diff --git a/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized b/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized index 0e6e97cd46..1309eff3a3 100644 --- a/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized +++ b/examples/PACKAGES/reaction/tiny_epoxy/in.tiny_epoxy.stabilized @@ -9,9 +9,9 @@ atom_style full pair_style lj/class2 8 -angle_style class2 +angle_style class2 -bond_style class2 +bond_style class2 dihedral_style class2 @@ -21,12 +21,12 @@ read_data tiny_epoxy.data velocity all create 300.0 4928459 dist gaussian -molecule mol1 rxn1_stp1_pre.data_template -molecule mol2 rxn1_stp1_post.data_template -molecule mol3 rxn1_stp2_post.data_template -molecule mol4 rxn2_stp1_pre.data_template -molecule mol5 rxn2_stp1_post.data_template -molecule mol6 rxn2_stp2_post.data_template +molecule mol1 rxn1_stp1_pre.molecule_template +molecule mol2 rxn1_stp1_post.molecule_template +molecule mol3 rxn1_stp2_post.molecule_template +molecule mol4 rxn2_stp1_pre.molecule_template +molecule mol5 rxn2_stp1_post.molecule_template +molecule mol6 rxn2_stp2_post.molecule_template thermo 50 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 deleted file mode 100644 index 6ca0361513..0000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.1 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (20 Nov 2019) - -WARNING-WARNING-WARNING-WARNING-WARNING -This LAMMPS executable was compiled using C++98 compatibility. -Please report the compiler info below at https://github.com/lammps/lammps/issues/1659 -GNU C++ 4.8.5 -WARNING-WARNING-WARNING-WARNING-WARNING - -Reading data file ... - orthogonal box = (10 -10 -15) to (30 20 10) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 118 atoms - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 18 = max dihedrals/atom - scanning impropers ... - 4 = max impropers/atom - reading bonds ... - 123 bonds - reading angles ... - 221 angles - reading dihedrals ... - 302 dihedrals - reading impropers ... - 115 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 4 = max # of 1-2 neighbors - 10 = max # of 1-3 neighbors - 19 = max # of 1-4 neighbors - 22 = max # of special neighbors - special bonds CPU = 0.000286808 secs - read_data CPU = 0.00724107 secs -Read molecule mol1: - 31 atoms with max type 10 - 30 bonds with max type 15 - 53 angles with max type 29 - 66 dihedrals with max type 39 - 31 impropers with max type 5 -Read molecule mol2: - 31 atoms with max type 10 - 30 bonds with max type 17 - 55 angles with max type 36 - 75 dihedrals with max type 51 - 34 impropers with max type 5 -Read molecule mol3: - 31 atoms with max type 11 - 30 bonds with max type 18 - 53 angles with max type 37 - 72 dihedrals with max type 53 - 31 impropers with max type 5 -Read molecule mol4: - 42 atoms with max type 11 - 41 bonds with max type 18 - 73 angles with max type 41 - 96 dihedrals with max type 54 - 43 impropers with max type 5 -Read molecule mol5: - 42 atoms with max type 11 - 41 bonds with max type 18 - 75 angles with max type 37 - 108 dihedrals with max type 53 - 46 impropers with max type 5 -Read molecule mol6: - 42 atoms with max type 11 - 41 bonds with max type 19 - 73 angles with max type 50 - 102 dihedrals with max type 66 - 43 impropers with max type 22 -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10 - ghost atom cutoff = 10 - binsize = 5, bins = 4 6 5 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 17.28 | 17.28 | 17.28 Mbytes -Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] - 0 300 0 0 0 0 - 50 391.52956 1 0 0 0 - 100 475.26826 1 1 0 0 - 150 605.26215 1 