278732
minpermdist> distances from newmindist and origin at atom 1 are: 1.455759465 1.384967389
minpermdist> distances from newmindist and origin at atom 1 are: 5.014928155 4.852955403
minpermdist> distances from newmindist and origin at atom 1 are: 5.420189000 5.180932539
minpermdist> distances from newmindist and origin at atom 1 are: 1.194688831 1.199420617
minpermdist> distances from newmindist and origin at atom 1 are: 1.789350300 1.739117535
minpermdist> distances from newmindist and origin at atom 1 are: 4.460974179 4.360294525
minpermdist> distances from newmindist and origin at atom 1 are: 4.668933805 4.494605422
minpermdist> distances from newmindist and origin at atom 1 are: 3.869862559 3.771387330
minpermdist> distances from newmindist and origin at atom 1 are: 4.031241462 3.925057707
minpermdist> distances from newmindist and origin at atom 1 are: 3.427482171 3.311095189
minpermdist> distances from newmindist and origin at atom 1 are: 3.597275303 3.489018919
minpermdist> distances from newmindist and origin at atom 1 are: 0.9927176844 0.9972417439
Connection established between members of the U set.
>>>>> Path run for ts 8 ...
Plus side of path: 56 steps. Energy= -5777.846246 time= 8.06
Minus side of path: 86 steps. Energy= -5779.017819 time= 13.18
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5777.8462458 0.63660E-01 -5777.7825857 1.2352 -5779.0178194 9.576 1.121 182.028 4.747
minpermdist> distances from newmindist and origin at atom 1 are: 0.4508509002 0.2834142705E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.4508509002 0.1179294618E-05
Known (#5) Known (#6)
Alternative path found between members of the F set.
>>>>> Path run for ts 9 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 61 steps. Energy= -5777.846246 time= 9.16
Minus side of path: 90 steps. Energy= -5779.017819 time= 13.15
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5777.8462458 0.63660E-01 -5777.7825857 1.2352 -5779.0178194 9.576 1.121 182.028 4.747
minpermdist> distances from newmindist and origin at atom 1 are: 0.2193070082E-05 0.3278291654E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.9600815524E-06 0.1193878231E-05
Known (#5) Known (#6)
Alternative path found between members of the F set.
minpermdist> distances from newmindist and origin at atom 1 are: 3.906481158 3.804061546
tryconnect> 380-iteration DNEB run for minima 1_S and 4_U using 19 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 36.98351040
Double-ended search iterations= 380 RMS= 0.4484 Dev= 48.68% S= 13.00 time= 968.30
Following 5 images are candidates for TS: 3 5 10 13 16
Converged to TS (number of iterations): 24
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 6
DNEB run yielded 5 true transition state(s) time= 260.83
>>>>> Path run for ts 10 ...
Plus side of path: 85 steps. Energy= -5769.745943 time= 11.48
Minus side of path: 72 steps. Energy= -5769.466049 time= 10.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5769.7459431 5.1692 -5764.5767563 4.8893 -5769.4660489 9.730 1.462 426.189 2.027
*NEW* (Placed in 15) *NEW* (Placed in 16)
minpermdist> distances from newmindist and origin at atom 1 are: 2.729759044 2.197106377
minpermdist> distances from newmindist and origin at atom 1 are: 6.403319612 5.994775152
minpermdist> distances from newmindist and origin at atom 1 are: 4.055085208 3.600782646
minpermdist> distances from newmindist and origin at atom 1 are: 3.867128293 3.342070432
minpermdist> distances from newmindist and origin at atom 1 are: 6.387765903 5.865738274
minpermdist> distances from newmindist and origin at atom 1 are: 6.421645443 5.925380624
minpermdist> distances from newmindist and origin at atom 1 are: 4.637441074 4.263836607
minpermdist> distances from newmindist and origin at atom 1 are: 4.520866990 4.122206949
minpermdist> distances from newmindist and origin at atom 1 are: 5.415768495 5.012360547
minpermdist> distances from newmindist and origin at atom 1 are: 5.228539526 4.892107126
minpermdist> distances from newmindist and origin at atom 1 are: 5.775081486 5.397557744
minpermdist> distances from newmindist and origin at atom 1 are: 5.671308237 5.286228543
minpermdist> distances from newmindist and origin at atom 1 are: 6.442775157 6.096881952
minpermdist> distances from newmindist and origin at atom 1 are: 6.300921647 5.953337221
minpermdist> distances from newmindist and origin at atom 1 are: 1.988954586 1.964770444
minpermdist> distances from newmindist and origin at atom 1 are: 6.091408750 6.089612962
minpermdist> distances from newmindist and origin at atom 1 are: 3.767577418 3.747483504
minpermdist> distances from newmindist and origin at atom 1 are: 3.606401572 3.499027736
minpermdist> distances from newmindist and origin at atom 1 are: 5.991171940 5.963246634
minpermdist> distances from newmindist and origin at atom 1 are: 6.035624287 6.021953759
minpermdist> distances from newmindist and origin at atom 1 are: 4.391595244 4.390376940
minpermdist> distances from newmindist and origin at atom 1 are: 4.267920576 4.253013179
minpermdist> distances from newmindist and origin at atom 1 are: 5.166741051 5.120850204
minpermdist> distances from newmindist and origin at atom 1 are: 5.020557175 5.003120152
minpermdist> distances from newmindist and origin at atom 1 are: 5.541748323 5.498456552
minpermdist> distances from newmindist and origin at atom 1 are: 5.423991318 5.388926503
minpermdist> distances from newmindist and origin at atom 1 are: 6.288860801 6.190676743
minpermdist> distances from newmindist and origin at atom 1 are: 6.093847245 6.049291304
minpermdist> distances from newmindist and origin at atom 1 are: 1.496639508 1.463528891
Connection established between members of the U set.
>>>>> Path run for ts 11 ...
Plus side of path: 53 steps. Energy= -5768.755309 time= 7.55
Minus side of path: 54 steps. Energy= -5768.751100 time= 7.54
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.7553094 5.6292 -5763.1260946 5.6250 -5768.7511003 1.184 1.077 860.619 1.004
*NEW* (Placed in 17) *NEW* (Placed in 18)
minpermdist> distances from newmindist and origin at atom 1 are: 3.565069236 2.923520848
minpermdist> distances from newmindist and origin at atom 1 are: 6.288667798 5.782322095
minpermdist> distances from newmindist and origin at atom 1 are: 3.550949771 2.909474464
minpermdist> distances from newmindist and origin at atom 1 are: 3.205850824 2.392520350
minpermdist> distances from newmindist and origin at atom 1 are: 6.129828250 5.655783232
minpermdist> distances from newmindist and origin at atom 1 are: 6.029840869 5.707266728
minpermdist> distances from newmindist and origin at atom 1 are: 4.110456397 3.687917054
minpermdist> distances from newmindist and origin at atom 1 are: 3.926782571 3.523623205
minpermdist> distances from newmindist and origin at atom 1 are: 4.940740359 4.535219243
minpermdist> distances from newmindist and origin at atom 1 are: 4.766425802 4.402034276
minpermdist> distances from newmindist and origin at atom 1 are: 5.332644342 4.958108661
minpermdist> distances from newmindist and origin at atom 1 are: 5.220199974 4.837170692
minpermdist> distances from newmindist and origin at atom 1 are: 6.363649436 5.884258629
minpermdist> distances from newmindist and origin at atom 1 are: 6.244435587 5.742292865
minpermdist> distances from newmindist and origin at atom 1 are: 3.127112176 2.308137163
minpermdist> distances from newmindist and origin at atom 1 are: 3.253238398 2.535170962
minpermdist> distances from newmindist and origin at atom 1 are: 2.807775300 2.717261876
minpermdist> distances from newmindist and origin at atom 1 are: 6.046829405 5.884447527
minpermdist> distances from newmindist and origin at atom 1 are: 3.198822245 3.107667606
minpermdist> distances from newmindist and origin at atom 1 are: 2.718501299 2.629043021
minpermdist> distances from newmindist and origin at atom 1 are: 5.984149179 5.760096450
minpermdist> distances from newmindist and origin at atom 1 are: 5.984833122 5.811233598
minpermdist> distances from newmindist and origin at atom 1 are: 3.915265956 3.846591801
minpermdist> distances from newmindist and origin at atom 1 are: 3.762890750 3.689364241
minpermdist> distances from newmindist and origin at atom 1 are: 4.758960158 4.665144234
minpermdist> distances from newmindist and origin at atom 1 are: 4.600010213 4.535769286
minpermdist> distances from newmindist and origin at atom 1 are: 5.164764599 5.076859837
minpermdist> distances from newmindist and origin at atom 1 are: 5.048445121 4.958791875
minpermdist> distances from newmindist and origin at atom 1 are: 6.223979436 5.985218373
minpermdist> distances from newmindist and origin at atom 1 are: 6.009674121 5.845768034
minpermdist> distances from newmindist and origin at atom 1 are: 2.136091236 2.042514078
minpermdist> distances from newmindist and origin at atom 1 are: 2.401882100 2.295714690
minpermdist> distances from newmindist and origin at atom 1 are: 1.076745807 1.077407771
Connection established between members of the U set.
>>>>> Path run for ts 12 ...
Plus side of path: 56 steps. Energy= -5768.800869 time= 8.03
Minus side of path: 55 steps. Energy= -5768.757391 time= 7.98
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.8008692 5.5914 -5763.2094310 5.5480 -5768.7573910 18.773 1.075 860.473 1.004
*NEW* (Placed in 19) *NEW* (Placed in 20)
minpermdist> distances from newmindist and origin at atom 1 are: 3.810711446 3.477306258
minpermdist> distances from newmindist and origin at atom 1 are: 5.689601575 5.467171918
minpermdist> distances from newmindist and origin at atom 1 are: 2.499890107 2.220950161
minpermdist> distances from newmindist and origin at atom 1 are: 1.827796762 1.492129776
minpermdist> distances from newmindist and origin at atom 1 are: 5.640826844 5.333160195
minpermdist> distances from newmindist and origin at atom 1 are: 5.620708037 5.385227301
minpermdist> distances from newmindist and origin at atom 1 are: 3.367482525 3.168504118
minpermdist> distances from newmindist and origin at atom 1 are: 3.191514563 2.979529136
minpermdist> distances from newmindist and origin at atom 1 are: 4.292423115 4.123654057
minpermdist> distances from newmindist and origin at atom 1 are: 4.140068283 3.977511522
minpermdist> distances from newmindist and origin at atom 1 are: 4.738023331 4.585526574
minpermdist> distances from newmindist and origin at atom 1 are: 4.611576313 4.454690073
minpermdist> distances from newmindist and origin at atom 1 are: 5.874023275 5.571494354
minpermdist> distances from newmindist and origin at atom 1 are: 5.646768870 5.421164104
minpermdist> distances from newmindist and origin at atom 1 are: 3.307368988 2.975847460
minpermdist> distances from newmindist and origin at atom 1 are: 3.516650597 3.155484563
minpermdist> distances from newmindist and origin at atom 1 are: 2.285271104 1.872022940
minpermdist> distances from newmindist and origin at atom 1 are: 2.530867343 2.166940597
minpermdist> distances from newmindist and origin at atom 1 are: 3.361929457 3.301513447
minpermdist> distances from newmindist and origin at atom 1 are: 5.648031092 5.573250250
minpermdist> distances from newmindist and origin at atom 1 are: 2.511138395 2.472482813
minpermdist> distances from newmindist and origin at atom 1 are: 1.864185345 1.838956844
minpermdist> distances from newmindist and origin at atom 1 are: 5.671296564 5.441709048
minpermdist> distances from newmindist and origin at atom 1 are: 5.580121686 5.494032920
minpermdist> distances from newmindist and origin at atom 1 are: 3.420181010 3.349839914
minpermdist> distances from newmindist and origin at atom 1 are: 3.200027594 3.171724125
minpermdist> distances from newmindist and origin at atom 1 are: 4.369536685 4.264237029
minpermdist> distances from newmindist and origin at atom 1 are: 4.195979943 4.123093867
minpermdist> distances from newmindist and origin at atom 1 are: 4.797071902 4.711765964
minpermdist> distances from newmindist and origin at atom 1 are: 4.672073424 4.584367823
minpermdist> distances from newmindist and origin at atom 1 are: 5.922465129 5.677674467
minpermdist> distances from newmindist and origin at atom 1 are: 5.670183700 5.530518606
minpermdist> distances from newmindist and origin at atom 1 are: 2.871481330 2.769692049
minpermdist> distances from newmindist and origin at atom 1 are: 3.026614738 2.961733425
minpermdist> distances from newmindist and origin at atom 1 are: 1.522730286 1.524157121
minpermdist> distances from newmindist and origin at atom 1 are: 1.870200636 1.872902333
minpermdist> distances from newmindist and origin at atom 1 are: 1.074795554 1.075512246
Connection established between members of the U set.
>>>>> Path run for ts 13 ...
Plus side of path: 53 steps. Energy= -5769.511929 time= 7.45
Minus side of path: 57 steps. Energy= -5768.800869 time= 7.72
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5769.5119295 4.0319 -5765.4800010 3.3209 -5768.8008692 9.615 1.076 851.422 1.015
minpermdist> distances from newmindist and origin at atom 1 are: 1.314444955 0.2250598499E-05
*NEW* (Placed in 21) Known (#19)
minpermdist> distances from newmindist and origin at atom 1 are: 3.875107595 3.647719612
minpermdist> distances from newmindist and origin at atom 1 are: 5.574648844 5.344613117
minpermdist> distances from newmindist and origin at atom 1 are: 2.366539093 1.943428440
minpermdist> distances from newmindist and origin at atom 1 are: 1.670983907 1.031994013
minpermdist> distances from newmindist and origin at atom 1 are: 5.516936937 5.209631667
minpermdist> distances from newmindist and origin at atom 1 are: 5.505888366 5.263838723
minpermdist> distances from newmindist and origin at atom 1 are: 3.299179291 2.961194555
minpermdist> distances from newmindist and origin at atom 1 are: 3.069907017 2.758175803
minpermdist> distances from newmindist and origin at atom 1 are: 4.215093867 3.967363292
minpermdist> distances from newmindist and origin at atom 1 are: 4.084716688 3.815407406
minpermdist> distances from newmindist and origin at atom 1 are: 4.679394984 4.445606696
minpermdist> distances from newmindist and origin at atom 1 are: 4.540255727 4.310811700
minpermdist> distances from newmindist and origin at atom 1 are: 5.815293131 5.451687786
minpermdist> distances from newmindist and origin at atom 1 are: 5.595927232 5.298777130
minpermdist> distances from newmindist and origin at atom 1 are: 3.488865924 3.178373595
minpermdist> distances from newmindist and origin at atom 1 are: 3.683902683 3.342473571
minpermdist> distances from newmindist and origin at atom 1 are: 2.584807475 2.159334424
minpermdist> distances from newmindist and origin at atom 1 are: 2.804186730 2.419317499
minpermdist> distances from newmindist and origin at atom 1 are: 1.122364093 1.077020809
minpermdist> distances from newmindist and origin at atom 1 are: 2.084499509 1.522214200
Connection established between members of the U set.
>>>>> Path run for ts 14 ...
Plus side of path: 67 steps. Energy= -5770.877254 time= 10.55
Minus side of path: 56 steps. Energy= -5769.511929 time= 8.29
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5770.8772541 3.2228 -5767.6544411 1.8575 -5769.5119295 22.648 1.032 847.497 1.019
minpermdist> distances from newmindist and origin at atom 1 are: 0.4508509002 0.2054994571E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.3187997289 0.1540545106E-05
Known (#4) Known (#21)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 21 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 17 steps with 7 missing connections, weight= 359.16
decide> The unconnected minima in the chain and their distances are:
6 2.80 11 12 1.70 9 10 2.39 7 8 1.87 3 20 1.52 17 18 2.04 15 16 1.96 1
minpermdist> distances from newmindist and origin at atom 1 are: 2.879408003 2.797462137
tryconnect> 260-iteration DNEB run for minima 6_F and 11_U using 13 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 11.46739979
Double-ended search iterations= 260 RMS= 0.1689 Dev= 78.53% S= 7.96 time= 455.71
Following 4 images are candidates for TS: 1 4 8 12
Converged to TS (number of iterations): 16
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 5
DNEB run yielded 4 true transition state(s) time= 156.39
>>>>> Path run for ts 15 ...
Plus side of path: 87 steps. Energy= -5778.379394 time= 12.07
Minus side of path: 69 steps. Energy= -5777.831314 time= 9.89
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5778.3793941 3.6625 -5774.7168947 3.1144 -5777.8313138 22.373 1.274 546.166 1.582
*NEW* (Placed in 22) *NEW* (Placed in 23)
minpermdist> distances from newmindist and origin at atom 1 are: 6.029364582 6.024259119
minpermdist> distances from newmindist and origin at atom 1 are: 2.527312467 2.522678487
minpermdist> distances from newmindist and origin at atom 1 are: 4.416328562 4.406964185
minpermdist> distances from newmindist and origin at atom 1 are: 4.813621819 4.750754408
minpermdist> distances from newmindist and origin at atom 1 are: 2.315880696 2.209635496
minpermdist> distances from newmindist and origin at atom 1 are: 1.949465273 1.927106304
minpermdist> distances from newmindist and origin at atom 1 are: 3.858509820 3.863567370
minpermdist> distances from newmindist and origin at atom 1 are: 4.023732200 4.015072910
minpermdist> distances from newmindist and origin at atom 1 are: 2.854760783 2.841868460
minpermdist> distances from newmindist and origin at atom 1 are: 3.038608344 3.043257095
minpermdist> distances from newmindist and origin at atom 1 are: 2.093761878 1.996918214
minpermdist> distances from newmindist and origin at atom 1 are: 2.295940862 2.277528094
minpermdist> distances from newmindist and origin at atom 1 are: 3.036191755 2.905879885
minpermdist> distances from newmindist and origin at atom 1 are: 2.652621477 2.588647467
minpermdist> distances from newmindist and origin at atom 1 are: 5.756538805 5.755361007
minpermdist> distances from newmindist and origin at atom 1 are: 5.853002198 5.849898005
minpermdist> distances from newmindist and origin at atom 1 are: 5.390622255 5.345631007
minpermdist> distances from newmindist and origin at atom 1 are: 5.499680136 5.456071727
minpermdist> distances from newmindist and origin at atom 1 are: 5.050453644 5.001574654
minpermdist> distances from newmindist and origin at atom 1 are: 5.165331422 5.117894585
minpermdist> distances from newmindist and origin at atom 1 are: 4.924215423 4.873247090
minpermdist> distances from newmindist and origin at atom 1 are: 6.056769177 6.045182202
minpermdist> distances from newmindist and origin at atom 1 are: 2.151297833 2.139888596
minpermdist> distances from newmindist and origin at atom 1 are: 4.621503910 4.580334139
minpermdist> distances from newmindist and origin at atom 1 are: 5.002725839 4.912092183
minpermdist> distances from newmindist and origin at atom 1 are: 1.779855258 1.755003286
minpermdist> distances from newmindist and origin at atom 1 are: 1.356273477 1.358209304
minpermdist> distances from newmindist and origin at atom 1 are: 4.128531440 4.071992720
minpermdist> distances from newmindist and origin at atom 1 are: 4.259587483 4.216200526
minpermdist> distances from newmindist and origin at atom 1 are: 3.193574867 3.119828112
minpermdist> distances from newmindist and origin at atom 1 are: 3.374720990 3.305227907
minpermdist> distances from newmindist and origin at atom 1 are: 2.534017625 2.372869499
minpermdist> distances from newmindist and origin at atom 1 are: 2.703819216 2.614188139
minpermdist> distances from newmindist and origin at atom 1 are: 2.678380143 2.586227757
minpermdist> distances from newmindist and origin at atom 1 are: 2.232503296 2.220125548
minpermdist> distances from newmindist and origin at atom 1 are: 5.725494366 5.718344924
minpermdist> distances from newmindist and origin at atom 1 are: 5.826981050 5.817667473
minpermdist> distances from newmindist and origin at atom 1 are: 5.579069193 5.491239356
minpermdist> distances from newmindist and origin at atom 1 are: 5.684714185 5.599138316
minpermdist> distances from newmindist and origin at atom 1 are: 5.250684045 5.155920980
minpermdist> distances from newmindist and origin at atom 1 are: 5.361472512 5.269338883
minpermdist> distances from newmindist and origin at atom 1 are: 5.120221947 5.031945757
minpermdist> distances from newmindist and origin at atom 1 are: 1.312820826 1.274608163
Connection established between members of the U set.