1 1 0 - 200 545.7485 1 1 1 0 - 250 461.64929 1 1 1 1 - 300 452.10611 1 1 1 1 - 350 379.61671 1 1 1 1 - 400 331.22444 1 1 1 1 - 450 275.63969 1 1 1 1 - 500 316.63407 1 1 1 1 - 550 261.39841 1 1 1 1 - 600 313.70928 1 1 1 1 - 650 294.24011 1 1 1 1 - 700 285.81736 1 1 1 1 - 750 340.37496 1 1 1 1 - 800 333.2496 1 1 1 1 - 850 307.40826 1 1 1 1 - 900 304.68718 1 1 1 1 - 950 328.0289 1 1 1 1 - 1000 290.22808 1 1 1 1 - 1050 272.78518 1 1 1 1 - 1100 291.30546 1 1 1 1 - 1150 320.33992 1 1 1 1 - 1200 330.57057 1 1 1 1 - 1250 300.51008 1 1 1 1 - 1300 293.6209 1 1 1 1 - 1350 324.36604 1 1 1 1 - 1400 331.15408 1 1 1 1 - 1450 302.23396 1 1 1 1 - 1500 297.55562 1 1 1 1 - 1550 277.3187 1 1 1 1 - 1600 289.66052 1 1 1 1 - 1650 281.85404 1 1 1 1 - 1700 293.4999 1 1 1 1 - 1750 306.21866 1 1 1 1 - 1800 283.22696 1 1 1 1 - 1850 295.10473 1 1 1 1 - 1900 317.3843 1 1 1 1 - 1950 305.14825 1 1 1 1 - 2000 289.00911 1 1 1 1 -Loop time of 1.87066 on 1 procs for 2000 steps with 118 atoms - -Performance: 92.374 ns/day, 0.260 hours/ns, 1069.141 timesteps/s -98.4% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.12832 | 0.12832 | 0.12832 | 0.0 | 6.86 -Bond | 0.77458 | 0.77458 | 0.77458 | 0.0 | 41.41 -Neigh | 0.45068 | 0.45068 | 0.45068 | 0.0 | 24.09 -Comm | 0.029785 | 0.029785 | 0.029785 | 0.0 | 1.59 -Output | 0.31635 | 0.31635 | 0.31635 | 0.0 | 16.91 -Modify | 0.16657 | 0.16657 | 0.16657 | 0.0 | 8.90 -Other | | 0.004368 | | | 0.23 - -Nlocal: 118 ave 118 max 118 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 332 ave 332 max 332 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 4338 ave 4338 max 4338 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4338 -Ave neighs/atom = 36.7627 -Ave special neighs/atom = 10.5763 -Neighbor list builds = 2000 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 deleted file mode 100644 index 4673ba3980..0000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy/log.20Nov19.tiny_epoxy.stabilized.g++.4 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (20 Nov 2019) - -WARNING-WARNING-WARNING-WARNING-WARNING -This LAMMPS executable was compiled using C++98 compatibility. -Please report the compiler info below at https://github.com/lammps/lammps/issues/1659 -GNU C++ 4.8.5 -WARNING-WARNING-WARNING-WARNING-WARNING - -Reading data file ... - orthogonal box = (10 -10 -15) to (30 20 10) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 118 atoms - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 18 = max dihedrals/atom - scanning impropers ... - 4 = max impropers/atom - reading bonds ... - 123 bonds - reading angles ... - 221 angles - reading dihedrals ... - 302 dihedrals - reading impropers ... - 115 impropers -Finding 1-2 1-3 1-4 neighbors ... - special bond factors lj: 0 0 0 - special bond factors coul: 0 0 0 - 4 = max # of 1-2 neighbors - 10 = max # of 1-3 neighbors - 19 = max # of 1-4 neighbors - 22 = max # of special neighbors - special bonds CPU = 0.000239905 secs - read_data CPU = 0.0080783 secs -Read molecule mol1: - 31 atoms with max type 10 - 30 bonds with max type 15 - 53 angles with max type 29 - 66 dihedrals with max type 39 - 31 impropers with max type 5 -Read molecule mol2: - 31 atoms with max type 10 - 30 bonds with max type 17 - 55 angles with max type 36 - 75 dihedrals with max type 51 - 34 impropers with max type 5 -Read molecule mol3: - 31 atoms with max type 11 - 30 bonds with max type 18 - 53 angles with max type 37 - 72 dihedrals with max type 53 - 31 impropers with max type 5 -Read molecule mol4: - 42 atoms with max type 11 - 41 bonds with max type 18 - 73 angles with