>>>>> Path run for ts 16 ...
Plus side of path: 61 steps. Energy= -5778.340903 time= 8.53
Minus side of path: 60 steps. Energy= -5778.366243 time= 8.88
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5778.3409034 5.7680 -5772.5729065 5.7933 -5778.3662427 9.991 1.091 860.306 1.004
*NEW* (Placed in 24) *NEW* (Placed in 25)
minpermdist> distances from newmindist and origin at atom 1 are: 5.896548768 5.820275121
minpermdist> distances from newmindist and origin at atom 1 are: 3.027990588 2.962080628
minpermdist> distances from newmindist and origin at atom 1 are: 4.183488886 4.124010538
minpermdist> distances from newmindist and origin at atom 1 are: 4.578793537 4.489613093
minpermdist> distances from newmindist and origin at atom 1 are: 2.924924785 2.698428878
minpermdist> distances from newmindist and origin at atom 1 are: 2.566430295 2.471781578
minpermdist> distances from newmindist and origin at atom 1 are: 3.590072640 3.537690024
minpermdist> distances from newmindist and origin at atom 1 are: 3.767123875 3.702587769
minpermdist> distances from newmindist and origin at atom 1 are: 2.423352136 2.384286926
minpermdist> distances from newmindist and origin at atom 1 are: 2.694795038 2.621231852
minpermdist> distances from newmindist and origin at atom 1 are: 1.264188024 1.265285569
minpermdist> distances from newmindist and origin at atom 1 are: 1.701696640 1.673483156
minpermdist> distances from newmindist and origin at atom 1 are: 3.344607446 3.292432386
minpermdist> distances from newmindist and origin at atom 1 are: 3.133451583 3.018158972
minpermdist> distances from newmindist and origin at atom 1 are: 5.617490560 5.540965780
minpermdist> distances from newmindist and origin at atom 1 are: 5.716285941 5.639296609
minpermdist> distances from newmindist and origin at atom 1 are: 5.240703269 5.114294354
minpermdist> distances from newmindist and origin at atom 1 are: 5.352682387 5.229433631
minpermdist> distances from newmindist and origin at atom 1 are: 4.890429817 4.754164643
minpermdist> distances from newmindist and origin at atom 1 are: 5.008747495 4.875865160
minpermdist> distances from newmindist and origin at atom 1 are: 4.705596670 4.618694563
minpermdist> distances from newmindist and origin at atom 1 are: 1.699910872 1.544384663
minpermdist> distances from newmindist and origin at atom 1 are: 2.123624591 2.003479389
minpermdist> distances from newmindist and origin at atom 1 are: 5.963678532 5.923246982
minpermdist> distances from newmindist and origin at atom 1 are: 2.787371768 2.750359423
minpermdist> distances from newmindist and origin at atom 1 are: 4.325307278 4.268291680
minpermdist> distances from newmindist and origin at atom 1 are: 4.719484862 4.622457798
minpermdist> distances from newmindist and origin at atom 1 are: 2.558374178 2.465450775
minpermdist> distances from newmindist and origin at atom 1 are: 2.277767088 2.215794164
minpermdist> distances from newmindist and origin at atom 1 are: 3.726746091 3.705169455
minpermdist> distances from newmindist and origin at atom 1 are: 3.923748484 3.862887382
minpermdist> distances from newmindist and origin at atom 1 are: 2.636571741 2.621767411
minpermdist> distances from newmindist and origin at atom 1 are: 2.870610918 2.838914262
minpermdist> distances from newmindist and origin at atom 1 are: 1.815240217 1.671252051
minpermdist> distances from newmindist and origin at atom 1 are: 2.020325848 1.998080826
minpermdist> distances from newmindist and origin at atom 1 are: 3.177093440 3.104916006
minpermdist> distances from newmindist and origin at atom 1 are: 2.831018463 2.811529786
minpermdist> distances from newmindist and origin at atom 1 are: 5.661505041 5.649353125
minpermdist> distances from newmindist and origin at atom 1 are: 5.785819999 5.745826155
minpermdist> distances from newmindist and origin at atom 1 are: 5.326373009 5.231479539
minpermdist> distances from newmindist and origin at atom 1 are: 5.436708232 5.344105070
minpermdist> distances from newmindist and origin at atom 1 are: 4.981658587 4.879828096
minpermdist> distances from newmindist and origin at atom 1 are: 5.127871143 4.998665326
minpermdist> distances from newmindist and origin at atom 1 are: 4.853208003 4.748052379
minpermdist> distances from newmindist and origin at atom 1 are: 1.091107653 1.091863010
minpermdist> distances from newmindist and origin at atom 1 are: 1.735535652 1.678491889
minpermdist> distances from newmindist and origin at atom 1 are: 1.136240233 1.091155464
Connection established between members of the U set.
>>>>> Path run for ts 17 ...
Plus side of path: 56 steps. Energy= -5777.408858 time= 7.84
Minus side of path: 58 steps. Energy= -5778.340903 time= 8.11
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5777.4088575 4.8552 -5772.5536428 5.7873 -5778.3409034 25.612 1.076 859.025 1.006
minpermdist> distances from newmindist and origin at atom 1 are: 0.4508509002 0.2619728447E-05
*NEW* (Placed in 26) Known (#24)
minpermdist> distances from newmindist and origin at atom 1 are: 5.752276913 5.718884903
minpermdist> distances from newmindist and origin at atom 1 are: 3.165429709 3.150338762
minpermdist> distances from newmindist and origin at atom 1 are: 4.002521350 3.978308804
minpermdist> distances from newmindist and origin at atom 1 are: 4.471153751 4.356281140
minpermdist> distances from newmindist and origin at atom 1 are: 2.982856285 2.903989625
minpermdist> distances from newmindist and origin at atom 1 are: 2.745906685 2.694665497
minpermdist> distances from newmindist and origin at atom 1 are: 3.377956269 3.366908196
minpermdist> distances from newmindist and origin at atom 1 are: 3.565329610 3.539595092
minpermdist> distances from newmindist and origin at atom 1 are: 2.147362332 2.126744206
minpermdist> distances from newmindist and origin at atom 1 are: 2.428486399 2.389163765
minpermdist> distances from newmindist and origin at atom 1 are: 0.8022017337 0.6654474743
minpermdist> distances from newmindist and origin at atom 1 are: 1.316990928 1.280238081
minpermdist> distances from newmindist and origin at atom 1 are: 3.528227189 3.463604022
minpermdist> distances from newmindist and origin at atom 1 are: 3.219855842 3.203365130
minpermdist> distances from newmindist and origin at atom 1 are: 5.464548317 5.433564030
minpermdist> distances from newmindist and origin at atom 1 are: 5.575276601 5.533700346
minpermdist> distances from newmindist and origin at atom 1 are: 5.126251143 4.997234410
minpermdist> distances from newmindist and origin at atom 1 are: 5.240402110 5.114888549
minpermdist> distances from newmindist and origin at atom 1 are: 4.768399196 4.628440334
minpermdist> distances from newmindist and origin at atom 1 are: 4.889342234 4.753209496
minpermdist> distances from newmindist and origin at atom 1 are: 4.600641040 4.489019757
minpermdist> distances from newmindist and origin at atom 1 are: 1.908292682 1.882234484
minpermdist> distances from newmindist and origin at atom 1 are: 2.315048639 2.272946799
minpermdist> distances from newmindist and origin at atom 1 are: 1.167084865 1.076751768
minpermdist> distances from newmindist and origin at atom 1 are: 1.532153732 1.532759075
Connection established between members of the U set.
>>>>> Path run for ts 18 ...
Plus side of path: 52 steps. Energy= -5777.640099 time= 7.30
Minus side of path: 61 steps. Energy= -5777.408858 time= 8.99
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5777.6400993 0.69988 -5776.9402181 0.46864 -5777.4088575 22.552 0.664 820.218 1.053
minpermdist> distances from newmindist and origin at atom 1 are: 0.1625164250E-05 0.2170454071E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.4508509002 0.2472958223E-05
Known (#11) Known (#26)
Connection established between members of the U set.
minpermdist> distances from newmindist and origin at atom 1 are: 1.701210461 1.701959230
tryconnect> 160-iteration DNEB run for minima 9_U and 12_U using 8 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 4.321942375
Double-ended search iterations= 160 RMS= 0.0444 Dev= 64.25% S= 3.02 time= 167.47
Following 3 images are candidates for TS: 1 3 7
Converged to TS (number of iterations): 3
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 4
DNEB run yielded 3 true transition state(s) time= 59.25
>>>>> Path run for ts 19 ...
Plus side of path: 58 steps. Energy= -5778.380941 time= 8.06
Minus side of path: 55 steps. Energy= -5776.249978 time= 7.31
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5778.3809409 6.3121 -5772.0688379 4.1811 -5776.2499780 1.229 1.109 855.816 1.010
minpermdist> distances from newmindist and origin at atom 1 are: 0.1887390337E-05 0.2371831487E-05
*NEW* (Placed in 27) Known (#9)
minpermdist> distances from newmindist and origin at atom 1 are: 5.486426015 5.450579587
minpermdist> distances from newmindist and origin at atom 1 are: 3.633197216 3.628035702
minpermdist> distances from newmindist and origin at atom 1 are: 3.604033260 3.576664375
minpermdist> distances from newmindist and origin at atom 1 are: 4.036058874 3.973083187
minpermdist> distances from newmindist and origin at atom 1 are: 3.470203672 3.362987634
minpermdist> distances from newmindist and origin at atom 1 are: 3.294511316 3.271799851
minpermdist> distances from newmindist and origin at atom 1 are: 2.863153348 2.847496109
minpermdist> distances from newmindist and origin at atom 1 are: 3.081098171 3.049266525
minpermdist> distances from newmindist and origin at atom 1 are: 1.108550721 1.108899029
minpermdist> distances from newmindist and origin at atom 1 are: 1.584457859 1.553154962
minpermdist> distances from newmindist and origin at atom 1 are: 1.716159704 1.687624847
minpermdist> distances from newmindist and origin at atom 1 are: 1.325384085 1.287053816
minpermdist> distances from newmindist and origin at atom 1 are: 3.875795539 3.821848167
minpermdist> distances from newmindist and origin at atom 1 are: 3.658368915 3.608664084
minpermdist> distances from newmindist and origin at atom 1 are: 5.167872227 5.134575590
minpermdist> distances from newmindist and origin at atom 1 are: 5.275614326 5.240523258
minpermdist> distances from newmindist and origin at atom 1 are: 4.751290104 4.666949360
minpermdist> distances from newmindist and origin at atom 1 are: 4.874270533 4.793170460
minpermdist> distances from newmindist and origin at atom 1 are: 4.362165323 4.268207080
minpermdist> distances from newmindist and origin at atom 1 are: 4.494767499 4.403969248
minpermdist> distances from newmindist and origin at atom 1 are: 4.178183810 4.117301253
minpermdist> distances from newmindist and origin at atom 1 are: 2.649310559 2.614902873
minpermdist> distances from newmindist and origin at atom 1 are: 2.944382215 2.915698050
minpermdist> distances from newmindist and origin at atom 1 are: 2.152864151 2.107704373
minpermdist> distances from newmindist and origin at atom 1 are: 2.411746151 2.373143675
minpermdist> distances from newmindist and origin at atom 1 are: 1.864287324 1.811558180
Connection established between members of the U set.
>>>>> Path run for ts 20 ...
Plus side of path: 55 steps. Energy= -5778.377668 time= 7.60
Minus side of path: 56 steps. Energy= -5778.380941 time= 7.80
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5778.3776681 5.7229 -5772.6547451 5.7262 -5778.3809409 1.203 1.090 860.258 1.004
minpermdist> distances from newmindist and origin at atom 1 are: 0.1922018897E-05 0.2092794443E-05
*NEW* (Placed in 28) Known (#27)
minpermdist> distances from newmindist and origin at atom 1 are: 5.594604888 5.559410055
minpermdist> distances from newmindist and origin at atom 1 are: 3.464377126 3.455852138
minpermdist> distances from newmindist and origin at atom 1 are: 3.767339705 3.740999578
minpermdist> distances from newmindist and origin at atom 1 are: 4.182119826 4.121074332
minpermdist> distances from newmindist and origin at atom 1 are: 3.293140114 3.177764512
minpermdist> distances from newmindist and origin at atom 1 are: 3.107394748 3.081435728
minpermdist> distances from newmindist and origin at atom 1 are: 3.064933689 3.051134191
minpermdist> distances from newmindist and origin at atom 1 are: 3.269582985 3.240124917
minpermdist> distances from newmindist and origin at atom 1 are: 1.554698187 1.555759600
minpermdist> distances from newmindist and origin at atom 1 are: 1.923461350 1.898022413
minpermdist> distances from newmindist and origin at atom 1 are: 1.326953173 1.288484589
minpermdist> distances from newmindist and origin at atom 1 are: 0.6833100761 0.6838147587
minpermdist> distances from newmindist and origin at atom 1 are: 3.718054909 3.659965258
minpermdist> distances from newmindist and origin at atom 1 are: 3.490748233 3.435999709
minpermdist> distances from newmindist and origin at atom 1 are: 5.282511808 5.249593627
minpermdist> distances from newmindist and origin at atom 1 are: 5.387805822 5.353311931
minpermdist> distances from newmindist and origin at atom 1 are: 4.876325669 4.793616752
minpermdist> distances from newmindist and origin at atom 1 are: 4.996378808 4.916552395
minpermdist> distances from newmindist and origin at atom 1 are: 4.497719523 4.406509760
minpermdist> distances from newmindist and origin at atom 1 are: 4.626536955 4.538174903
minpermdist> distances from newmindist and origin at atom 1 are: 4.319622372 4.260438043
minpermdist> distances from newmindist and origin at atom 1 are: 2.391644132 2.372972957
minpermdist> distances from newmindist and origin at atom 1 are: 2.733626474 2.700640729
minpermdist> distances from newmindist and origin at atom 1 are: 1.830464600 1.803742821
minpermdist> distances from newmindist and origin at atom 1 are: 2.153277714 2.107822469
minpermdist> distances from newmindist and origin at atom 1 are: 1.479623416 1.446105618
minpermdist> distances from newmindist and origin at atom 1 are: 1.090192993 1.090887851
Connection established between members of the U set.
>>>>> Path run for ts 21 ...
Plus side of path: 59 steps. Energy= -5777.641462 time= 8.62
Minus side of path: 53 steps. Energy= -5778.377668 time= 7.68
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5777.6414622 0.17022 -5777.4712470 0.90642 -5778.3776681 9.806 0.683 794.890 1.087
minpermdist> distances from newmindist and origin at atom 1 are: 0.1792483051E-05 0.2303174790E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.1978965789E-05 0.2254183557E-05
Known (#12) Known (#28)
Connection established between members of the U set.
minpermdist> distances from newmindist and origin at atom 1 are: 2.385423471 2.389768342
tryconnect> 220-iteration DNEB run for minima 7_U and 10_U using 11 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 7.761587555
Double-ended search iterations= 220 RMS= 0.1130 Dev= 58.28% S= 5.42 time= 326.18
Following 4 images are candidates for TS: 1 3 5 10
Converged to TS (number of iterations): 8
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
DNEB run yielded 4 true transition state(s) time= 92.77
>>>>> Path run for ts 22 ...
Plus side of path: 53 steps. Energy= -5776.409050 time= 7.58
Minus side of path: 54 steps. Energy= -5776.406966 time= 7.56
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5776.4090495 5.2247 -5771.1843328 5.2226 -5776.4069664 1.184 1.073 860.576 1.004
*NEW* (Placed in 29) *NEW* (Placed in 30)
minpermdist> distances from newmindist and origin at atom 1 are: 4.886226022 4.878728608
minpermdist> distances from newmindist and origin at atom 1 are: 4.176400456 4.181953646
minpermdist> distances from newmindist and origin at atom 1 are: 2.656600137 2.638112305
minpermdist> distances from newmindist and origin at atom 1 are: 3.210942087 3.147629154
minpermdist> distances from newmindist and origin at atom 1 are: 4.055184405 4.000804147
minpermdist> distances from newmindist and origin at atom 1 are: 4.062584113 4.055293597
minpermdist> distances from newmindist and origin at atom 1 are: 1.519061820 1.520453779
minpermdist> distances from newmindist and origin at atom 1 are: 1.890902528 1.864192101
minpermdist> distances from newmindist and origin at atom 1 are: 2.153276064 2.130372349
minpermdist> distances from newmindist and origin at atom 1 are: 1.835305268 1.837273884
minpermdist> distances from newmindist and origin at atom 1 are: 2.944614458 2.928945578
minpermdist> distances from newmindist and origin at atom 1 are: 2.717376659 2.718718640
minpermdist> distances from newmindist and origin at atom 1 are: 4.356410860 4.271597080
minpermdist> distances from newmindist and origin at atom 1 are: 4.115953206 4.081917044
minpermdist> distances from newmindist and origin at atom 1 are: 4.526524931 4.525396693
minpermdist> distances from newmindist and origin at atom 1 are: 4.649433343 4.644952223
minpermdist> distances from newmindist and origin at atom 1 are: 4.047132205 3.987868639
minpermdist> distances from newmindist and origin at atom 1 are: 4.190533580 4.134997625
minpermdist> distances from newmindist and origin at atom 1 are: 3.584027658 3.513332127
minpermdist> distances from newmindist and origin at atom 1 are: 3.744243167 3.677619435
minpermdist> distances from newmindist and origin at atom 1 are: 3.387755658 3.328099161
minpermdist> distances from newmindist and origin at atom 1 are: 3.556847197 3.545779928
minpermdist> distances from newmindist and origin at atom 1 are: 3.782201778 3.772905909
minpermdist> distances from newmindist and origin at atom 1 are: 3.201315750 3.187950211
minpermdist> distances from newmindist and origin at atom 1 are: 3.383667134 3.372092347
minpermdist> distances from newmindist and origin at atom 1 are: 3.015487949 3.000622443
minpermdist> distances from newmindist and origin at atom 1 are: 2.422944995 2.402550333
minpermdist> distances from newmindist and origin at atom 1 are: 2.659074486 2.640844243
minpermdist> distances from newmindist and origin at atom 1 are: 4.768325088 4.761716927
minpermdist> distances from newmindist and origin at atom 1 are: 4.498197325 4.319673593
minpermdist> distances from newmindist and origin at atom 1 are: 2.432054892 2.412354264
minpermdist> distances from newmindist and origin at atom 1 are: 3.027316633 2.960890174
minpermdist> distances from newmindist and origin at atom 1 are: 4.196398674 4.144534270
minpermdist> distances from newmindist and origin at atom 1 are: 4.203620801 4.196983539
minpermdist> distances from newmindist and origin at atom 1 are: 1.081130952 1.081921473
minpermdist> distances from newmindist and origin at atom 1 are: 1.560635372 1.527729656
minpermdist> distances from newmindist and origin at atom 1 are: 2.405576679 2.385852592
minpermdist> distances from newmindist and origin at atom 1 are: 2.125395412 2.128196395
minpermdist> distances from newmindist and origin at atom 1 are: 3.117119667 3.119866293
minpermdist> distances from newmindist and origin at atom 1 are: 2.921065618 2.923452401
minpermdist> distances from newmindist and origin at atom 1 are: 4.544785339 4.406798718
minpermdist> distances from newmindist and origin at atom 1 are: 4.255588861 4.223044910
minpermdist> distances from newmindist and origin at atom 1 are: 4.396738729 4.397656895
minpermdist> distances from newmindist and origin at atom 1 are: 4.523483146 4.520508932
minpermdist> distances from newmindist and origin at atom 1 are: 3.902059981 3.842146570
minpermdist> distances from newmindist and origin at atom 1 are: 4.050273489 3.994633507
minpermdist> distances from newmindist and origin at atom 1 are: 3.420343395 3.347094002
minpermdist> distances from newmindist and origin at atom 1 are: 3.587475326 3.519077560
minpermdist> distances from newmindist and origin at atom 1 are: 3.213709661 3.151736574
minpermdist> distances from newmindist and origin at atom 1 are: 3.717283016 3.707831828
minpermdist> distances from newmindist and origin at atom 1 are: 3.971598812 3.924983646
minpermdist> distances from newmindist and origin at atom 1 are: 3.378873108 3.367567448
minpermdist> distances from newmindist and origin at atom 1 are: 3.551982834 3.542380131
minpermdist> distances from newmindist and origin at atom 1 are: 3.200116850 3.187308572
minpermdist> distances from newmindist and origin at atom 1 are: 2.649694844 2.631893264
minpermdist> distances from newmindist and origin at atom 1 are: 2.867001516 2.851139041
minpermdist> distances from newmindist and origin at atom 1 are: 1.072581173 1.073112952
Connection established between members of the U set.
>>>>> Path run for ts 23 ...
Plus side of path: 53 steps. Energy= -5776.412961 time= 7.28
Minus side of path: 53 steps. Energy= -5776.409050 time= 7.54
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5776.4129610 5.8244 -5770.5885152 5.8205 -5776.4090495 1.205 1.092 860.284 1.004
minpermdist> distances from newmindist and origin at atom 1 are: 0.2022622135E-05 0.2738459571E-05
*NEW* (Placed in 31) Known (#29)
minpermdist> distances from newmindist and origin at atom 1 are: 5.006236369 4.998907953
minpermdist> distances from newmindist and origin at atom 1 are: 4.030738696 4.033827658
minpermdist> distances from newmindist and origin at atom 1 are: 2.872661743 2.855276093
minpermdist> distances from newmindist and origin at atom 1 are: 3.391095674 3.330833567
minpermdist> distances from newmindist and origin at atom 1 are: 3.905182317 3.846888176
minpermdist> distances from newmindist and origin at atom 1 are: 3.912661930 3.903580092
minpermdist> distances from newmindist and origin at atom 1 are: 1.869908906 1.872234297
minpermdist> distances from newmindist and origin at atom 1 are: 2.183003524 2.160556598
minpermdist> distances from newmindist and origin at atom 1 are: 1.855671473 1.829707563
minpermdist> distances from newmindist and origin at atom 1 are: 1.475331154 1.478068153
minpermdist> distances from newmindist and origin at atom 1 are: 2.714591285 2.715749526
minpermdist> distances from newmindist and origin at atom 1 are: 2.486056838 2.487396081
minpermdist> distances from newmindist and origin at atom 1 are: 4.277212198 4.128134184
minpermdist> distances from newmindist and origin at atom 1 are: 3.968460035 3.930837710
minpermdist> distances from newmindist and origin at atom 1 are: 4.666917058 4.654641856
minpermdist> distances from newmindist and origin at atom 1 are: 4.775353209 4.770922841
minpermdist> distances from newmindist and origin at atom 1 are: 4.191943754 4.134156550
minpermdist> distances from newmindist and origin at atom 1 are: 4.330760403 4.276279374
minpermdist> distances from newmindist and origin at atom 1 are: 3.746278714 3.678535577
minpermdist> distances from newmindist and origin at atom 1 are: 3.899973686 3.835852732
minpermdist> distances from newmindist and origin at atom 1 are: 3.559162910 3.502050512
minpermdist> distances from newmindist and origin at atom 1 are: 3.384568703 3.371569535
minpermdist> distances from newmindist and origin at atom 1 are: 3.662614959 3.609508764
minpermdist> distances from newmindist and origin at atom 1 are: 3.008463988 2.993244179
minpermdist> distances from newmindist and origin at atom 1 are: 3.202338035 3.188759141
minpermdist> distances from newmindist and origin at atom 1 are: 2.809494282 2.792519949
minpermdist> distances from newmindist and origin at atom 1 are: 2.163031246 2.140523660
minpermdist> distances from newmindist and origin at atom 1 are: 2.422272711 2.401952852
minpermdist> distances from newmindist and origin at atom 1 are: 1.092018463 1.092686759
minpermdist> distances from newmindist and origin at atom 1 are: 1.530292678 1.531566974
Connection established between members of the U set.
>>>>> Path run for ts 24 ...
Plus side of path: 58 steps. Energy= -5776.411260 time= 7.95
Minus side of path: 57 steps. Energy= -5776.412961 time= 8.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5776.4112596 5.7550 -5770.6563043 5.7567 -5776.4129610 1.188 1.080 860.568 1.004
minpermdist> distances from newmindist and origin at atom 1 are: 0.1306676808E-05 0.1645088465E-05
*NEW* (Placed in 32) Known (#31)
minpermdist> distances from newmindist and origin at atom 1 are: 5.123835779 5.116144583
minpermdist> distances from newmindist and origin at atom 1 are: 4.085184937 3.884930905
minpermdist> distances from newmindist and origin at atom 1 are: 3.073373023 3.056901596
minpermdist> distances from newmindist and origin at atom 1 are: 3.561645146 3.504480784
minpermdist> distances from newmindist and origin at atom 1 are: 3.817664051 3.690515658
minpermdist> distances from newmindist and origin at atom 1 are: 3.799080957 3.749590451
minpermdist> distances from newmindist and origin at atom 1 are: 2.163280663 2.166985527
minpermdist> distances from newmindist and origin at atom 1 are: 2.439520972 2.420347948
minpermdist> distances from newmindist and origin at atom 1 are: 1.509299857 1.477563962
minpermdist> distances from newmindist and origin at atom 1 are: 1.006896852 1.009875891
minpermdist> distances from newmindist and origin at atom 1 are: 2.492135594 2.492994038
minpermdist> distances from newmindist and origin at atom 1 are: 2.240660467 2.241999713
minpermdist> distances from newmindist and origin at atom 1 are: 4.098557580 3.982236118
minpermdist> distances from newmindist and origin at atom 1 are: 3.815633892 3.777460059
minpermdist> distances from newmindist and origin at atom 1 are: 4.782700399 4.780099724
minpermdist> distances from newmindist and origin at atom 1 are: 4.898564835 4.893382386
minpermdist> distances from newmindist and origin at atom 1 are: 4.331828912 4.275085889
minpermdist> distances from newmindist and origin at atom 1 are: 4.466452178 4.412663405
minpermdist> distances from newmindist and origin at atom 1 are: 3.901594550 3.836388301
minpermdist> distances from newmindist and origin at atom 1 are: 4.049447366 3.987358347
minpermdist> distances from newmindist and origin at atom 1 are: 3.722165527 3.667605790
minpermdist> distances from newmindist and origin at atom 1 are: 3.205932815 3.192018746
minpermdist> distances from newmindist and origin at atom 1 are: 3.498314776 3.442683096
minpermdist> distances from newmindist and origin at atom 1 are: 2.810213660 2.793691803
minpermdist> distances from newmindist and origin at atom 1 are: 3.013194292 2.998300271
minpermdist> distances from newmindist and origin at atom 1 are: 2.595337231 2.576793092
minpermdist> distances from newmindist and origin at atom 1 are: 1.874080453 1.848532333
minpermdist> distances from newmindist and origin at atom 1 are: 2.168568225 2.145886277
minpermdist> distances from newmindist and origin at atom 1 are: 1.534829759 1.536287845
minpermdist> distances from newmindist and origin at atom 1 are: 1.872103346 1.874275535
minpermdist> distances from newmindist and origin at atom 1 are: 1.079561067 1.080214409
Connection established between members of the U set.
>>>>> Path run for ts 25 ...
Plus side of path: 58 steps. Energy= -5776.207472 time= 8.84
Minus side of path: 70 steps. Energy= -5776.411260 time= 10.61
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5776.2074725 0.84025 -5775.3672187 1.0440 -5776.4112596 1.104 1.007 856.826 1.008
minpermdist> distances from newmindist and origin at atom 1 are: 0.1511118156E-05 0.1707183789E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.9976867486E-06 0.1296540282E-05
Known (#10) Known (#32)
Connection established between members of the U set.
minpermdist> distances from newmindist and origin at atom 1 are: 1.864352865 1.866079866
tryconnect> 180-iteration DNEB run for minima 3_U and 8_U using 9 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 4.764941469
Double-ended search iterations= 180 RMS= 0.0231 Dev= 38.54% S= 3.65 time= 213.29
Following 2 images are candidates for TS: 5 7
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 4
DNEB run yielded 2 true transition state(s) time= 34.08
>>>>> Path run for ts 26 ...
Plus side of path: 51 steps. Energy= -5776.356721 time= 7.13
Minus side of path: 68 steps. Energy= -5775.553222 time= 11.18
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5776.3567209 2.5167 -5773.8399863 1.7132 -5775.5532225 1.086 1.007 838.013 1.031
*NEW* (Placed in 33) *NEW* (Placed in 34)
minpermdist> distances from newmindist and origin at atom 1 are: 4.405629697 4.385922357
minpermdist> distances from newmindist and origin at atom 1 are: 4.780262304 4.699327174
minpermdist> distances from newmindist and origin at atom 1 are: 1.596203131 1.565114432
minpermdist> distances from newmindist and origin at atom 1 are: 2.341285415 2.320450268
minpermdist> distances from newmindist and origin at atom 1 are: 4.719772753 4.540788323
minpermdist> distances from newmindist and origin at atom 1 are: 4.683659217 4.589530585
minpermdist> distances from newmindist and origin at atom 1 are: 1.492581379 1.459523581
minpermdist> distances from newmindist and origin at atom 1 are: 0.9824178471 0.9829076198
minpermdist> distances from newmindist and origin at atom 1 are: 3.036782014 3.003821059
minpermdist> distances from newmindist and origin at atom 1 are: 2.816446945 2.799715814
minpermdist> distances from newmindist and origin at atom 1 are: 3.627262574 3.614677756
minpermdist> distances from newmindist and origin at atom 1 are: 3.460022517 3.446517005
minpermdist> distances from newmindist and origin at atom 1 are: 4.950752928 4.781617119
minpermdist> distances from newmindist and origin at atom 1 are: 4.698135317 4.613520790
minpermdist> distances from newmindist and origin at atom 1 are: 4.004878304 3.991256802
minpermdist> distances from newmindist and origin at atom 1 are: 4.142850604 4.125825770
minpermdist> distances from newmindist and origin at atom 1 are: 3.393416125 3.368303329
minpermdist> distances from newmindist and origin at atom 1 are: 3.563129956 3.541233357
minpermdist> distances from newmindist and origin at atom 1 are: 2.829305917 2.794427305
minpermdist> distances from newmindist and origin at atom 1 are: 3.012760825 2.998331853
minpermdist> distances from newmindist and origin at atom 1 are: 2.575646140 2.557150961
minpermdist> distances from newmindist and origin at atom 1 are: 4.179329033 4.133276521
minpermdist> distances from newmindist and origin at atom 1 are: 4.431489331 4.330709881
minpermdist> distances from newmindist and origin at atom 1 are: 3.880746676 3.830288428
minpermdist> distances from newmindist and origin at atom 1 are: 4.033128004 3.985482861
minpermdist> distances from newmindist and origin at atom 1 are: 3.726020569 3.672837891
minpermdist> distances from newmindist and origin at atom 1 are: 3.234186148 3.203250281
minpermdist> distances from newmindist and origin at atom 1 are: 3.414375137 3.385346898
minpermdist> distances from newmindist and origin at atom 1 are: 2.131310190 2.107350052
minpermdist> distances from newmindist and origin at atom 1 are: 1.843937522 1.816392940
minpermdist> distances from newmindist and origin at atom 1 are: 2.394451484 2.373436940
minpermdist> distances from newmindist and origin at atom 1 are: 2.630695690 2.612132746
minpermdist> distances from newmindist and origin at atom 1 are: 4.280808057 4.259133745
minpermdist> distances from newmindist and origin at atom 1 are: 4.833406804 4.805595428
minpermdist> distances from newmindist and origin at atom 1 are: 1.197932617 1.199429056
minpermdist> distances from newmindist and origin at atom 1 are: 2.120147405 2.096183591
minpermdist> distances from newmindist and origin at atom 1 are: 4.829748690 4.654189971
minpermdist> distances from newmindist and origin at atom 1 are: 4.743743726 4.704768962
minpermdist> distances from newmindist and origin at atom 1 are: 1.822706859 1.798220553
minpermdist> distances from newmindist and origin at atom 1 are: 1.435563466 1.438285373
minpermdist> distances from newmindist and origin at atom 1 are: 3.212575901 3.181280384
minpermdist> distances from newmindist and origin at atom 1 are: 3.005373763 2.989222362
minpermdist> distances from newmindist and origin at atom 1 are: 3.775901538 3.762712651
minpermdist> distances from newmindist and origin at atom 1 are: 3.615300522 3.601483559
minpermdist> distances from newmindist and origin at atom 1 are: 5.058709892 4.892660772
minpermdist> distances from newmindist and origin at atom 1 are: 4.808157293 4.725029486
minpermdist> distances from newmindist and origin at atom 1 are: 3.868599487 3.851257554
minpermdist> distances from newmindist and origin at atom 1 are: 4.010721466 3.990743834
minpermdist> distances from newmindist and origin at atom 1 are: 3.232546508 3.203701207
minpermdist> distances from newmindist and origin at atom 1 are: 3.410544399 3.384678871
minpermdist> distances from newmindist and origin at atom 1 are: 2.633205711 2.594634752
minpermdist> distances from newmindist and origin at atom 1 are: 2.847913901 2.812996191
minpermdist> distances from newmindist and origin at atom 1 are: 2.359006084 2.337500656
minpermdist> distances from newmindist and origin at atom 1 are: 4.306854528 4.260895857
minpermdist> distances from newmindist and origin at atom 1 are: 4.552456285 4.453391662
minpermdist> distances from newmindist and origin at atom 1 are: 4.017654981 3.967496684
minpermdist> distances from newmindist and origin at atom 1 are: 4.165149680 4.117406532
minpermdist> distances from newmindist and origin at atom 1 are: 3.868017565 3.815639087
minpermdist> distances from newmindist and origin at atom 1 are: 3.400345350 3.370563604
minpermdist> distances from newmindist and origin at atom 1 are: 3.572396863 3.543895457
minpermdist> distances from newmindist and origin at atom 1 are: 2.374891388 2.353982029
minpermdist> distances from newmindist and origin at atom 1 are: 2.120346659 2.098000725
minpermdist> distances from newmindist and origin at atom 1 are: 2.613870337 2.594654695
minpermdist> distances from newmindist and origin at atom 1 are: 2.832077111 2.814488362
minpermdist> distances from newmindist and origin at atom 1 are: 1.007493004 1.009143830
Connection established between members of the U set.
>>>>> Path run for ts 27 ...
Plus side of path: 62 steps. Energy= -5777.328844 time= 8.97
Minus side of path: 48 steps. Energy= -5776.356721 time= 7.08
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5777.3288438 1.3412 -5775.9876759 0.36904 -5776.3567209 1.048 0.982 852.096 1.014
minpermdist> distances from newmindist and origin at atom 1 are: 0.1800432837E-05 0.1933301978E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.2346941807E-05 0.2482179862E-05
Known (#8) Known (#33)
Connection established between members of the U set.
minpermdist> distances from newmindist and origin at atom 1 are: 1.522730286 1.524157121
tryconnect> 140-iteration DNEB run for minima 17_U and 20_U using 7 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 2.653297705
Double-ended search iterations= 140 RMS= 0.1360 Dev= 72.86% S= 2.90 time= 128.92
Following 2 images are candidates for TS: 1 3
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 6
DNEB run yielded 2 true transition state(s) time= 42.56
>>>>> Path run for ts 28 ...
Plus side of path: 56 steps. Energy= -5768.757326 time= 7.56
Minus side of path: 55 steps. Energy= -5768.755309 time= 7.72
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.7573260 5.6484 -5763.1089465 5.6464 -5768.7553094 1.185 1.077 860.579 1.004
minpermdist> distances from newmindist and origin at atom 1 are: 0.9362907497E-06 0.9961375264E-06
*NEW* (Placed in 35) Known (#17)
minpermdist> distances from newmindist and origin at atom 1 are: 3.199909784 3.119948131
minpermdist> distances from newmindist and origin at atom 1 are: 5.752088927 5.679602303
minpermdist> distances from newmindist and origin at atom 1 are: 2.787316708 2.697143023
minpermdist> distances from newmindist and origin at atom 1 are: 2.152040262 2.131556198
minpermdist> distances from newmindist and origin at atom 1 are: 5.766105801 5.550557265
minpermdist> distances from newmindist and origin at atom 1 are: 5.748026063 5.601979228
minpermdist> distances from newmindist and origin at atom 1 are: 3.573537451 3.522405787
minpermdist> distances from newmindist and origin at atom 1 are: 3.375513944 3.349992386
minpermdist> distances from newmindist and origin at atom 1 are: 4.457729823 4.401589734
minpermdist> distances from newmindist and origin at atom 1 are: 4.310989533 4.264244639
minpermdist> distances from newmindist and origin at atom 1 are: 4.888617287 4.836816819
minpermdist> distances from newmindist and origin at atom 1 are: 4.765854043 4.712769837
minpermdist> distances from newmindist and origin at atom 1 are: 6.021393719 5.781945396
minpermdist> distances from newmindist and origin at atom 1 are: 5.773467924 5.637478573
minpermdist> distances from newmindist and origin at atom 1 are: 2.623795490 2.550597748
minpermdist> distances from newmindist and origin at atom 1 are: 2.828243639 2.757944447
minpermdist> distances from newmindist and origin at atom 1 are: 1.076705440 1.077418496
minpermdist> distances from newmindist and origin at atom 1 are: 1.529672609 1.531601807
minpermdist> distances from newmindist and origin at atom 1 are: 1.521482304 1.522917242
minpermdist> distances from newmindist and origin at atom 1 are: 1.077521260 1.078189481
minpermdist> distances from newmindist and origin at atom 1 are: 1.889720432 1.865125257
minpermdist> distances from newmindist and origin at atom 1 are: 5.327418975 5.233445643
minpermdist> distances from newmindist and origin at atom 1 are: 5.536204224 5.381778261
minpermdist> distances from newmindist and origin at atom 1 are: 5.096589676 4.997001209
minpermdist> distances from newmindist and origin at atom 1 are: 5.213834737 5.116882859
minpermdist> distances from newmindist and origin at atom 1 are: 4.979141107 4.877280688
minpermdist> distances from newmindist and origin at atom 1 are: 4.591807734 4.537375638
minpermdist> distances from newmindist and origin at atom 1 are: 4.720976109 4.667691904
minpermdist> distances from newmindist and origin at atom 1 are: 3.885290774 3.835371557
minpermdist> distances from newmindist and origin at atom 1 are: 3.734301695 3.683637246
minpermdist> distances from newmindist and origin at atom 1 are: 4.035713473 3.987288647
minpermdist> distances from newmindist and origin at atom 1 are: 4.180639529 4.133208895
minpermdist> distances from newmindist and origin at atom 1 are: 3.214658022 3.186367111
minpermdist> distances from newmindist and origin at atom 1 are: 3.043988214 3.012215196
Connection established between members of the U set.