max type 41 - 96 dihedrals with max type 54 - 43 impropers with max type 5 -Read molecule mol5: - 42 atoms with max type 11 - 41 bonds with max type 18 - 75 angles with max type 37 - 108 dihedrals with max type 53 - 46 impropers with max type 5 -Read molecule mol6: - 42 atoms with max type 11 - 41 bonds with max type 19 - 73 angles with max type 50 - 102 dihedrals with max type 66 - 43 impropers with max type 22 -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp_REACT defined -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10 - ghost atom cutoff = 10 - binsize = 5, bins = 4 6 5 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Setting up Verlet run ... - Unit style : real - Current step : 0 - Time step : 1 -Per MPI rank memory allocation (min/avg/max) = 16.26 | 16.45 | 16.63 Mbytes -Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] - 0 300 0 0 0 0 - 50 391.52956 1 0 0 0 - 100 475.26826 1 1 0 0 - 150 605.26215 1 1 1 0 - 200 545.7485 1 1 1 0 - 250 461.64929 1 1 1 1 - 300 452.10611 1 1 1 1 - 350 379.61671 1 1 1 1 - 400 331.22444 1 1 1 1 - 450 275.63969 1 1 1 1 - 500 316.63407 1 1 1 1 - 550 261.39841 1 1 1 1 - 600 313.70928 1 1 1 1 - 650 294.24011 1 1 1 1 - 700 285.81736 1 1 1 1 - 750 340.37496 1 1 1 1 - 800 333.2496 1 1 1 1 - 850 307.40826 1 1 1 1 - 900 304.68718 1 1 1 1 - 950 328.0289 1 1 1 1 - 1000 290.22808 1 1 1 1 - 1050 272.78518 1 1 1 1 - 1100 291.30546 1 1 1 1 - 1150 320.33992 1 1 1 1 - 1200 330.57057 1 1 1 1 - 1250 300.51008 1 1 1 1 - 1300 293.6209 1 1 1 1 - 1350 324.36604 1 1 1 1 - 1400 331.15408 1 1 1 1 - 1450 302.23396 1 1 1 1 - 1500 297.55562 1 1 1 1 - 1550 277.3187 1 1 1 1 - 1600 289.66052 1 1 1 1 - 1650 281.85404 1 1 1 1 - 1700 293.4999 1 1 1 1 - 1750 306.21866 1 1 1 1 - 1800 283.22695 1 1 1 1 - 1850 295.10472 1 1 1 1 - 1900 317.38431 1 1 1 1 - 1950 305.14824 1 1 1 1 - 2000 289.00909 1 1 1 1 -Loop time of 0.689125 on 4 procs for 2000 steps with 118 atoms - -Performance: 250.753 ns/day, 0.096 hours/ns, 2902.231 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.02002 | 0.030617 | 0.053133 | 7.7 | 4.44 -Bond | 0.10356 | 0.18908 | 0.22691 | 11.6 | 27.44 -Neigh | 0.16721 | 0.17002 | 0.17247 | 0.5 | 24.67 -Comm | 0.057286 | 0.12002 | 0.21612 | 17.0 | 17.42 -Output | 0.00028991 | 0.00034121 | 0.00049323 | 0.0 | 0.05 -Modify | 0.17626 | 0.17675 | 0.17721 | 0.1 | 25.65 -Other | | 0.002287 | | | 0.33 - -Nlocal: 29.5 ave 41 max 18 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Nghost: 306 ave 349 max 269 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Neighs: 1084.5 ave 2154 max 397 min -Histogram: 1 0 1 1 0 0 0 0 0 1 - -Total # of neighbors = 4338 -Ave neighs/atom = 36.7627 -Ave special neighs/atom = 10.5763 -Neighbor list builds = 2000 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/log.4Nov2022.tiny_epoxy.stabilized.g++.1 b/examples/PACKAGES/reaction/tiny_epoxy/log.4Nov2022.tiny_epoxy.stabilized.g++.1 new file mode 100644 index 0000000000..b5eb8c4157 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_epoxy/log.4Nov2022.tiny_epoxy.stabilized.g++.1 @@ -0,0 +1,189 @@ +LAMMPS (4 Nov 2022) +Reading data file ... + orthogonal box = (10 -10 -15) to (30 20 10) + 1 by 1 by 1 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 118 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 123 bonds + reading angles ... + 221 angles + reading dihedrals ... + 302 dihedrals + reading impropers ... + 115 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 19 = max # of 1-4 neighbors + 22 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.022 seconds +Read molecule template