>>>>> Path run for ts 29 ...
Plus side of path: 54 steps. Energy= -5768.757391 time= 7.22
Minus side of path: 56 steps. Energy= -5768.757326 time= 7.43
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.7573910 5.7654 -5762.9919974 5.7653 -5768.7573260 26.472 1.078 860.625 1.004
minpermdist> distances from newmindist and origin at atom 1 are: 0.1851683424E-05 0.2359318707E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.1454680714E-05 0.1571936197E-05
Known (#20) Known (#35)
Connection established between members of the U set.
minpermdist> distances from newmindist and origin at atom 1 are: 2.136091236 2.042514078
tryconnect> 200-iteration DNEB run for minima 15_U and 18_U using 10 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 5.253347969
Double-ended search iterations= 200 RMS= 0.2164 Dev= 53.38% S= 8.40 time= 269.89
Following 3 images are candidates for TS: 2 4 9
Converged to TS (number of iterations): 13
Converged to TS (number of iterations): 12
bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
Converged to TS (number of iterations): 31
DNEB run yielded 3 true transition state(s) time= 378.67
>>>>> Path run for ts 30 ...
Plus side of path: 94 steps. Energy= -5768.751100 time= 14.42
Minus side of path: 49 steps. Energy= -5768.108425 time= 7.17
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.7511003 0.73451 -5768.0165884 0.91837E-01 -5768.1084253 9.334 0.779 348.742 2.477
minpermdist> distances from newmindist and origin at atom 1 are: 0.7808966658 0.2414399130E-05
Known (#18) *NEW* (Placed in 36)
minpermdist> distances from newmindist and origin at atom 1 are: 2.642257627 2.464249469
minpermdist> distances from newmindist and origin at atom 1 are: 5.909582969 5.813350424
minpermdist> distances from newmindist and origin at atom 1 are: 3.165766241 3.089158535
minpermdist> distances from newmindist and origin at atom 1 are: 2.803780469 2.734833324
minpermdist> distances from newmindist and origin at atom 1 are: 5.942901924 5.690120344
minpermdist> distances from newmindist and origin at atom 1 are: 5.859080538 5.752302403
minpermdist> distances from newmindist and origin at atom 1 are: 3.894300158 3.797358145
minpermdist> distances from newmindist and origin at atom 1 are: 3.699608640 3.637633541
minpermdist> distances from newmindist and origin at atom 1 are: 4.721124598 4.625895391
minpermdist> distances from newmindist and origin at atom 1 are: 4.582499627 4.494888596
minpermdist> distances from newmindist and origin at atom 1 are: 5.116117310 5.037101798
minpermdist> distances from newmindist and origin at atom 1 are: 4.998939653 4.918286484
minpermdist> distances from newmindist and origin at atom 1 are: 6.165384959 5.923839618
minpermdist> distances from newmindist and origin at atom 1 are: 5.935754910 5.778095494
minpermdist> distances from newmindist and origin at atom 1 are: 1.959320882 1.715109833
minpermdist> distances from newmindist and origin at atom 1 are: 2.220618576 2.006426095
minpermdist> distances from newmindist and origin at atom 1 are: 1.506791183 1.327656261
minpermdist> distances from newmindist and origin at atom 1 are: 0.8413779396 0.7788526601
minpermdist> distances from newmindist and origin at atom 1 are: 2.404606837 2.299486762
minpermdist> distances from newmindist and origin at atom 1 are: 2.146505699 2.026364560
minpermdist> distances from newmindist and origin at atom 1 are: 2.613651302 2.538208103
minpermdist> distances from newmindist and origin at atom 1 are: 5.527008050 5.408708828
minpermdist> distances from newmindist and origin at atom 1 are: 5.719751021 5.543479277
minpermdist> distances from newmindist and origin at atom 1 are: 5.304435396 5.179768024
minpermdist> distances from newmindist and origin at atom 1 are: 5.417390379 5.295547094
minpermdist> distances from newmindist and origin at atom 1 are: 5.191092896 5.064011413
minpermdist> distances from newmindist and origin at atom 1 are: 4.850781197 4.758020149
minpermdist> distances from newmindist and origin at atom 1 are: 4.974142301 4.883083408
minpermdist> distances from newmindist and origin at atom 1 are: 4.183616002 4.090015334
minpermdist> distances from newmindist and origin at atom 1 are: 4.043032038 3.947816794
minpermdist> distances from newmindist and origin at atom 1 are: 4.324512900 4.233363124
minpermdist> distances from newmindist and origin at atom 1 are: 4.460823762 4.371627578
minpermdist> distances from newmindist and origin at atom 1 are: 3.556458504 3.490076490
minpermdist> distances from newmindist and origin at atom 1 are: 3.403199164 3.331041592
minpermdist> distances from newmindist and origin at atom 1 are: 1.856558835 1.715271917
Connection established between members of the U set.
>>>>> Path run for ts 31 ...
Plus side of path: 63 steps. Energy= -5768.573086 time= 8.87
Minus side of path: 67 steps. Energy= -5768.751100 time= 10.26
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.5730862 2.9983 -5765.5747552 3.1763 -5768.7511003 18.774 1.055 853.471 1.012
minpermdist> distances from newmindist and origin at atom 1 are: 0.1715964496E-05 0.1937251843E-05
*NEW* (Placed in 37) Known (#18)
minpermdist> distances from newmindist and origin at atom 1 are: 2.778644076 2.687625699
minpermdist> distances from newmindist and origin at atom 1 are: 6.172561987 5.981523890
minpermdist> distances from newmindist and origin at atom 1 are: 3.310131205 3.285858291
minpermdist> distances from newmindist and origin at atom 1 are: 2.850188293 2.839463583
minpermdist> distances from newmindist and origin at atom 1 are: 5.992388499 5.857739386
minpermdist> distances from newmindist and origin at atom 1 are: 5.976263066 5.907895761
minpermdist> distances from newmindist and origin at atom 1 are: 4.045638468 3.993890818
minpermdist> distances from newmindist and origin at atom 1 are: 3.859417828 3.842719711
minpermdist> distances from newmindist and origin at atom 1 are: 4.867484154 4.787353514
minpermdist> distances from newmindist and origin at atom 1 are: 4.712551111 4.661455845
minpermdist> distances from newmindist and origin at atom 1 are: 5.283875625 5.188931802
minpermdist> distances from newmindist and origin at atom 1 are: 5.120478786 5.073136481
minpermdist> distances from newmindist and origin at atom 1 are: 6.346870466 6.081379961
minpermdist> distances from newmindist and origin at atom 1 are: 6.135762519 5.943160495
minpermdist> distances from newmindist and origin at atom 1 are: 1.848431849 1.738226549
minpermdist> distances from newmindist and origin at atom 1 are: 2.382995119 2.275758067
minpermdist> distances from newmindist and origin at atom 1 are: 1.506948379 1.508192554
minpermdist> distances from newmindist and origin at atom 1 are: 1.055269289 1.055818368
minpermdist> distances from newmindist and origin at atom 1 are: 2.404799503 2.410100384
minpermdist> distances from newmindist and origin at atom 1 are: 2.145877129 2.149591825
minpermdist> distances from newmindist and origin at atom 1 are: 2.659631880 2.646499272
minpermdist> distances from newmindist and origin at atom 1 are: 5.673929398 5.559964020
minpermdist> distances from newmindist and origin at atom 1 are: 5.782881237 5.699893993
minpermdist> distances from newmindist and origin at atom 1 are: 5.457529102 5.337562498
minpermdist> distances from newmindist and origin at atom 1 are: 5.567524965 5.450011930
minpermdist> distances from newmindist and origin at atom 1 are: 5.347766596 5.225759301
minpermdist> distances from newmindist and origin at atom 1 are: 4.990198782 4.912027574
minpermdist> distances from newmindist and origin at atom 1 are: 5.109639907 5.032533056
minpermdist> distances from newmindist and origin at atom 1 are: 4.324856467 4.272434127
minpermdist> distances from newmindist and origin at atom 1 are: 4.188960413 4.136722264
minpermdist> distances from newmindist and origin at atom 1 are: 4.461004479 4.409380030
minpermdist> distances from newmindist and origin at atom 1 are: 4.593182557 4.541839984
minpermdist> distances from newmindist and origin at atom 1 are: 3.720395900 3.700999660
minpermdist> distances from newmindist and origin at atom 1 are: 3.575097356 3.551835632
minpermdist> distances from newmindist and origin at atom 1 are: 1.857285705 1.859785548
minpermdist> distances from newmindist and origin at atom 1 are: 1.329733234 1.291803994
Connection established between members of the U set.
>>>>> Path run for ts 32 ...
Plus side of path: 70 steps. Energy= -5768.944584 time= 10.38
Minus side of path: 113 steps. Energy= -5768.751100 time= 16.55
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.9445842 0.89976 -5768.0448273 0.70627 -5768.7511003 18.788 1.376 421.662 2.049
minpermdist> distances from newmindist and origin at atom 1 are: 0.7808966658 0.2319924561E-05
*NEW* (Placed in 38) Known (#18)
minpermdist> distances from newmindist and origin at atom 1 are: 3.022976178 2.941353956
minpermdist> distances from newmindist and origin at atom 1 are: 6.244470938 5.980261734
minpermdist> distances from newmindist and origin at atom 1 are: 3.444566804 3.257136469
minpermdist> distances from newmindist and origin at atom 1 are: 3.183481062 2.960979223
minpermdist> distances from newmindist and origin at atom 1 are: 6.030185249 5.853832580
minpermdist> distances from newmindist and origin at atom 1 are: 6.081471955 5.904710496
minpermdist> distances from newmindist and origin at atom 1 are: 4.129678924 3.968469843
minpermdist> distances from newmindist and origin at atom 1 are: 3.972619693 3.815799805
minpermdist> distances from newmindist and origin at atom 1 are: 4.978987853 4.765919736
minpermdist> distances from newmindist and origin at atom 1 are: 4.784897616 4.638997699
minpermdist> distances from newmindist and origin at atom 1 are: 5.356633476 5.166745135
minpermdist> distances from newmindist and origin at atom 1 are: 5.244377647 5.050726061
minpermdist> distances from newmindist and origin at atom 1 are: 6.399155704 6.078270837
minpermdist> distances from newmindist and origin at atom 1 are: 6.203530475 5.937408541
minpermdist> distances from newmindist and origin at atom 1 are: 2.458751335 2.333951059
minpermdist> distances from newmindist and origin at atom 1 are: 2.672576018 2.558499978
minpermdist> distances from newmindist and origin at atom 1 are: 1.989915664 1.748247909
minpermdist> distances from newmindist and origin at atom 1 are: 1.376484345 1.378201820
minpermdist> distances from newmindist and origin at atom 1 are: 2.730209642 2.565182419
minpermdist> distances from newmindist and origin at atom 1 are: 2.507494813 2.323930494
minpermdist> distances from newmindist and origin at atom 1 are: 2.936365586 2.784394420
minpermdist> distances from newmindist and origin at atom 1 are: 5.721079859 5.535906850
minpermdist> distances from newmindist and origin at atom 1 are: 5.931233622 5.683811071
minpermdist> distances from newmindist and origin at atom 1 are: 5.506536931 5.312438102
minpermdist> distances from newmindist and origin at atom 1 are: 5.615676842 5.425420815
minpermdist> distances from newmindist and origin at atom 1 are: 5.396814156 5.199350876
minpermdist> distances from newmindist and origin at atom 1 are: 5.100785959 4.892733786
minpermdist> distances from newmindist and origin at atom 1 are: 5.217611322 5.013402468
minpermdist> distances from newmindist and origin at atom 1 are: 4.403804762 4.248460063
minpermdist> distances from newmindist and origin at atom 1 are: 4.269916514 4.111870440
minpermdist> distances from newmindist and origin at atom 1 are: 4.537558633 4.385936183
minpermdist> distances from newmindist and origin at atom 1 are: 4.667389836 4.518872202
minpermdist> distances from newmindist and origin at atom 1 are: 3.767978577 3.669619686
minpermdist> distances from newmindist and origin at atom 1 are: 3.690194079 3.514229952
minpermdist> distances from newmindist and origin at atom 1 are: 2.264824974 2.058095996
minpermdist> distances from newmindist and origin at atom 1 are: 1.698589029 1.253563614
minpermdist> distances from newmindist and origin at atom 1 are: 1.908838363 1.742813308
Connection established between members of the U set.
minpermdist> distances from newmindist and origin at atom 1 are: 1.963238926 1.964770444
tryconnect> 180-iteration DNEB run for minima 1_S and 16_U using 9 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 5.253347969
Double-ended search iterations= 180 RMS= 0.3013 Dev= 23.43% S= 5.66 time= 211.31
Following 4 images are candidates for TS: 2 4 6 8
Converged to TS (number of iterations): 8
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 8
bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
Converged to TS (number of iterations): 10
DNEB run yielded 4 true transition state(s) time= 179.79
>>>>> Path run for ts 33 ...
Plus side of path: 71 steps. Energy= -5768.559627 time= 10.61
Minus side of path: 84 steps. Energy= -5768.587898 time= 12.73
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.5596273 2.6847 -5765.8749388 2.7130 -5768.5878981 1.210 1.044 856.417 1.009
*NEW* (Placed in 39) *NEW* (Placed in 40)
minpermdist> distances from newmindist and origin at atom 1 are: 1.227972181 1.229520868
minpermdist> distances from newmindist and origin at atom 1 are: 6.208191527 6.187375638
minpermdist> distances from newmindist and origin at atom 1 are: 3.917517350 3.909891755
minpermdist> distances from newmindist and origin at atom 1 are: 3.735937728 3.672662170
minpermdist> distances from newmindist and origin at atom 1 are: 6.135678499 6.064656510
minpermdist> distances from newmindist and origin at atom 1 are: 6.154770328 6.122971090
minpermdist> distances from newmindist and origin at atom 1 are: 4.534774962 4.532497539
minpermdist> distances from newmindist and origin at atom 1 are: 4.403639131 4.399631759
minpermdist> distances from newmindist and origin at atom 1 are: 5.278967232 5.243193541
minpermdist> distances from newmindist and origin at atom 1 are: 5.135998573 5.128301073
minpermdist> distances from newmindist and origin at atom 1 are: 5.644842999 5.610632090
minpermdist> distances from newmindist and origin at atom 1 are: 5.539730767 5.504781136
minpermdist> distances from newmindist and origin at atom 1 are: 6.380688020 6.290013013
minpermdist> distances from newmindist and origin at atom 1 are: 6.237442810 6.150199725
minpermdist> distances from newmindist and origin at atom 1 are: 1.830743758 1.804494238
minpermdist> distances from newmindist and origin at atom 1 are: 1.502831490 1.503212164
minpermdist> distances from newmindist and origin at atom 1 are: 2.842390304 2.752426427
minpermdist> distances from newmindist and origin at atom 1 are: 2.630764975 2.533158319
minpermdist> distances from newmindist and origin at atom 1 are: 3.359808259 3.332712822
minpermdist> distances from newmindist and origin at atom 1 are: 3.180106302 3.149907083
minpermdist> distances from newmindist and origin at atom 1 are: 3.577447309 3.510055458
minpermdist> distances from newmindist and origin at atom 1 are: 5.967490384 5.954657460
minpermdist> distances from newmindist and origin at atom 1 are: 5.958664780 5.922323091
minpermdist> distances from newmindist and origin at atom 1 are: 5.789636752 5.748146479
minpermdist> distances from newmindist and origin at atom 1 are: 5.892882026 5.852532550
minpermdist> distances from newmindist and origin at atom 1 are: 5.686619813 5.644823432
minpermdist> distances from newmindist and origin at atom 1 are: 5.394949373 5.360008980
minpermdist> distances from newmindist and origin at atom 1 are: 5.504828996 5.470297979
minpermdist> distances from newmindist and origin at atom 1 are: 4.784296132 4.778963539
minpermdist> distances from newmindist and origin at atom 1 are: 4.662724888 4.658789537
minpermdist> distances from newmindist and origin at atom 1 are: 4.906879958 4.901431066
minpermdist> distances from newmindist and origin at atom 1 are: 5.026972276 5.020819090
minpermdist> distances from newmindist and origin at atom 1 are: 4.279964702 4.274261678
minpermdist> distances from newmindist and origin at atom 1 are: 4.188518454 4.143824465
minpermdist> distances from newmindist and origin at atom 1 are: 3.042492865 2.959164812
minpermdist> distances from newmindist and origin at atom 1 are: 2.295324541 2.273944053
minpermdist> distances from newmindist and origin at atom 1 are: 2.611881505 2.513532069
minpermdist> distances from newmindist and origin at atom 1 are: 2.861091818 2.772488491
minpermdist> distances from newmindist and origin at atom 1 are: 0.6452465995 0.6459230714
minpermdist> distances from newmindist and origin at atom 1 are: 6.303195312 6.282928071
minpermdist> distances from newmindist and origin at atom 1 are: 4.065230661 4.056612473
minpermdist> distances from newmindist and origin at atom 1 are: 3.890456673 3.828889399
minpermdist> distances from newmindist and origin at atom 1 are: 6.231782948 6.161867471
minpermdist> distances from newmindist and origin at atom 1 are: 6.250592812 6.218950447
minpermdist> distances from newmindist and origin at atom 1 are: 4.664055498 4.660124280
minpermdist> distances from newmindist and origin at atom 1 are: 4.536550635 4.531024481
minpermdist> distances from newmindist and origin at atom 1 are: 5.389352681 5.353394032
minpermdist> distances from newmindist and origin at atom 1 are: 5.249296938 5.240920067
minpermdist> distances from newmindist and origin at atom 1 are: 5.749688048 5.715765903
minpermdist> distances from newmindist and origin at atom 1 are: 5.644504558 5.609713107
minpermdist> distances from newmindist and origin at atom 1 are: 6.473727549 6.384346020
minpermdist> distances from newmindist and origin at atom 1 are: 6.332463778 6.246501412
minpermdist> distances from newmindist and origin at atom 1 are: 2.120273753 2.098977883
minpermdist> distances from newmindist and origin at atom 1 are: 1.851185720 1.851957154
minpermdist> distances from newmindist and origin at atom 1 are: 3.023811708 2.956768567
minpermdist> distances from newmindist and origin at atom 1 are: 2.825527098 2.754114385
minpermdist> distances from newmindist and origin at atom 1 are: 3.529733711 3.503051587
minpermdist> distances from newmindist and origin at atom 1 are: 3.343668387 3.329681580
minpermdist> distances from newmindist and origin at atom 1 are: 3.697109779 3.672975321
minpermdist> distances from newmindist and origin at atom 1 are: 6.065874503 6.053227446
minpermdist> distances from newmindist and origin at atom 1 are: 6.057208140 6.021391507
minpermdist> distances from newmindist and origin at atom 1 are: 5.865222031 5.850323082
minpermdist> distances from newmindist and origin at atom 1 are: 5.966999512 5.952900152
minpermdist> distances from newmindist and origin at atom 1 are: 5.790744223 5.749487019
minpermdist> distances from newmindist and origin at atom 1 are: 5.502895222 5.467880481
minpermdist> distances from newmindist and origin at atom 1 are: 5.610523204 5.576119678
minpermdist> distances from newmindist and origin at atom 1 are: 4.906004264 4.899601600
minpermdist> distances from newmindist and origin at atom 1 are: 4.788531500 4.783171200
minpermdist> distances from newmindist and origin at atom 1 are: 5.025362825 5.019087566
minpermdist> distances from newmindist and origin at atom 1 are: 5.142624961 5.135797125
minpermdist> distances from newmindist and origin at atom 1 are: 4.416326427 4.409408944
minpermdist> distances from newmindist and origin at atom 1 are: 4.292208227 4.283483811
minpermdist> distances from newmindist and origin at atom 1 are: 3.212902174 3.149860008
minpermdist> distances from newmindist and origin at atom 1 are: 2.536078299 2.517231901
minpermdist> distances from newmindist and origin at atom 1 are: 2.824583063 2.734757255
minpermdist> distances from newmindist and origin at atom 1 are: 3.057912947 2.976780013
minpermdist> distances from newmindist and origin at atom 1 are: 1.044399652 1.045318296
Connection established between members of the U set.