mol1: + 1 molecules + 0 fragments + 31 atoms with max type 10 + 30 bonds with max type 15 + 53 angles with max type 29 + 66 dihedrals with max type 39 + 3 impropers with max type 5 +Read molecule template mol2: + 1 molecules + 0 fragments + 31 atoms with max type 10 + 30 bonds with max type 17 + 55 angles with max type 36 + 75 dihedrals with max type 51 + 2 impropers with max type 5 +Read molecule template mol3: + 1 molecules + 0 fragments + 31 atoms with max type 11 + 30 bonds with max type 18 + 53 angles with max type 37 + 72 dihedrals with max type 53 + 3 impropers with max type 5 +Read molecule template mol4: + 1 molecules + 0 fragments + 42 atoms with max type 11 + 41 bonds with max type 18 + 73 angles with max type 41 + 96 dihedrals with max type 54 + 3 impropers with max type 5 +Read molecule template mol5: + 1 molecules + 0 fragments + 42 atoms with max type 11 + 41 bonds with max type 18 + 75 angles with max type 37 + 108 dihedrals with max type 53 + 2 impropers with max type 5 +Read molecule template mol6: + 1 molecules + 0 fragments + 42 atoms with max type 11 + 41 bonds with max type 19 + 73 angles with max type 50 + 102 dihedrals with max type 66 + 3 impropers with max type 22 +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 4 6 5 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 16.64 | 16.64 | 16.64 Mbytes + Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] + 0 300 0 0 0 0 + 50 378.29345 1 0 0 0 + 100 471.04152 1 1 0 0 + 150 583.79755 1 1 1 0 + 200 526.00812 1 1 1 1 + 250 429.56812 1 1 1 1 + 300 512.54655 1 1 1 1 + 350 461.18357 1 1 1 1 + 400 379.38965 1 1 1 1 + 450 424.89528 1 1 1 1 + 500 324.72257 1 1 1 1 + 550 302.91042 1 1 1 1 + 600 253.80911 1 1 1 1 + 650 252.90262 1 1 1 1 + 700 270.62628 1 1 1 1 + 750 311.64391 1 1 1 1 + 800 318.9413 1 1 1 1 + 850 354.20196 1 1 1 1 + 900 302.19641 1 1 1 1 + 950 316.97905 1 1 1 1 + 1000 303.08194 1 1 1 1 + 1050 317.51619 1 1 1 1 + 1100 287.57204 1 1 1 1 + 1150 226.72101 1 1 1 1 + 1200 283.97519 1 1 1 1 + 1250 287.0607 1 1 1 1 + 1300 327.65278 1 1 1 1 + 1350 316.06809 1 1 1 1 + 1400 337.69947 1 1 1 1 + 1450 326.12278 1 1 1 1 + 1500 300.89265 1 1 1 1 + 1550 325.2415 1 1 1 1 + 1600 294.1844 1 1 1 1 + 1650 293.98596 1 1 1 1 + 1700 317.35477 1 1 1 1 + 1750 296.97768 1 1 1 1 + 1800 274.97297 1 1 1 1 + 1850 335.36697 1 1 1 1 + 1900 315.3756 1 1 1 1 + 1950 260.65335 1 1 1 1 + 2000 354.03612 1 1 1 1 +Loop time of 0.909774 on 1 procs for 2000 steps with 118 atoms + +Performance: 189.937 ns/day, 0.126 hours/ns, 2198.347 timesteps/s, 259.405 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10261 | 0.10261 | 0.10261 | 0.0 | 11.28 +Bond | 0.63695 | 0.63695 | 0.63695 | 0.0 | 70.01 +Neigh | 0.013916 | 0.013916 | 0.013916 | 0.0 | 1.53 +Comm | 0.0057214 | 0.0057214 | 0.0057214 | 0.0 | 0.63 +Output | 0.0005856 | 0.0005856 | 0.0005856 | 0.0 | 0.06 +Modify | 0.14641 | 0.14641 | 0.14641 | 0.0 | 16.09 +Other | | 0.003576 | | | 0.39 + +Nlocal: 118 ave 118 max 118 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 372 ave 372 max 372 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3487 ave 3487 max 3487 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3487 +Ave neighs/atom = 29.550847 +Ave special neighs/atom = 10.576271 +Neighbor list builds = 68 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/log.4Nov2022.tiny_epoxy.stabilized.g++.4 b/examples/PACKAGES/reaction/tiny_epoxy/log.4Nov2022.tiny_epoxy.stabilized.g++.4 new file mode 100644 index 0000000000..5d6ac8ab21 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_epoxy/log.4Nov2022.tiny_epoxy.stabilized.g++.4 @@ -0,0 +1,190 @@ +LAMMPS (4 Nov 2022) +WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:529) +Reading data file ... + orthogonal box = (10 -10 -15) to (30 20 10) + 1 by 2 by 2 MPI processor grid + reading atom labelmap ... + reading bond labelmap ... + reading angle labelmap ... + reading dihedral labelmap ... + reading improper labelmap ... + reading atoms ... + 118 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 18 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 123 bonds + reading angles ... + 221 angles + reading dihedrals ... + 302 dihedrals + reading impropers ... + 115 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 10 = max # of 1-3 neighbors + 19 = max # of 1-4 neighbors + 22 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.009 seconds +Read molecule template mol1: + 1 molecules + 0 fragments + 31 atoms with max type 10 + 30 bonds with max type 15 + 53 angles with max type 29 + 66 dihedrals with max type 39 + 3 impropers with max type 5 +Read molecule template mol2: + 1 molecules + 0 fragments + 31 atoms with max type 10 + 30 bonds with max type 17 + 55 angles with max type 36 + 75 dihedrals with max type 51 + 2 impropers with max type 5 +Read molecule template mol3: + 1 molecules + 0 fragments + 31 atoms with max type 11 + 30 bonds with max type 18 + 53 angles with max type 37 + 72 dihedrals with max type 53 + 3 impropers with max type 5 +Read molecule template mol4: + 1 molecules + 0 fragments + 42 atoms with max type 11 + 41 bonds with max type 18 + 73 angles with max type 41 + 96 dihedrals with max type 54 + 3 impropers with max type 5 +Read molecule template mol5: + 1 molecules + 0 fragments + 42 atoms with max type 11 + 41 bonds with max type 18 + 75 angles with max type 37 + 108 dihedrals with max type 53 + 2 impropers with max type 5 +Read molecule template mol6: + 1 molecules + 0 fragments + 42 atoms with max type 11 + 41 bonds with max type 19 + 73 angles with max type 50 + 102 dihedrals with max type 66 + 3 impropers with max type 22 +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: +- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012 +The log file lists these citations in BibTeX format. + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10 + ghost atom cutoff = 10 + binsize = 5, bins = 4 6 5 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 16.63 | 16.63 | 16.64 Mbytes + Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4] + 0 300 0 0 0 0 + 50 378.29345 1 0 0 0 + 100 471.04152 1 1 0 0 + 150 583.79755 1 1 1 0 + 200 526.00812 1 1 1 1 + 250 429.56812 1 1 1 1 + 300 512.54655 1 1 1 1 + 350 461.18357 1 1 1 1 + 400 379.38965 1 1 1 1 + 450 424.89528 1 1 1 1 + 500 324.72257 1 1 1 1 + 550 302.91042 1 1 1 1 + 600 253.80911 1 1 1 1 + 650 252.90262 1 1 1 1 + 700 270.62628 1 1 1 1 + 750 311.64391 1 1 1 1 + 800 318.9413 1 1 1 1 + 850 354.20196 1 1 1 1 + 900 302.19641 1 1 1 1 + 950 316.97905 1 1 1 1 + 1000 303.08194 1 1 1 1 + 1050 317.51619 1 1 1 1 + 1100 287.57204 1 1 1 1 + 1150 226.72101 1 1 1 1 + 1200 283.97519 1 1 1 1 + 1250 287.0607 1 1 1 1 + 1300 327.65278 1 1 1 1 + 1350 316.06809 1 1 1 1 + 1400 337.69947 1 1 1 1 + 1450 326.12278 1 1 1 1 + 1500 300.89265 1 1 1 1 + 1550 325.2415 1 1 1 1 + 1600 294.1844 1 1 1 1 + 1650 293.98596 1 1 1 1 + 1700 317.35477 1 1 1 1 + 1750 296.97768 1 1 1 1 + 1800 274.97297 1 1 1 1 + 1850 335.36698 1 1 1 1 + 1900 315.3756 1 1 1 1 + 1950 260.65334 1 1 1 1 + 2000 354.03612 1 1 1 1 +Loop time of 0.473184 on 4 procs for 2000 steps with 118 atoms + +Performance: 365.186 ns/day, 0.066 hours/ns, 4226.686 timesteps/s, 498.749 katom-step/s +100.