>>>>> Path run for ts 34 ...
Plus side of path: 64 steps. Energy= -5768.605328 time= 8.74
Minus side of path: 59 steps. Energy= -5768.559627 time= 7.98
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.6053285 3.1817 -5765.4236680 3.1360 -5768.5596273 1.218 1.071 856.296 1.009
minpermdist> distances from newmindist and origin at atom 1 are: 0.1477338534E-05 0.2063134103E-05
*NEW* (Placed in 41) Known (#39)
minpermdist> distances from newmindist and origin at atom 1 are: 1.629268308 1.630855777
minpermdist> distances from newmindist and origin at atom 1 are: 6.104620457 6.086593068
minpermdist> distances from newmindist and origin at atom 1 are: 3.753870987 3.746672060
minpermdist> distances from newmindist and origin at atom 1 are: 3.563395675 3.498482150
minpermdist> distances from newmindist and origin at atom 1 are: 6.030104305 5.960278696
minpermdist> distances from newmindist and origin at atom 1 are: 6.049566017 6.019082284
minpermdist> distances from newmindist and origin at atom 1 are: 4.391906907 4.390359903
minpermdist> distances from newmindist and origin at atom 1 are: 4.256507850 4.253052355
minpermdist> distances from newmindist and origin at atom 1 are: 5.156878633 5.120621019
minpermdist> distances from newmindist and origin at atom 1 are: 5.010567631 5.002926029
minpermdist> distances from newmindist and origin at atom 1 are: 5.530510076 5.496356346
minpermdist> distances from newmindist and origin at atom 1 are: 5.423393787 5.388298064
minpermdist> distances from newmindist and origin at atom 1 are: 6.278473595 6.188842327
minpermdist> distances from newmindist and origin at atom 1 are: 6.132996281 6.047226422
minpermdist> distances from newmindist and origin at atom 1 are: 1.484899853 1.452049694
minpermdist> distances from newmindist and origin at atom 1 are: 1.054073183 1.054531429
minpermdist> distances from newmindist and origin at atom 1 are: 2.630927670 2.534586366
minpermdist> distances from newmindist and origin at atom 1 are: 2.400946778 2.295036153
minpermdist> distances from newmindist and origin at atom 1 are: 3.182720244 3.155053549
minpermdist> distances from newmindist and origin at atom 1 are: 2.992391557 2.961201497
minpermdist> distances from newmindist and origin at atom 1 are: 3.411116925 3.341824865
minpermdist> distances from newmindist and origin at atom 1 are: 5.884998714 5.847402552
minpermdist> distances from newmindist and origin at atom 1 are: 5.849992482 5.814698499
minpermdist> distances from newmindist and origin at atom 1 are: 5.678163185 5.637007423
minpermdist> distances from newmindist and origin at atom 1 are: 5.783295735 5.743456705
minpermdist> distances from newmindist and origin at atom 1 are: 5.573034346 5.531528579
minpermdist> distances from newmindist and origin at atom 1 are: 5.275354616 5.240197638
minpermdist> distances from newmindist and origin at atom 1 are: 5.387546575 5.353028643
minpermdist> distances from newmindist and origin at atom 1 are: 4.649291802 4.644525389
minpermdist> distances from newmindist and origin at atom 1 are: 4.524055133 4.520649083
minpermdist> distances from newmindist and origin at atom 1 are: 4.775198931 4.770513115
minpermdist> distances from newmindist and origin at atom 1 are: 4.898603565 4.893074597
minpermdist> distances from newmindist and origin at atom 1 are: 4.130875185 4.125756292
minpermdist> distances from newmindist and origin at atom 1 are: 4.036071600 3.990711864
minpermdist> distances from newmindist and origin at atom 1 are: 2.845901227 2.757421493
minpermdist> distances from newmindist and origin at atom 1 are: 2.028349831 2.005688170
minpermdist> distances from newmindist and origin at atom 1 are: 2.380615686 2.273371316
minpermdist> distances from newmindist and origin at atom 1 are: 2.652234405 2.557929969
minpermdist> distances from newmindist and origin at atom 1 are: 1.071225427 1.072133483
minpermdist> distances from newmindist and origin at atom 1 are: 1.496061839 1.496667184
Connection established between members of the U set.
>>>>> Path run for ts 35 ...
Plus side of path: 59 steps. Energy= -5769.466049 time= 7.75
Minus side of path: 54 steps. Energy= -5768.605328 time= 7.73
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5769.4660489 3.4072 -5766.0588136 2.5465 -5768.6053285 18.755 1.054 855.039 1.010
minpermdist> distances from newmindist and origin at atom 1 are: 0.1822796321E-05 0.2452267127E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.1688753704E-05 0.2020386807E-05
Known (#16) Known (#41)
Connection established between members of the U set.
>>>>> Path run for ts 36 ...
Plus side of path: 51 steps. Energy= -5769.124299 time= 6.76
Minus side of path: 61 steps. Energy= -5769.466049 time= 8.36
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5769.1242987 0.50481 -5768.6194898 0.84656 -5769.4660489 0.996 0.938 851.602 1.015
minpermdist> distances from newmindist and origin at atom 1 are: 0.1882574795E-05 0.3042782309E-05
*NEW* (Placed in 42) Known (#16)
minpermdist> distances from newmindist and origin at atom 1 are: 2.045423132 2.046458193
minpermdist> distances from newmindist and origin at atom 1 are: 6.198741665 6.180827375
minpermdist> distances from newmindist and origin at atom 1 are: 3.772225786 3.764982574
minpermdist> distances from newmindist and origin at atom 1 are: 3.582039122 3.516947794
minpermdist> distances from newmindist and origin at atom 1 are: 6.126717555 6.057638099
minpermdist> distances from newmindist and origin at atom 1 are: 6.146971089 6.116862411
minpermdist> distances from newmindist and origin at atom 1 are: 4.411139087 4.408696639
minpermdist> distances from newmindist and origin at atom 1 are: 4.276078076 4.272016597
minpermdist> distances from newmindist and origin at atom 1 are: 5.173300980 5.136735248
minpermdist> distances from newmindist and origin at atom 1 are: 5.027146025 5.019356942
minpermdist> distances from newmindist and origin at atom 1 are: 5.541676638 5.507425095
minpermdist> distances from newmindist and origin at atom 1 are: 5.433270757 5.397920760
minpermdist> distances from newmindist and origin at atom 1 are: 6.370384285 6.281524197
minpermdist> distances from newmindist and origin at atom 1 are: 6.227885039 6.143129618
minpermdist> distances from newmindist and origin at atom 1 are: 1.771254172 1.744408702
minpermdist> distances from newmindist and origin at atom 1 are: 0.9382318457 0.9386855389
minpermdist> distances from newmindist and origin at atom 1 are: 2.653301592 2.558039809
minpermdist> distances from newmindist and origin at atom 1 are: 2.425241743 2.320832209
minpermdist> distances from newmindist and origin at atom 1 are: 3.201817216 3.173975888
minpermdist> distances from newmindist and origin at atom 1 are: 3.012550135 2.981253868
minpermdist> distances from newmindist and origin at atom 1 are: 3.430334057 3.360947022
minpermdist> distances from newmindist and origin at atom 1 are: 5.895821096 5.858189162
minpermdist> distances from newmindist and origin at atom 1 are: 5.948019481 5.913210759
minpermdist> distances from newmindist and origin at atom 1 are: 5.689411071 5.648119396
minpermdist> distances from newmindist and origin at atom 1 are: 5.794351871 5.754522672
minpermdist> distances from newmindist and origin at atom 1 are: 5.584464394 5.542841319
minpermdist> distances from newmindist and origin at atom 1 are: 5.290072661 5.254517621
minpermdist> distances from newmindist and origin at atom 1 are: 5.401733140 5.366969693
minpermdist> distances from newmindist and origin at atom 1 are: 4.667544675 4.662275616
minpermdist> distances from newmindist and origin at atom 1 are: 4.542396182 4.538419174
minpermdist> distances from newmindist and origin at atom 1 are: 4.792775182 4.787777022
minpermdist> distances from newmindist and origin at atom 1 are: 4.915447689 4.909864627
minpermdist> distances from newmindist and origin at atom 1 are: 4.151305226 4.145666055
minpermdist> distances from newmindist and origin at atom 1 are: 4.056883230 4.011306515
minpermdist> distances from newmindist and origin at atom 1 are: 2.866741788 2.779028206
minpermdist> distances from newmindist and origin at atom 1 are: 2.061798490 2.039820207
minpermdist> distances from newmindist and origin at atom 1 are: 2.400331778 2.294817205
minpermdist> distances from newmindist and origin at atom 1 are: 2.679619332 2.586854654
minpermdist> distances from newmindist and origin at atom 1 are: 1.772336994 1.773039953
minpermdist> distances from newmindist and origin at atom 1 are: 2.076136300 2.076589634
minpermdist> distances from newmindist and origin at atom 1 are: 1.411637122 1.412074508
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 42 minima and 36 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 35 steps with 6 missing connections, weight= 25.032
decide> The unconnected minima in the chain and their distances are:
6 1.36 23 22 1.09 25 30 1.08 7 34 1.20 3 36 1.72 15 40 0.65 1
minpermdist> distances from newmindist and origin at atom 1 are: 1.356273477 1.358209304
tryconnect> 120-iteration DNEB run for minima 6_F and 23_U using 6 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 2.925260720
Double-ended search iterations= 120 RMS= 0.0577 Dev= 34.59% S= 3.50 time= 90.37
Following 3 images are candidates for TS: 1 4 6
Converged to TS (number of iterations): 4
bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 5
DNEB run yielded 3 true transition state(s) time= 76.35
>>>>> Path run for ts 37 ...
Plus side of path: 72 steps. Energy= -5779.086941 time= 9.64
Minus side of path: 67 steps. Energy= -5779.017819 time= 8.49
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5779.0869414 1.8882 -5777.1987172 1.8191 -5779.0178194 9.952 1.038 845.405 1.022
minpermdist> distances from newmindist and origin at atom 1 are: 0.1636676171E-05 0.1823850251E-05
*NEW* (Placed in 43) Known (#6)
minpermdist> distances from newmindist and origin at atom 1 are: 6.286162374 6.229698423
minpermdist> distances from newmindist and origin at atom 1 are: 1.898216173 1.878002983
minpermdist> distances from newmindist and origin at atom 1 are: 4.862586628 4.815618490
minpermdist> distances from newmindist and origin at atom 1 are: 5.289423313 5.136917252
minpermdist> distances from newmindist and origin at atom 1 are: 1.586476380 1.521545153
minpermdist> distances from newmindist and origin at atom 1 are: 1.086163174 1.039684477
minpermdist> distances from newmindist and origin at atom 1 are: 4.374624185 4.323074873
minpermdist> distances from newmindist and origin at atom 1 are: 4.509493052 4.459340842
minpermdist> distances from newmindist and origin at atom 1 are: 3.487487456 3.439241412
minpermdist> distances from newmindist and origin at atom 1 are: 3.667601053 3.608483705
minpermdist> distances from newmindist and origin at atom 1 are: 2.840790493 2.777257807
minpermdist> distances from newmindist and origin at atom 1 are: 3.044201635 2.986836750
minpermdist> distances from newmindist and origin at atom 1 are: 2.387896962 2.367641514
minpermdist> distances from newmindist and origin at atom 1 are: 2.014542317 2.019363182
minpermdist> distances from newmindist and origin at atom 1 are: 5.944809752 5.917151646
minpermdist> distances from newmindist and origin at atom 1 are: 6.068942458 6.013803090
minpermdist> distances from newmindist and origin at atom 1 are: 5.840903800 5.698358064
minpermdist> distances from newmindist and origin at atom 1 are: 5.941691040 5.802341364
minpermdist> distances from newmindist and origin at atom 1 are: 5.529038016 5.376081062
minpermdist> distances from newmindist and origin at atom 1 are: 5.570487889 5.484930472
minpermdist> distances from newmindist and origin at atom 1 are: 5.402820997 5.254121182
minpermdist> distances from newmindist and origin at atom 1 are: 1.914487737 1.892191459
minpermdist> distances from newmindist and origin at atom 1 are: 1.278767094 1.241009947
minpermdist> distances from newmindist and origin at atom 1 are: 2.458350194 2.444451381
minpermdist> distances from newmindist and origin at atom 1 are: 2.202095865 2.185402793
minpermdist> distances from newmindist and origin at atom 1 are: 2.682873740 2.669481586
minpermdist> distances from newmindist and origin at atom 1 are: 3.307557463 3.255013256
minpermdist> distances from newmindist and origin at atom 1 are: 3.121108541 3.063319398
minpermdist> distances from newmindist and origin at atom 1 are: 4.098570709 4.042636621
minpermdist> distances from newmindist and origin at atom 1 are: 4.238218589 4.184800885
minpermdist> distances from newmindist and origin at atom 1 are: 3.949865687 3.890190195
minpermdist> distances from newmindist and origin at atom 1 are: 3.797267836 3.735693811
minpermdist> distances from newmindist and origin at atom 1 are: 4.626530286 4.577066659
minpermdist> distances from newmindist and origin at atom 1 are: 4.730118708 4.691839795
minpermdist> distances from newmindist and origin at atom 1 are: 5.738574102 5.593114294
minpermdist> distances from newmindist and origin at atom 1 are: 5.848932066 5.742441637
minpermdist> distances from newmindist and origin at atom 1 are: 6.034975811 5.899312125
minpermdist> distances from newmindist and origin at atom 1 are: 6.028614265 5.893614034
minpermdist> distances from newmindist and origin at atom 1 are: 6.171126580 6.115067046
minpermdist> distances from newmindist and origin at atom 1 are: 6.266799658 6.211522696
minpermdist> distances from newmindist and origin at atom 1 are: 6.065896382 6.011018341
minpermdist> distances from newmindist and origin at atom 1 are: 6.163906482 6.109615797
Unconnected minimum 43 found its way to F set.
>>>>> Path run for ts 38 ...
Plus side of path: 52 steps. Energy= -5778.668972 time= 7.13
Minus side of path: 71 steps. Energy= -5779.675493 time= 9.74
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5778.6689720 0.60025 -5778.0687225 1.6068 -5779.6754931 9.718 0.997 843.229 1.025
*NEW* (Placed in 44) *NEW* (Placed in 45)
minpermdist> distances from newmindist and origin at atom 1 are: 6.146879790 6.111034302
minpermdist> distances from newmindist and origin at atom 1 are: 2.069164220 2.056151961
minpermdist> distances from newmindist and origin at atom 1 are: 4.756190032 4.662243399
minpermdist> distances from newmindist and origin at atom 1 are: 5.158805932 4.990340932
minpermdist> distances from newmindist and origin at atom 1 are: 1.698801706 1.672015120
minpermdist> distances from newmindist and origin at atom 1 are: 1.231574890 1.233063931
minpermdist> distances from newmindist and origin at atom 1 are: 4.194446530 4.151132197
minpermdist> distances from newmindist and origin at atom 1 are: 4.393305655 4.292590340
minpermdist> distances from newmindist and origin at atom 1 are: 3.292496347 3.221504886
minpermdist> distances from newmindist and origin at atom 1 are: 3.453621810 3.401270342
minpermdist> distances from newmindist and origin at atom 1 are: 2.601941569 2.507476944
minpermdist> distances from newmindist and origin at atom 1 are: 2.822394784 2.737274685
minpermdist> distances from newmindist and origin at atom 1 are: 2.540975054 2.504631351
minpermdist> distances from newmindist and origin at atom 1 are: 2.136070693 2.145793468
minpermdist> distances from newmindist and origin at atom 1 are: 5.808882653 5.785051493
minpermdist> distances from newmindist and origin at atom 1 are: 5.918280454 5.883894590
minpermdist> distances from newmindist and origin at atom 1 are: 5.710798128 5.561898039
minpermdist> distances from newmindist and origin at atom 1 are: 5.814050133 5.668500702
minpermdist> distances from newmindist and origin at atom 1 are: 5.390442609 5.230926148
minpermdist> distances from newmindist and origin at atom 1 are: 5.498492882 5.342913040
minpermdist> distances from newmindist and origin at atom 1 are: 5.263225101 5.108463239
minpermdist> distances from newmindist and origin at atom 1 are: 1.539049399 1.507052744
minpermdist> distances from newmindist and origin at atom 1 are: 0.6259998493 0.6261262565
minpermdist> distances from newmindist and origin at atom 1 are: 2.178791633 2.158798721
minpermdist> distances from newmindist and origin at atom 1 are: 1.885591537 1.861388039
minpermdist> distances from newmindist and origin at atom 1 are: 2.429454516 2.410996385
minpermdist> distances from newmindist and origin at atom 1 are: 3.101298175 3.024555675
minpermdist> distances from newmindist and origin at atom 1 are: 2.901903582 2.817742084
minpermdist> distances from newmindist and origin at atom 1 are: 3.906088932 3.857988226
minpermdist> distances from newmindist and origin at atom 1 are: 4.052394297 4.006863991
minpermdist> distances from newmindist and origin at atom 1 are: 3.750027168 3.698383741
minpermdist> distances from newmindist and origin at atom 1 are: 3.589390329 3.535486316
minpermdist> distances from newmindist and origin at atom 1 are: 4.505174572 4.406259502
minpermdist> distances from newmindist and origin at atom 1 are: 4.624190333 4.526954920
minpermdist> distances from newmindist and origin at atom 1 are: 5.605781596 5.453761464
minpermdist> distances from newmindist and origin at atom 1 are: 5.698473414 5.613293452
minpermdist> distances from newmindist and origin at atom 1 are: 5.901584366 5.768225582
minpermdist> distances from newmindist and origin at atom 1 are: 5.895146289 5.762560722
minpermdist> distances from newmindist and origin at atom 1 are: 6.023187755 5.987809104
minpermdist> distances from newmindist and origin at atom 1 are: 6.121009784 6.086098732
minpermdist> distances from newmindist and origin at atom 1 are: 5.915631569 5.881369242
minpermdist> distances from newmindist and origin at atom 1 are: 6.014779962 5.980968864
minpermdist> distances from newmindist and origin at atom 1 are: 1.185600596 1.144030617
minpermdist> distances from newmindist and origin at atom 1 are: 6.270228291 6.210880215
minpermdist> distances from newmindist and origin at atom 1 are: 2.566847353 2.535848944
minpermdist> distances from newmindist and origin at atom 1 are: 4.837306204 4.788260775
minpermdist> distances from newmindist and origin at atom 1 are: 5.263468371 5.108652964
minpermdist> distances from newmindist and origin at atom 1 are: 2.280701543 2.237695518
minpermdist> distances from newmindist and origin at atom 1 are: 1.957067373 1.932333466
minpermdist> distances from newmindist and origin at atom 1 are: 4.341983623 4.288754694
minpermdist> distances from newmindist and origin at atom 1 are: 4.534262109 4.425845378
minpermdist> distances from newmindist and origin at atom 1 are: 3.447714949 3.395559684
minpermdist> distances from newmindist and origin at atom 1 are: 3.629889142 3.566629921
minpermdist> distances from newmindist and origin at atom 1 are: 2.795454754 2.726945861
minpermdist> distances from newmindist and origin at atom 1 are: 3.001758247 2.939638413
minpermdist> distances from newmindist and origin at atom 1 are: 2.934258547 2.919625470
minpermdist> distances from newmindist and origin at atom 1 are: 2.624786540 2.612868109
minpermdist> distances from newmindist and origin at atom 1 are: 5.922373387 5.890583416
minpermdist> distances from newmindist and origin at atom 1 are: 6.046591878 5.987735271
minpermdist> distances from newmindist and origin at atom 1 are: 5.814198234 5.668285793
minpermdist> distances from newmindist and origin at atom 1 are: 5.915769350 5.772968379
minpermdist> distances from newmindist and origin at atom 1 are: 5.499769336 5.343860534
minpermdist> distances from newmindist and origin at atom 1 are: 5.605790844 5.453540807
minpermdist> distances from newmindist and origin at atom 1 are: 5.375368172 5.224135656
minpermdist> distances from newmindist and origin at atom 1 are: 1.898841341 1.845911131
minpermdist> distances from newmindist and origin at atom 1 are: 1.208658132 1.166278612
minpermdist> distances from newmindist and origin at atom 1 are: 2.424844165 2.407034313
minpermdist> distances from newmindist and origin at atom 1 are: 2.165593288 2.144761960
minpermdist> distances from newmindist and origin at atom 1 are: 2.652129083 2.635516891
minpermdist> distances from newmindist and origin at atom 1 are: 3.265561243 3.209043736
minpermdist> distances from newmindist and origin at atom 1 are: 3.076825378 3.014879614
minpermdist> distances from newmindist and origin at atom 1 are: 4.064034437 4.005661305
minpermdist> distances from newmindist and origin at atom 1 are: 4.204712301 4.149212621
minpermdist> distances from newmindist and origin at atom 1 are: 3.914266120 3.852173453
minpermdist> distances from newmindist and origin at atom 1 are: 3.760397172 3.695955061
minpermdist> distances from newmindist and origin at atom 1 are: 4.645676510 4.539124556
minpermdist> distances from newmindist and origin at atom 1 are: 4.696552128 4.656057974
minpermdist> distances from newmindist and origin at atom 1 are: 5.710988847 5.562214260
minpermdist> distances from newmindist and origin at atom 1 are: 5.829399808 5.719777449
minpermdist> distances from newmindist and origin at atom 1 are: 6.010695572 5.871431668
minpermdist> distances from newmindist and origin at atom 1 are: 6.003467790 5.864708382
minpermdist> distances from newmindist and origin at atom 1 are: 6.149035794 6.089611201
minpermdist> distances from newmindist and origin at atom 1 are: 6.244922236 6.186431004
minpermdist> distances from newmindist and origin at atom 1 are: 6.043832808 5.985229170
minpermdist> distances from newmindist and origin at atom 1 are: 6.141249982 6.083353817
minpermdist> distances from newmindist and origin at atom 1 are: 1.212087815 1.213584388
minpermdist> distances from newmindist and origin at atom 1 are: 1.046975491 0.9976496900
Connection established between members of the U set.
>>>>> Path run for ts 39 ...
Plus side of path: 54 steps. Energy= -5777.831314 time= 7.00
Minus side of path: 58 steps. Energy= -5778.668972 time= 8.00
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5777.8313138 0.58084E-01 -5777.7732294 0.89574 -5778.6689720 0.639 0.626 781.921 1.105
minpermdist> distances from newmindist and origin at atom 1 are: 0.1155342772E-05 0.1509756206E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.1736974642E-05 0.2221009047E-05
Known (#23) Known (#44)
Connection established between members of the U set.
minpermdist> distances from newmindist and origin at atom 1 are: 1.091107653 1.091863010
tryconnect> 100-iteration DNEB run for minima 22_U and 25_U using 5 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 1.000000000
Double-ended search iterations= 100 RMS= 0.0018 Dev= 17.40% S= 1.28 time= 62.90
Following 1 images are candidates for TS: 3
Converged to TS (number of iterations): 4
DNEB run yielded 1 true transition state(s) time= 12.94
>>>>> Path run for ts 40 ...
Plus side of path: 62 steps. Energy= -5778.366243 time= 8.12
Minus side of path: 60 steps. Energy= -5778.379394 time= 7.74
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5778.3662427 5.6812 -5772.6850572 5.6943 -5778.3793941 9.992 1.091 860.095 1.005
minpermdist> distances from newmindist and origin at atom 1 are: 0.2207397319E-05 0.2438385797E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.1236537244E-05 0.1622288668E-05
Known (#25) Known (#22)
Connection established between members of the U set.
minpermdist> distances from newmindist and origin at atom 1 are: 1.081130952 1.081921473
tryconnect> 100-iteration DNEB run for minima 7_U and 30_U using 5 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 1.477455444
Double-ended search iterations= 100 RMS= 0.0164 Dev= 63.70% S= 1.50 time= 62.90
Following 2 images are candidates for TS: 1 4
Converged to TS (number of iterations): 4
bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
Converged to TS (number of iterations): 13
DNEB run yielded 2 true transition state(s) time= 124.26
>>>>> Path run for ts 41 ...
Plus side of path: 55 steps. Energy= -5776.406966 time= 7.12
Minus side of path: 55 steps. Energy= -5777.330653 time= 7.35
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5776.4069664 5.0660 -5771.3409218 5.9897 -5777.3306526 1.195 1.081 858.964 1.006
minpermdist> distances from newmindist and origin at atom 1 are: 0.2818880043E-05 0.3504485829E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.2176910160E-05 0.2696303909E-05
Known (#30) Known (#7)
Connection established between members of the U set.
>>>>> Path run for ts 42 ...
Plus side of path: 58 steps. Energy= -5775.791274 time= 8.02
Minus side of path: 61 steps. Energy= -5776.406966 time= 8.86
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5775.7912737 0.26019 -5775.5310808 0.87589 -5776.4069664 0.702 0.692 741.956 1.164
minpermdist> distances from newmindist and origin at atom 1 are: 0.2246420167E-05 0.2954421262E-05
*NEW* (Placed in 46) Known (#30)
minpermdist> distances from newmindist and origin at atom 1 are: 4.731420967 4.725660140
minpermdist> distances from newmindist and origin at atom 1 are: 4.211170083 4.214481092
minpermdist> distances from newmindist and origin at atom 1 are: 2.504115863 2.485414271
minpermdist> distances from newmindist and origin at atom 1 are: 3.117631581 3.036370028
minpermdist> distances from newmindist and origin at atom 1 are: 4.173937141 4.070182798
minpermdist> distances from newmindist and origin at atom 1 are: 4.262135247 4.218237936
minpermdist> distances from newmindist and origin at atom 1 are: 1.284203426 1.284871579
minpermdist> distances from newmindist and origin at atom 1 are: 1.707204011 1.677519313
minpermdist> distances from newmindist and origin at atom 1 are: 2.501050199 2.482995679
minpermdist> distances from newmindist and origin at atom 1 are: 2.231891214 2.235835949
minpermdist> distances from newmindist and origin at atom 1 are: 3.193589656 3.180598732
minpermdist> distances from newmindist and origin at atom 1 are: 3.002317070 2.988205701
minpermdist> distances from newmindist and origin at atom 1 are: 4.416306028 4.307593321
minpermdist> distances from newmindist and origin at atom 1 are: 4.177030517 4.128824419
minpermdist> distances from newmindist and origin at atom 1 are: 4.424347943 4.438195178
minpermdist> distances from newmindist and origin at atom 1 are: 4.561197184 4.559484402
minpermdist> distances from newmindist and origin at atom 1 are: 3.958232555 3.899866122
minpermdist> distances from newmindist and origin at atom 1 are: 4.091676657 4.049832763
minpermdist> distances from newmindist and origin at atom 1 are: 3.471670846 3.414923463
minpermdist> distances from newmindist and origin at atom 1 are: 3.649380198 3.582794177
minpermdist> distances from newmindist and origin at atom 1 are: 3.283742791 3.223164465
minpermdist> distances from newmindist and origin at atom 1 are: 3.756631927 3.746602820
minpermdist> distances from newmindist and origin at atom 1 are: 4.005183179 3.957912287
minpermdist> distances from newmindist and origin at atom 1 are: 3.421745386 3.410357640
minpermdist> distances from newmindist and origin at atom 1 are: 3.606697945 3.582697342
minpermdist> distances from newmindist and origin at atom 1 are: 3.260839567 3.232308645
minpermdist> distances from newmindist and origin at atom 1 are: 2.739052683 2.722376265
minpermdist> distances from newmindist and origin at atom 1 are: 2.950144520 2.934986441
minpermdist> distances from newmindist and origin at atom 1 are: 1.276641085 1.277583027
minpermdist> distances from newmindist and origin at atom 1 are: 0.6921313860 0.6930053660
minpermdist> distances from newmindist and origin at atom 1 are: 1.680237478 1.681352186
minpermdist> distances from newmindist and origin at atom 1 are: 1.997134359 1.999390859
minpermdist> distances from newmindist and origin at atom 1 are: 1.969400668 1.943953903
minpermdist> distances from newmindist and origin at atom 1 are: 2.250047817 2.206310220
minpermdist> distances from newmindist and origin at atom 1 are: 3.807011358 3.744529997
minpermdist> distances from newmindist and origin at atom 1 are: 4.003918030 3.985675279
minpermdist> distances from newmindist and origin at atom 1 are: 4.228040717 4.189266690
minpermdist> distances from newmindist and origin at atom 1 are: 4.197787974 4.161599643
minpermdist> distances from newmindist and origin at atom 1 are: 4.698976912 4.696059223
minpermdist> distances from newmindist and origin at atom 1 are: 4.823728313 4.819451296
minpermdist> distances from newmindist and origin at atom 1 are: 4.561353570 4.559312196
minpermdist> distances from newmindist and origin at atom 1 are: 4.579822226 4.577156891
minpermdist> distances from newmindist and origin at atom 1 are: 4.259594964 4.204831216
minpermdist> distances from newmindist and origin at atom 1 are: 4.087701393 4.041451557
minpermdist> distances from newmindist and origin at atom 1 are: 4.239109908 4.182881909
Connection established between members of the U set.
minpermdist> distances from newmindist and origin at atom 1 are: 1.197932617 1.199429056
tryconnect> 100-iteration DNEB run for minima 3_U and 34_U using 5 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 1.979931599
Double-ended search iterations= 100 RMS= 0.0185 Dev= 48.02% S= 2.04 time= 62.89
Following 2 images are candidates for TS: 1 4
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 5
DNEB run yielded 2 true transition state(s) time= 46.54
>>>>> Path run for ts 43 ...
Plus side of path: 70 steps. Energy= -5774.905145 time= 9.99
Minus side of path: 61 steps. Energy= -5773.296290 time= 7.87
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5774.9051454 2.1003 -5772.8048335 0.49146 -5773.2962896 9.729 1.006 810.517 1.066
minpermdist> distances from newmindist and origin at atom 1 are: 0.1406372652E-05 0.1666986085E-05
*NEW* (Placed in 47) Known (#3)
minpermdist> distances from newmindist and origin at atom 1 are: 4.204548025 4.182799150
minpermdist> distances from newmindist and origin at atom 1 are: 5.073896749 4.831251778
minpermdist> distances from newmindist and origin at atom 1 are: 1.055125797 1.006405172
minpermdist> distances from newmindist and origin at atom 1 are: 1.939813695 1.887047535
minpermdist> distances from newmindist and origin at atom 1 are: 4.838575905 4.674323733
minpermdist> distances from newmindist and origin at atom 1 are: 4.817555102 4.725501555
minpermdist> distances from newmindist and origin at atom 1 are: 1.958720048 1.935738748
minpermdist> distances from newmindist and origin at atom 1 are: 1.636671867 1.607222477
minpermdist> distances from newmindist and origin at atom 1 are: 3.291982912 3.261561720
minpermdist> distances from newmindist and origin at atom 1 are: 3.090275183 3.074536608
minpermdist> distances from newmindist and origin at atom 1 are: 3.849305630 3.823272466
minpermdist> distances from newmindist and origin at atom 1 are: 3.692251163 3.665138939
minpermdist> distances from newmindist and origin at atom 1 are: 5.088529961 4.923665196
minpermdist> distances from newmindist and origin at atom 1 are: 4.846603639 4.753333089
minpermdist> distances from newmindist and origin at atom 1 are: 3.785478576 3.768513247
minpermdist> distances from newmindist and origin at atom 1 are: 3.929317966 3.909556651
minpermdist> distances from newmindist and origin at atom 1 are: 3.099394445 3.069678264
minpermdist> distances from newmindist and origin at atom 1 are: 3.284387205 3.258048259
minpermdist> distances from newmindist and origin at atom 1 are: 2.468701331 2.427668617
minpermdist> distances from newmindist and origin at atom 1 are: 2.676990359 2.659369056
minpermdist> distances from newmindist and origin at atom 1 are: 2.174700074 2.151667717
minpermdist> distances from newmindist and origin at atom 1 are: 4.354293885 4.308971647
minpermdist> distances from newmindist and origin at atom 1 are: 4.577281744 4.478778627
minpermdist> distances from newmindist and origin at atom 1 are: 4.067994749 4.018772013
minpermdist> distances from newmindist and origin at atom 1 are: 4.213745447 4.166788128
minpermdist> distances from newmindist and origin at atom 1 are: 3.920518195 3.869037570
minpermdist> distances from newmindist and origin at atom 1 are: 3.475682760 3.446790993
minpermdist> distances from newmindist and origin at atom 1 are: 3.644736634 3.617008061
minpermdist> distances from newmindist and origin at atom 1 are: 2.481362222 2.461244490
minpermdist> distances from newmindist and origin at atom 1 are: 2.239027079 2.217513550
minpermdist> distances from newmindist and origin at atom 1 are: 2.711429927 2.692738347
minpermdist> distances from newmindist and origin at atom 1 are: 2.922912961 2.905585602
minpermdist> distances from newmindist and origin at atom 1 are: 1.279271947 1.239850617
minpermdist> distances from newmindist and origin at atom 1 are: 0.7236202731 0.7240976723
minpermdist> distances from newmindist and origin at atom 1 are: 2.902581652 2.869455809
minpermdist> distances from newmindist and origin at atom 1 are: 3.280619686 3.268969787
minpermdist> distances from newmindist and origin at atom 1 are: 3.438238842 3.429326946
minpermdist> distances from newmindist and origin at atom 1 are: 3.451331913 3.445160509
minpermdist> distances from newmindist and origin at atom 1 are: 4.085615315 4.065377131
minpermdist> distances from newmindist and origin at atom 1 are: 4.227625722 4.207044694
minpermdist> distances from newmindist and origin at atom 1 are: 3.929064995 3.908982504
minpermdist> distances from newmindist and origin at atom 1 are: 3.944561246 3.924254597
minpermdist> distances from newmindist and origin at atom 1 are: 4.816423274 4.714644282
minpermdist> distances from newmindist and origin at atom 1 are: 4.654306457 4.557703640
minpermdist> distances from newmindist and origin at atom 1 are: 4.780941407 4.687405746
minpermdist> distances from newmindist and origin at atom 1 are: 2.323660939 2.303183325
Connection established between members of the U set.
>>>>> Path run for ts 44 ...
Plus side of path: 56 steps. Energy= -5775.553222 time= 7.53
Minus side of path: 55 steps. Energy= -5774.905145 time= 7.38
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5775.5532225 1.0715 -5774.4817065 0.42344 -5774.9051454 0.748 0.724 813.358 1.062
minpermdist> distances from newmindist and origin at atom 1 are: 0.1314096094E-05 0.2094167949E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.1612478175E-05 0.2204440341E-05
Known (#34) Known (#47)
Connection established between members of the U set.
minpermdist> distances from newmindist and origin at atom 1 are: 1.768475459 1.715109833
tryconnect> 160-iteration DNEB run for minima 15_U and 36_U using 8 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 3.555672688
Double-ended search iterations= 160 RMS= 0.3717 Dev= 56.59% S= 6.17 time= 160.36
Following 3 images are candidates for TS: 2 4 7
Converged to TS (number of iterations): 9
Converged to TS (number of iterations): 9
Converged to TS (number of iterations): 6
DNEB run yielded 3 true transition state(s) time= 111.83
>>>>> Path run for ts 45 ...
Plus side of path: 81 steps. Energy= -5768.108425 time= 11.25
Minus side of path: 83 steps. Energy= -5768.461383 time= 11.37
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.1084253 2.1905 -5765.9178844 2.5435 -5768.4613826 22.638 1.041 836.688 1.033
minpermdist> distances from newmindist and origin at atom 1 are: 0.3187997289 0.2212692478E-05
Known (#36) *NEW* (Placed in 48)
minpermdist> distances from newmindist and origin at atom 1 are: 2.503923549 2.444176703
minpermdist> distances from newmindist and origin at atom 1 are: 5.930317877 5.905826969
minpermdist> distances from newmindist and origin at atom 1 are: 3.267485948 3.258377232
minpermdist> distances from newmindist and origin at atom 1 are: 2.956004956 2.928037420
minpermdist> distances from newmindist and origin at atom 1 are: 5.919953898 5.783472687
minpermdist> distances from newmindist and origin at atom 1 are: 5.922592766 5.844842371
minpermdist> distances from newmindist and origin at atom 1 are: 3.951066565 3.936567442
minpermdist> distances from newmindist and origin at atom 1 are: 3.786561942 3.782676963
minpermdist> distances from newmindist and origin at atom 1 are: 4.768558468 4.740399685
minpermdist> distances from newmindist and origin at atom 1 are: 4.631757855 4.612768845
minpermdist> distances from newmindist and origin at atom 1 are: 5.169554489 5.141981975
minpermdist> distances from newmindist and origin at atom 1 are: 5.052830682 5.024918115
minpermdist> distances from newmindist and origin at atom 1 are: 6.152842255 6.015117413
minpermdist> distances from newmindist and origin at atom 1 are: 5.947449590 5.870889845
minpermdist> distances from newmindist and origin at atom 1 are: 1.451577086 1.383639873
minpermdist> distances from newmindist and origin at atom 1 are: 2.076352796 2.003416496
minpermdist> distances from newmindist and origin at atom 1 are: 1.765470919 1.677838970
minpermdist> distances from newmindist and origin at atom 1 are: 1.401149481 1.288042182
minpermdist> distances from newmindist and origin at atom 1 are: 2.573315677 2.518138181
minpermdist> distances from newmindist and origin at atom 1 are: 2.334443004 2.271375721
minpermdist> distances from newmindist and origin at atom 1 are: 2.776774706 2.745419108
minpermdist> distances from newmindist and origin at atom 1 are: 5.548008761 5.505648868
minpermdist> distances from newmindist and origin at atom 1 are: 5.723629071 5.639691158
minpermdist> distances from newmindist and origin at atom 1 are: 5.326453299 5.280869352
minpermdist> distances from newmindist and origin at atom 1 are: 5.439049944 5.394503193
minpermdist> distances from newmindist and origin at atom 1 are: 5.213918683 5.167835350
minpermdist> distances from newmindist and origin at atom 1 are: 4.896552302 4.869065958
minpermdist> distances from newmindist and origin at atom 1 are: 5.018583123 4.991026064
minpermdist> distances from newmindist and origin at atom 1 are: 4.236892054 4.219377978
minpermdist> distances from newmindist and origin at atom 1 are: 4.098137442 4.081945789
minpermdist> distances from newmindist and origin at atom 1 are: 4.376007224 4.358288585
minpermdist> distances from newmindist and origin at atom 1 are: 4.511111188 4.492774498
minpermdist> distances from newmindist and origin at atom 1 are: 3.647221702 3.641114368
minpermdist> distances from newmindist and origin at atom 1 are: 3.498139247 3.488679137
minpermdist> distances from newmindist and origin at atom 1 are: 2.071485591 1.998665079
minpermdist> distances from newmindist and origin at atom 1 are: 1.088319646 1.041353153
minpermdist> distances from newmindist and origin at atom 1 are: 0.8628423551 0.7357685039
minpermdist> distances from newmindist and origin at atom 1 are: 1.670137314 1.609176028
minpermdist> distances from newmindist and origin at atom 1 are: 2.332454386 2.266841658
minpermdist> distances from newmindist and origin at atom 1 are: 2.567247909 2.508695385
minpermdist> distances from newmindist and origin at atom 1 are: 2.070556022 1.997633642
minpermdist> distances from newmindist and origin at atom 1 are: 2.101518193 2.030429104
minpermdist> distances from newmindist and origin at atom 1 are: 5.921014513 5.835038705
minpermdist> distances from newmindist and origin at atom 1 are: 5.790749196 5.708359874
minpermdist> distances from newmindist and origin at atom 1 are: 5.893984748 5.813292016
minpermdist> distances from newmindist and origin at atom 1 are: 4.145448228 4.117947380
minpermdist> distances from newmindist and origin at atom 1 are: 3.439332257 3.430199853
Connection established between members of the U set.
>>>>> Path run for ts 46 ...
Plus side of path: 63 steps. Energy= -5771.321768 time= 9.11
Minus side of path: 53 steps. Energy= -5770.269335 time= 7.11
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5771.3217675 3.5792 -5767.7425318 2.5268 -5770.2693351 25.521 1.047 856.360 1.009
*NEW* (Placed in 49) *NEW* (Placed in 50)
minpermdist> distances from newmindist and origin at atom 1 are: 2.700806243 2.666705423
minpermdist> distances from newmindist and origin at atom 1 are: 6.021428695 6.003882417
minpermdist> distances from newmindist and origin at atom 1 are: 3.798691549 3.782703440
minpermdist> distances from newmindist and origin at atom 1 are: 3.609163113 3.533732169
minpermdist> distances from newmindist and origin at atom 1 are: 5.945178844 5.875140066
minpermdist> distances from newmindist and origin at atom 1 are: 5.989348114 5.934832947
minpermdist> distances from newmindist and origin at atom 1 are: 4.413691965 4.416225042
minpermdist> distances from newmindist and origin at atom 1 are: 4.290708373 4.279772065
minpermdist> distances from newmindist and origin at atom 1 are: 5.156357729 5.142487650
minpermdist> distances from newmindist and origin at atom 1 are: 5.030418937 5.025614904
minpermdist> distances from newmindist and origin at atom 1 are: 5.540543606 5.526472705
minpermdist> distances from newmindist and origin at atom 1 are: 5.433274854 5.418738969
minpermdist> distances from newmindist and origin at atom 1 are: 6.173487847 6.099552942
minpermdist> distances from newmindist and origin at atom 1 are: 6.010819208 5.958635412
minpermdist> distances from newmindist and origin at atom 1 are: 1.580125792 1.549041669
minpermdist> distances from newmindist and origin at atom 1 are: 1.952106109 1.900880239
minpermdist> distances from newmindist and origin at atom 1 are: 2.692024667 2.580451532
minpermdist> distances from newmindist and origin at atom 1 are: 2.468873068 2.345418698
minpermdist> distances from newmindist and origin at atom 1 are: 3.278433603 3.191946457
minpermdist> distances from newmindist and origin at atom 1 are: 3.094996828 3.000564956
minpermdist> distances from newmindist and origin at atom 1 are: 3.445302535 3.379448627
minpermdist> distances from newmindist and origin at atom 1 are: 5.888907738 5.878370526
minpermdist> distances from newmindist and origin at atom 1 are: 5.762965340 5.728400005
minpermdist> distances from newmindist and origin at atom 1 are: 5.681527953 5.668265500
minpermdist> distances from newmindist and origin at atom 1 are: 5.786905924 5.774379145
minpermdist> distances from newmindist and origin at atom 1 are: 5.584689109 5.562901189
minpermdist> distances from newmindist and origin at atom 1 are: 5.276170468 5.262467683
minpermdist> distances from newmindist and origin at atom 1 are: 5.388499994 5.374738625
minpermdist> distances from newmindist and origin at atom 1 are: 4.670696189 4.669271802
minpermdist> distances from newmindist and origin at atom 1 are: 4.544855151 4.545516958
minpermdist> distances from newmindist and origin at atom 1 are: 4.796289217 4.794664157
minpermdist> distances from newmindist and origin at atom 1 are: 4.918933631 4.916484915
minpermdist> distances from newmindist and origin at atom 1 are: 4.166953690 4.153586366
minpermdist> distances from newmindist and origin at atom 1 are: 4.035782753 4.018644737
minpermdist> distances from newmindist and origin at atom 1 are: 2.901480307 2.799799194
minpermdist> distances from newmindist and origin at atom 1 are: 2.206218403 2.067603496
minpermdist> distances from newmindist and origin at atom 1 are: 2.665573498 2.571328371
minpermdist> distances from newmindist and origin at atom 1 are: 2.684582603 2.590140955
minpermdist> distances from newmindist and origin at atom 1 are: 2.225286741 2.180982056
minpermdist> distances from newmindist and origin at atom 1 are: 2.472813654 2.434606978
minpermdist> distances from newmindist and origin at atom 1 are: 1.949861668 1.899966597
minpermdist> distances from newmindist and origin at atom 1 are: 2.406686434 2.366097759
minpermdist> distances from newmindist and origin at atom 1 are: 5.988725133 5.925605124
minpermdist> distances from newmindist and origin at atom 1 are: 5.825624417 5.792144504
minpermdist> distances from newmindist and origin at atom 1 are: 5.955415793 5.896776172
minpermdist> distances from newmindist and origin at atom 1 are: 4.586061984 4.587833551
minpermdist> distances from newmindist and origin at atom 1 are: 3.958122972 3.941725293
minpermdist> distances from newmindist and origin at atom 1 are: 2.443491311 2.339945653
minpermdist> distances from newmindist and origin at atom 1 are: 2.542259145 2.504158071
minpermdist> distances from newmindist and origin at atom 1 are: 5.998131769 6.004980272
minpermdist> distances from newmindist and origin at atom 1 are: 3.652084337 3.632948309
minpermdist> distances from newmindist and origin at atom 1 are: 3.437711191 3.371278978
minpermdist> distances from newmindist and origin at atom 1 are: 5.949736792 5.878670494
minpermdist> distances from newmindist and origin at atom 1 are: 5.968716258 5.938421858
minpermdist> distances from newmindist and origin at atom 1 are: 4.291157009 4.290895858
minpermdist> distances from newmindist and origin at atom 1 are: 4.164349972 4.150301850
minpermdist> distances from newmindist and origin at atom 1 are: 5.051309007 5.035436227
minpermdist> distances from newmindist and origin at atom 1 are: 4.922320309 4.915795989
minpermdist> distances from newmindist and origin at atom 1 are: 5.426019061 5.419932154
minpermdist> distances from newmindist and origin at atom 1 are: 5.316362442 5.309833120
minpermdist> distances from newmindist and origin at atom 1 are: 6.178762903 6.103777950
minpermdist> distances from newmindist and origin at atom 1 are: 5.982838221 5.963332023
minpermdist> distances from newmindist and origin at atom 1 are: 1.523511092 1.491402860
minpermdist> distances from newmindist and origin at atom 1 are: 1.901365382 1.847684220
minpermdist> distances from newmindist and origin at atom 1 are: 2.481815197 2.358985975
minpermdist> distances from newmindist and origin at atom 1 are: 2.237238536 2.099467990
minpermdist> distances from newmindist and origin at atom 1 are: 3.109250670 3.015604514
minpermdist> distances from newmindist and origin at atom 1 are: 2.914717585 2.812260908
minpermdist> distances from newmindist and origin at atom 1 are: 3.280145535 3.208791351
minpermdist> distances from newmindist and origin at atom 1 are: 5.789388305 5.777799820
minpermdist> distances from newmindist and origin at atom 1 are: 5.764693966 5.729140796
minpermdist> distances from newmindist and origin at atom 1 are: 5.578714726 5.564340271
minpermdist> distances from newmindist and origin at atom 1 are: 5.685762847 5.672287356
minpermdist> distances from newmindist and origin at atom 1 are: 5.471056002 5.457081194
minpermdist> distances from newmindist and origin at atom 1 are: 5.172702934 5.157158016
minpermdist> distances from newmindist and origin at atom 1 are: 5.287044455 5.271688337
minpermdist> distances from newmindist and origin at atom 1 are: 4.554574632 4.550917004
minpermdist> distances from newmindist and origin at atom 1 are: 4.425829770 4.423927114
minpermdist> distances from newmindist and origin at atom 1 are: 4.683071165 4.679470362
minpermdist> distances from newmindist and origin at atom 1 are: 4.808446170 4.804217056
minpermdist> distances from newmindist and origin at atom 1 are: 4.036401486 4.020054185
minpermdist> distances from newmindist and origin at atom 1 are: 3.900856292 3.881115764
minpermdist> distances from newmindist and origin at atom 1 are: 2.708043883 2.596949201
minpermdist> distances from newmindist and origin at atom 1 are: 1.865987872 1.785993129
minpermdist> distances from newmindist and origin at atom 1 are: 2.468179659 2.344103571
minpermdist> distances from newmindist and origin at atom 1 are: 2.499941028 2.377506374
minpermdist> distances from newmindist and origin at atom 1 are: 2.181292242 2.135099684
minpermdist> distances from newmindist and origin at atom 1 are: 2.433347355 2.392881262
minpermdist> distances from newmindist and origin at atom 1 are: 1.899488922 1.846758909
minpermdist> distances from newmindist and origin at atom 1 are: 1.881426280 1.855144998
minpermdist> distances from newmindist and origin at atom 1 are: 5.960200681 5.930048797
minpermdist> distances from newmindist and origin at atom 1 are: 5.830758231 5.796271644
minpermdist> distances from newmindist and origin at atom 1 are: 5.934817046 5.900935894
minpermdist> distances from newmindist and origin at atom 1 are: 4.479509074 4.467429415
minpermdist> distances from newmindist and origin at atom 1 are: 3.816468654 3.797244395
minpermdist> distances from newmindist and origin at atom 1 are: 2.137105162 2.091583966
minpermdist> distances from newmindist and origin at atom 1 are: 1.046613575 1.047472771
Connection established between members of the U set.
>>>>> Path run for ts 47 ...
Plus side of path: 70 steps. Energy= -5768.108425 time= 10.49
Minus side of path: 92 steps. Energy= -5768.784887 time= 13.89
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.1084253 0.25072 -5767.8577008 0.92719 -5768.7848871 25.406 1.361 291.325 2.966
minpermdist> distances from newmindist and origin at atom 1 are: 0.1974930836E-05 0.2826480736E-05
Known (#36) *NEW* (Placed in 51)
minpermdist> distances from newmindist and origin at atom 1 are: 2.255368593 2.235095861
minpermdist> distances from newmindist and origin at atom 1 are: 6.014248435 5.902366221
minpermdist> distances from newmindist and origin at atom 1 are: 3.449667976 3.444153203
minpermdist> distances from newmindist and origin at atom 1 are: 3.224879818 3.170606586
minpermdist> distances from newmindist and origin at atom 1 are: 5.835475839 5.772501151
minpermdist> distances from newmindist and origin at atom 1 are: 5.828820962 5.833067578
minpermdist> distances from newmindist and origin at atom 1 are: 4.118193747 4.131041309
minpermdist> distances from newmindist and origin at atom 1 are: 3.986188631 3.984783935
minpermdist> distances from newmindist and origin at atom 1 are: 4.905894113 4.900229013
minpermdist> distances from newmindist and origin at atom 1 are: 4.773183358 4.777135493
minpermdist> distances from newmindist and origin at atom 1 are: 5.290441248 5.293963487
minpermdist> distances from newmindist and origin at atom 1 are: 5.177683534 5.181061642
minpermdist> distances from newmindist and origin at atom 1 are: 6.072181942 6.005208129
minpermdist> distances from newmindist and origin at atom 1 are: 5.870849785 5.860378786
minpermdist> distances from newmindist and origin at atom 1 are: 1.046985195 1.047718146
minpermdist> distances from newmindist and origin at atom 1 are: 1.525114571 1.491680723
minpermdist> distances from newmindist and origin at atom 1 are: 2.176836537 2.060143337
minpermdist> distances from newmindist and origin at atom 1 are: 1.893617310 1.757335284
minpermdist> distances from newmindist and origin at atom 1 are: 2.870920930 2.787773137
minpermdist> distances from newmindist and origin at atom 1 are: 2.659198501 2.566590375
minpermdist> distances from newmindist and origin at atom 1 are: 3.056740482 2.997578633
minpermdist> distances from newmindist and origin at atom 1 are: 5.661777039 5.659156007
minpermdist> distances from newmindist and origin at atom 1 are: 5.648855113 5.621904363
minpermdist> distances from newmindist and origin at atom 1 are: 5.446040892 5.440956303
minpermdist> distances from newmindist and origin at atom 1 are: 5.555783398 5.551332565
minpermdist> distances from newmindist and origin at atom 1 are: 5.335643739 5.331122780
minpermdist> distances from newmindist and origin at atom 1 are: 5.030776481 5.025331957
minpermdist> distances from newmindist and origin at atom 1 are: 5.148546126 5.142976852
minpermdist> distances from newmindist and origin at atom 1 are: 4.392470637 4.400676768
minpermdist> distances from newmindist and origin at atom 1 are: 4.258620577 4.269030778
minpermdist> distances from newmindist and origin at atom 1 are: 4.525803959 4.533598925
minpermdist> distances from newmindist and origin at atom 1 are: 4.655715675 4.662292539
minpermdist> distances from newmindist and origin at atom 1 are: 3.852483708 3.849029272
minpermdist> distances from newmindist and origin at atom 1 are: 3.710314515 3.703728547
minpermdist> distances from newmindist and origin at atom 1 are: 2.431363348 2.328636827
minpermdist> distances from newmindist and origin at atom 1 are: 1.433291905 1.364724253
minpermdist> distances from newmindist and origin at atom 1 are: 2.131276408 2.035870633
minpermdist> distances from newmindist and origin at atom 1 are: 2.202166398 2.086097806
minpermdist> distances from newmindist and origin at atom 1 are: 1.860452714 1.833593161
minpermdist> distances from newmindist and origin at atom 1 are: 2.149308321 2.127042100
minpermdist> distances from newmindist and origin at atom 1 are: 1.520931464 1.488099217
minpermdist> distances from newmindist and origin at atom 1 are: 1.827543404 1.771888169
minpermdist> distances from newmindist and origin at atom 1 are: 5.820048603 5.824732940
minpermdist> distances from newmindist and origin at atom 1 are: 5.715869019 5.689935893
minpermdist> distances from newmindist and origin at atom 1 are: 5.822226333 5.796908778
minpermdist> distances from newmindist and origin at atom 1 are: 4.311692454 4.311522527
minpermdist> distances from newmindist and origin at atom 1 are: 3.624512361 3.618586279
minpermdist> distances from newmindist and origin at atom 1 are: 1.761949298 1.735108327
minpermdist> distances from newmindist and origin at atom 1 are: 1.169325835 1.126274057
minpermdist> distances from newmindist and origin at atom 1 are: 1.094450050 1.047581329
Connection established between members of the U set.
minpermdist> distances from newmindist and origin at atom 1 are: 0.6452465995 0.6459230714
tryconnect> 60-iteration DNEB run for minima 1_S and 40_U using 3 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 1.102500000
Double-ended search iterations= 60 RMS= 0.0046 Dev= 28.99% S= 0.91 time= 22.80
No maximum in profile - using highest image
Following 0 images are candidates for TS: 1
Converged to TS (number of iterations): 9
DNEB run yielded 1 true transition state(s) time= 43.78
>>>>> Path run for ts 48 ...
Plus side of path: 64 steps. Energy= -5768.587898 time= 8.53
Minus side of path: 49 steps. Energy= -5767.812274 time= 6.51
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.5878981 0.77572 -5767.8121751 0.98987E-04 -5767.8122741 0.646 0.645 381.811 2.263
minpermdist> distances from newmindist and origin at atom 1 are: 0.1622483060E-05 0.2434826717E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.1286216390E-05 0.2021548510E-05
Known (#40) Known (#1)
Unconnected minimum 40 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 51 minima and 48 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 39 steps with 2 missing connections, weight= 3.2178
decide> The unconnected minima in the chain and their distances are:
43 1.14 44 51 1.05 15
minpermdist> distances from newmindist and origin at atom 1 are: 1.307879419 1.144030617
tryconnect> 100-iteration DNEB run for minima 43_F and 44_U using 5 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 2.182874588
Double-ended search iterations= 100 RMS= 0.0686 Dev= 43.75% S= 4.20 time= 62.87
Following 1 images are candidates for TS: 4
Converged to TS (number of iterations): 5
DNEB run yielded 1 true transition state(s) time= 22.63
minpermdist> distances from newmindist and origin at atom 1 are: 0.3187997289 0.2552493843E-05
isnewts> transition state is the same as number 38 energy= -5778.0687224783
tryconnect> Try the path again for ts 1 with pushoff= 0.2000000000E-02
>>>>> Path run for ts 49 ...
tryconnect> Trying this transition state path again with pushoff= 0.2000000000E-02
Plus side of path: 58 steps. Energy= -5778.668972 time= 7.74
Minus side of path: 82 steps. Energy= -5779.675493 time= 11.88
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5778.6689720 0.60025 -5778.0687225 1.6068 -5779.6754931 1.064 0.997 843.229 1.025
minpermdist> distances from newmindist and origin at atom 1 are: 0.3187997289 0.9568531009E-06
minpermdist> distances from newmindist and origin at atom 1 are: 0.6375994577 0.8628317924E-06
Known (#44) Known (#45)
Connection established between members of the U set.
minpermdist> distances from newmindist and origin at atom 1 are: 1.046985195 1.047718146
tryconnect> 100-iteration DNEB run for minima 15_S and 51_U using 5 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 1.477455444
Double-ended search iterations= 100 RMS= 0.0164 Dev= 64.46% S= 1.45 time= 62.94
Following 2 images are candidates for TS: 2 4
Converged to TS (number of iterations): 7
bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
Converged to TS (number of iterations): 11
DNEB run yielded 2 true transition state(s) time= 112.64
>>>>> Path run for ts 50 ...
Plus side of path: 56 steps. Energy= -5768.784887 time= 7.59
Minus side of path: 71 steps. Energy= -5769.745943 time= 10.72
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.7848871 1.9348 -5766.8500717 2.8959 -5769.7459431 1.198 1.047 853.936 1.012
minpermdist> distances from newmindist and origin at atom 1 are: 0.1215508442E-05 0.1507365535E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.1606228536E-05 0.1754340909E-05
Known (#51) Known (#15)
Unconnected minimum 51 found its way to S set.
>>>>> Path run for ts 51 ...
Plus side of path: 76 steps. Energy= -5768.784887 time= 11.00
Minus side of path: 60 steps. Energy= -5768.854787 time= 8.50
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5768.7848871 0.50915 -5768.2757374 0.57905 -5768.8547873 9.320 1.003 850.124 1.016
minpermdist> distances from newmindist and origin at atom 1 are: 0.1263350134E-05 0.1783536314E-05
Known (#51) *NEW* (Placed in 52)
minpermdist> distances from newmindist and origin at atom 1 are: 2.348598360 2.306763350
minpermdist> distances from newmindist and origin at atom 1 are: 6.003124019 5.984891665
minpermdist> distances from newmindist and origin at atom 1 are: 3.421558817 3.429740376
minpermdist> distances from newmindist and origin at atom 1 are: 3.180177291 3.156995879
minpermdist> distances from newmindist and origin at atom 1 are: 5.919322840 5.857134215
minpermdist> distances from newmindist and origin at atom 1 are: 6.039058290 5.915193624
minpermdist> distances from newmindist and origin at atom 1 are: 4.120192794 4.120199466
minpermdist> distances from newmindist and origin at atom 1 are: 3.962684853 3.973338618
minpermdist> distances from newmindist and origin at atom 1 are: 4.907386122 4.890991121
minpermdist> distances from newmindist and origin at atom 1 are: 4.774468702 4.767236728
minpermdist> distances from newmindist and origin at atom 1 are: 5.293350200 5.277372023
minpermdist> distances from newmindist and origin at atom 1 are: 5.180519821 5.164047056
minpermdist> distances from newmindist and origin at atom 1 are: 6.214232791 6.090704923
minpermdist> distances from newmindist and origin at atom 1 are: 6.008230373 5.946666285
minpermdist> distances from newmindist and origin at atom 1 are: 1.491402231 1.457657097
minpermdist> distances from newmindist and origin at atom 1 are: 1.836748174 1.780825400
minpermdist> distances from newmindist and origin at atom 1 are: 2.086623726 2.040076348
minpermdist> distances from newmindist and origin at atom 1 are: 1.788913929 1.733841580
minpermdist> distances from newmindist and origin at atom 1 are: 2.785022511 2.772845037
minpermdist> distances from newmindist and origin at atom 1 are: 2.585901153 2.550582113
minpermdist> distances from newmindist and origin at atom 1 are: 2.993049736 2.983716351
minpermdist> distances from newmindist and origin at atom 1 are: 5.672163082 5.642362611
minpermdist> distances from newmindist and origin at atom 1 are: 5.735022013 5.708170770
minpermdist> distances from newmindist and origin at atom 1 are: 5.457170210 5.423956886
minpermdist> distances from newmindist and origin at atom 1 are: 5.566702028 5.534606256
minpermdist> distances from newmindist and origin at atom 1 are: 5.356658817 5.313819157
minpermdist> distances from newmindist and origin at atom 1 are: 5.031977351 5.016206734
minpermdist> distances from newmindist and origin at atom 1 are: 5.149777023 5.134084965
minpermdist> distances from newmindist and origin at atom 1 are: 4.394177216 4.390298771
minpermdist> distances from newmindist and origin at atom 1 are: 4.260679143 4.258492705
minpermdist> distances from newmindist and origin at atom 1 are: 4.527443914 4.523444445
minpermdist> distances from newmindist and origin at atom 1 are: 4.657416628 4.652376372
minpermdist> distances from newmindist and origin at atom 1 are: 3.829043814 3.838154190
minpermdist> distances from newmindist and origin at atom 1 are: 3.685400891 3.692111918
minpermdist> distances from newmindist and origin at atom 1 are: 2.351056809 2.310754726
minpermdist> distances from newmindist and origin at atom 1 are: 1.411704485 1.341412179
minpermdist> distances from newmindist and origin at atom 1 are: 2.039768495 2.016330780
minpermdist> distances from newmindist and origin at atom 1 are: 2.106585107 2.085054214
minpermdist> distances from newmindist and origin at atom 1 are: 2.123068760 2.075073651
minpermdist> distances from newmindist and origin at atom 1 are: 2.379636218 2.337438499
minpermdist> distances from newmindist and origin at atom 1 are: 1.833063487 1.777011195
minpermdist> distances from newmindist and origin at atom 1 are: 1.830077863 1.774504123
minpermdist> distances from newmindist and origin at atom 1 are: 6.031074451 5.907760946
minpermdist> distances from newmindist and origin at atom 1 are: 5.906886450 5.776874211
minpermdist> distances from newmindist and origin at atom 1 are: 6.010172481 5.882744730
minpermdist> distances from newmindist and origin at atom 1 are: 4.301112831 4.300327522
minpermdist> distances from newmindist and origin at atom 1 are: 3.596024799 3.603463805
minpermdist> distances from newmindist and origin at atom 1 are: 1.744760499 1.717135749
minpermdist> distances from newmindist and origin at atom 1 are: 2.171680824 2.126144293
minpermdist> distances from newmindist and origin at atom 1 are: 1.829953345 1.803249352
minpermdist> distances from newmindist and origin at atom 1 are: 1.052825215 1.004038164
Unconnected minimum 52 found its way to S set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 52 minima and 51 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 40 steps with 1 missing connections, weight= 2.6162
decide> The unconnected minima in the chain and their distances are:
43 1.21 45
minpermdist> distances from newmindist and origin at atom 1 are: 1.253311668 1.213584388
tryconnect> 120-iteration DNEB run for minima 43_F and 45_S using 6 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 2.653297705
Double-ended search iterations= 120 RMS= 0.0092 Dev= 26.78% S= 1.70 time= 90.39
Following 2 images are candidates for TS: 1 5
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 3
DNEB run yielded 2 true transition state(s) time= 26.29
>>>>> Path run for ts 52 ...
Plus side of path: 91 steps. Energy= -5780.930102 time= 13.76
Minus side of path: 57 steps. Energy= -5779.086941 time= 7.23
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5780.9301024 2.3138 -5778.6163245 0.47062 -5779.0869414 31.846 1.164 512.789 1.685
minpermdist> distances from newmindist and origin at atom 1 are: 0.1241422721E-05 0.1839251506E-05
*NEW* (Placed in 53) Known (#43)
minpermdist> distances from newmindist and origin at atom 1 are: 6.367292672 6.301431727
minpermdist> distances from newmindist and origin at atom 1 are: 2.392177628 2.358057505
minpermdist> distances from newmindist and origin at atom 1 are: 5.004844934 4.896585968
minpermdist> distances from newmindist and origin at atom 1 are: 5.374534667 5.213854514
minpermdist> distances from newmindist and origin at atom 1 are: 2.272544681 2.206129840
minpermdist> distances from newmindist and origin at atom 1 are: 1.985948947 1.909864596
minpermdist> distances from newmindist and origin at atom 1 are: 4.439096545 4.411161826
minpermdist> distances from newmindist and origin at atom 1 are: 4.660099668 4.544587808
minpermdist> distances from newmindist and origin at atom 1 are: 3.610402484 3.547564835
minpermdist> distances from newmindist and origin at atom 1 are: 3.784705865 3.711718586
minpermdist> distances from newmindist and origin at atom 1 are: 2.991949355 2.911706527
minpermdist> distances from newmindist and origin at atom 1 are: 3.185548699 3.111870097
minpermdist> distances from newmindist and origin at atom 1 are: 2.778067559 2.743631329
minpermdist> distances from newmindist and origin at atom 1 are: 2.582270067 2.569629321
minpermdist> distances from newmindist and origin at atom 1 are: 6.025581801 5.986395127
minpermdist> distances from newmindist and origin at atom 1 are: 6.147823903 6.082160441
minpermdist> distances from newmindist and origin at atom 1 are: 5.918347341 5.766810399
minpermdist> distances from newmindist and origin at atom 1 are: 6.018249202 5.869718643
minpermdist> distances from newmindist and origin at atom 1 are: 5.609731119 5.448349897
minpermdist> distances from newmindist and origin at atom 1 are: 5.713739027 5.555927652
minpermdist> distances from newmindist and origin at atom 1 are: 5.493464480 5.327075247
minpermdist> distances from newmindist and origin at atom 1 are: 2.167026183 2.097415537
minpermdist> distances from newmindist and origin at atom 1 are: 1.583269872 1.518843652
minpermdist> distances from newmindist and origin at atom 1 are: 2.640181577 2.605089208
minpermdist> distances from newmindist and origin at atom 1 are: 2.404093987 2.364626285
minpermdist> distances from newmindist and origin at atom 1 are: 2.850161912 2.817521735
minpermdist> distances from newmindist and origin at atom 1 are: 3.436928643 3.369295239
minpermdist> distances from newmindist and origin at atom 1 are: 3.258064395 3.184707739
minpermdist> distances from newmindist and origin at atom 1 are: 4.204062657 4.136428199
minpermdist> distances from newmindist and origin at atom 1 are: 4.340047074 4.275565800
minpermdist> distances from newmindist and origin at atom 1 are: 4.059439120 3.987866166
minpermdist> distances from newmindist and origin at atom 1 are: 3.911197204 3.837184224
minpermdist> distances from newmindist and origin at atom 1 are: 4.768270705 4.654574882
minpermdist> distances from newmindist and origin at atom 1 are: 4.870047178 4.768201506
minpermdist> distances from newmindist and origin at atom 1 are: 5.816916441 5.662638234
minpermdist> distances from newmindist and origin at atom 1 are: 5.922409250 5.815016711
minpermdist> distances from newmindist and origin at atom 1 are: 6.111743025 5.966822654
minpermdist> distances from newmindist and origin at atom 1 are: 6.105858559 5.961210082
minpermdist> distances from newmindist and origin at atom 1 are: 6.248433048 6.182275790
minpermdist> distances from newmindist and origin at atom 1 are: 6.342833577 6.277829476
minpermdist> distances from newmindist and origin at atom 1 are: 6.144944276 6.079666468
minpermdist> distances from newmindist and origin at atom 1 are: 6.240998327 6.176428713
minpermdist> distances from newmindist and origin at atom 1 are: 1.248635645 1.165978920
minpermdist> distances from newmindist and origin at atom 1 are: 1.476720536 1.407318675
minpermdist> distances from newmindist and origin at atom 1 are: 1.031549001 0.9814663809
minpermdist> distances from newmindist and origin at atom 1 are: 4.369921016 4.304593163
minpermdist> distances from newmindist and origin at atom 1 are: 4.906640407 4.795242623
minpermdist> distances from newmindist and origin at atom 1 are: 5.986000288 5.907043948
minpermdist> distances from newmindist and origin at atom 1 are: 6.023923904 5.991711788
minpermdist> distances from newmindist and origin at atom 1 are: 6.037436096 5.996043700
minpermdist> distances from newmindist and origin at atom 1 are: 5.935730187 5.894180109
minpermdist> distances from newmindist and origin at atom 1 are: 6.061584706 5.978553990
Unconnected minimum 53 found its way to F set.
>>>>> Path run for ts 53 ...
Plus side of path: 57 steps. Energy= -5779.675493 time= 7.76
Minus side of path: 89 steps. Energy= -5780.930102 time= 12.00
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-5779.6754931 0.50500 -5779.1704932 1.7596 -5780.9301024 29.243 0.981 850.833 1.015
minpermdist> distances from newmindist and origin at atom 1 are: 0.4508509002 0.1301976600E-05
minpermdist> distances from newmindist and origin at atom 1 are: 0.1402528170E-05 0.2656870533E-05
Known (#45) Known (#53)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
48 -5767.8122741 0.98987E-04 -5767.8121751 0.77572 -5768.5878981 0.646 0.645 381.811 2.263
33 -5768.5878981 2.7130 -5765.8749388 2.6847 -5768.5596273 1.210 1.044 856.417 1.009
34 -5768.5596273 3.1360 -5765.4236680 3.1817 -5768.6053285 1.218 1.071 856.296 1.009
35 -5768.6053285 2.5465 -5766.0588136 3.4072 -5769.4660489 18.755 1.054 855.039 1.010
10 -5769.4660489 4.8893 -5764.5767563 5.1692 -5769.7459431 9.730 1.462 426.189 2.027
50 -5769.7459431 2.8959 -5766.8500717 1.9348 -5768.7848871 1.198 1.047 853.936 1.012
47 -5768.7848871 0.92719 -5767.8577008 0.25072 -5768.1084253 25.406 1.361 291.325 2.966
30 -5768.1084253 0.91837E-01 -5768.0165884 0.73451 -5768.7511003 9.334 0.779 348.742 2.477
11 -5768.7511003 5.6250 -5763.1260946 5.6292 -5768.7553094 1.184 1.077 860.619 1.004
28 -5768.7553094 5.6464 -5763.1089465 5.6484 -5768.7573260 1.185 1.077 860.579 1.004
29 -5768.7573260 5.7653 -5762.9919974 5.7654 -5768.7573910 26.472 1.078 860.625 1.004
12 -5768.7573910 5.5480 -5763.2094310 5.5914 -5768.8008692 18.773 1.075 860.473 1.004
13 -5768.8008692 3.3209 -5765.4800010 4.0319 -5769.5119295 9.615 1.076 851.422 1.015
14 -5769.5119295 1.8575 -5767.6544411 3.2228 -5770.8772541 22.648 1.032 847.497 1.019
1 -5770.8772541 6.8528 -5764.0244474 9.2718 -5773.2962896 14.036 1.643 348.504 2.479
43 -5773.2962896 0.49146 -5772.8048335 2.1003 -5774.9051454 9.729 1.006 810.517 1.066
44 -5774.9051454 0.42344 -5774.4817065 1.0715 -5775.5532225 0.748 0.724 813.358 1.062
26 -5775.5532225 1.7132 -5773.8399863 2.5167 -5776.3567209 1.086 1.007 838.013 1.031
27 -5776.3567209 0.36904 -5775.9876759 1.3412 -5777.3288438 1.048 0.982 852.096 1.014
4 -5777.3288438 5.8024 -5771.5264577 5.8042 -5777.3306526 22.362 1.078 860.594 1.004
41 -5777.3306526 5.9897 -5771.3409218 5.0660 -5776.4069664 1.195 1.081 858.964 1.006
22 -5776.4069664 5.2226 -5771.1843328 5.2247 -5776.4090495 1.184 1.073 860.576 1.004
23 -5776.4090495 5.8205 -5770.5885152 5.8244 -5776.4129610 1.205 1.092 860.284 1.004
24 -5776.4129610 5.7567 -5770.6563043 5.7550 -5776.4112596 1.188 1.080 860.568 1.004
25 -5776.4112596 1.0440 -5775.3672187 0.84025 -5776.2074725 1.104 1.007 856.826 1.008
5 -5776.2074725 5.7579 -5770.4495402 5.8004 -5776.2499780 22.596 1.079 860.485 1.004
19 -5776.2499780 4.1811 -5772.0688379 6.3121 -5778.3809409 1.229 1.109 855.816 1.010
20 -5778.3809409 5.7262 -5772.6547451 5.7229 -5778.3776681 1.203 1.090 860.258 1.004
21 -5778.3776681 0.90642 -5777.4712470 0.17022 -5777.6414622 9.806 0.683 794.890 1.087
6 -5777.6414622 5.8010 -5771.8404492 5.7997 -5777.6400993 1.214 1.092 860.246 1.004
18 -5777.6400993 0.69988 -5776.9402181 0.46864 -5777.4088575 22.552 0.664 820.218 1.053
17 -5777.4088575 4.8552 -5772.5536428 5.7873 -5778.3409034 25.612 1.076 859.025 1.006
16 -5778.3409034 5.7680 -5772.5729065 5.7933 -5778.3662427 9.991 1.091 860.306 1.004
40 -5778.3662427 5.6812 -5772.6850572 5.6943 -5778.3793941 9.992 1.091 860.095 1.005
15 -5778.3793941 3.6625 -5774.7168947 3.1144 -5777.8313138 22.373 1.274 546.166 1.582
39 -5777.8313138 0.58084E-01 -5777.7732294 0.89574 -5778.6689720 0.639 0.626 781.921 1.105
38 -5778.6689720 0.60025 -5778.0687225 1.6068 -5779.6754931 9.718 0.997 843.229 1.025
53 -5779.6754931 0.50500 -5779.1704932 1.7596 -5780.9301024 29.243 0.981 850.833 1.015
52 -5780.9301024 2.3138 -5778.6163245 0.47062 -5779.0869414 31.846 1.164 512.789 1.685
37 -5779.0869414 1.8882 -5777.1987172 1.8191 -5779.0178194 9.952 1.038 845.405 1.022
8 -5779.0178194 1.2352 -5777.7825857 0.63660E-01 -5777.8462458 9.576 1.121 182.028 4.747
2 -5777.8462458 0.33224 -5777.5140025 0.30488 -5777.8188873 10.099 0.953 154.109 5.606
Number of TS in the path = 42
Number of cycles = 6
Elapsed time= 14270.59
OPTIM> # of energy calls= 0 time= 0.00 %= 0.0
OPTIM> # of energy+gradient calls= 83365 time= 10925.87 %= 76.6
OPTIM> # of energy+gradient+Hessian calls= 159 time= 40.37 %= 0.3