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.01651 | 0.024868 | 0.039209 | 5.4 | 5.26 +Bond | 0.072805 | 0.16458 | 0.21783 | 13.9 | 34.78 +Neigh | 0.0056701 | 0.0057265 | 0.0057792 | 0.1 | 1.21 +Comm | 0.028105 | 0.095922 | 0.19546 | 20.3 | 20.27 +Output | 0.00034311 | 0.00041507 | 0.0006278 | 0.0 | 0.09 +Modify | 0.17725 | 0.17761 | 0.17826 | 0.1 | 37.54 +Other | | 0.004064 | | | 0.86 + +Nlocal: 29.5 ave 45 max 7 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Nghost: 315 ave 343 max 287 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 871.75 ave 1772 max 236 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 3487 +Ave neighs/atom = 29.550847 +Ave special neighs/atom = 10.576271 +Neighbor list builds = 68 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/rxn1_stp1_post.data_template b/examples/PACKAGES/reaction/tiny_epoxy/rxn1_stp1_post.data_template deleted file mode 100644 index e510883432..0000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy/rxn1_stp1_post.data_template +++ /dev/null @@ -1,315 +0,0 @@ -rxn1_stp1_post - -31 atoms -30 bonds -55 angles -75 dihedrals -34 impropers - -Types - -1 1 -2 6 -3 1 -4 7 -5 4 -6 7 -7 8 -8 8 -9 8 -10 8 -11 8 -12 9 -13 1 -14 1 -15 9 -16 9 -17 1 -18 1 -19 10 -20 8 -21 8 -22 8 -23 8 -24 10 -25 10 -26 10 -27 10 -28 8 -29 8 -30 8 -31 8 - -Charges - -1 0.000000 -2 0.000000 -3 0.000000 -4 0.100000 -5 0.000000 -6 0.000000 -7 0.000000 -8 0.000000 -9 0.000000 -10 0.000000 -11 0.000000 -12 0.000000 -13 0.000000 -14 0.000000 -15 -0.025000 -16 -0.025000 -17 0.000000 -18 0.000000 -19 0.000000 -20 0.000000 -21 0.000000 -22 0.000000 -23 0.000000 -24 0.000000 -25 0.000000 -26 0.000000 -27 0.000000 -28 0.000000 -29 0.000000 -30 0.000000 -31 0.000000 - -Coords - -1 22.582573 10.988183 -5.014054 -2 23.904713 10.750493 -4.202215 -3 23.989172 9.487042 -3.323374 -4 24.067001 11.723383 -4.037435 -5 24.627851 7.325302 -3.319944 -6 24.554632 8.418972 -4.080365 -7 22.667763 11.445703 -5.999605 -8 21.787441 10.247643 -4.916974 -9 24.964962 10.712683 -4.449374 -10 24.616703 9.689913 -2.456034 -11 22.989313 9.208153 -2.991455 -12 18.808882 13.758042 -3.958724 -13 19.293213 12.549683 -3.196594 -14 20.810543 12.417832 -3.417504 -15 21.090193 12.251203 -4.891234 -16 17.657042 16.437199 -3.985224 -17 19.126713 16.210239 -4.245154 -18 19.589151 14.957593 -3.479565 -19 19.000433 13.609432 -5.041715 -20 18.761223 11.614392 -3.573184 -21 19.082903 12.688992 -2.085145 -22 21.202852 11.511562 -2.848624 -23 21.328482 13.360252 -3.038924 -24 19.949852 12.199403 -5.680355 -25 21.477343 13.247442 -5.445915 -26 17.080341 15.555528 -4.334374 -27 17.319832 17.341927 -4.532204 -28 19.720472 17.115158 -3.887564 -29 19.298622 16.058659 -5.361685 -30 19.410772 15.105113 -2.363724 -31 20.700163 14.782252 -3.666344 - -Bonds - -1 1 1 8 -2 16 1 2 -3 1 1 7 -4 13 1 15 -5 16 3 2 -6 12 2 9 -7 17 2 4 -8 3 3 6 -9 1 3 10 -10 1 3 11 -11 8 6 5 -12 13 13 12 -13 13 18 12 -14 14 12 19 -15 15 13 14 -16 1 13 20 -17 1 13 21 -18 13 14 15 -19 1 14 22 -20 1 14 23 -21 14 15 24 -22 14 15 25 -23 13 17 16 -24 14 16 26 -25 14 16 27 -26 15 17 18 -27 1 17 28 -28 1 17 29 -29 1 18 30 -30 1 18 31 - -Angles - -1 30 2 1 8 -2 2 8 1 7 -3 26 8 1 15 -4 30 2 1 7 -5 31 2 1 15 -6 26 7 1 15 -7 32 1 2 3 -8 33 1 2 9 -9 34 1 2 4 -10 33 3 2 9 -11 34 3 2 4 -12 35 4 2 9 -13 36 2 3 6 -14 30 2 3 10 -15 30 2 3 11 -16 3 6 3 10 -17 3 6 3 11 -18 2 10 3 11 -19 22 3 6 5 -20 23 13 12 18 -21 24 13 12 19 -22 24 18 12 19 -23 25 14 13 12 -24 26 20 13 12 -25 26 21 13 12 -26 27 14 13 20 -27 27 14 13 21 -28 2 20 13 21 -29 25 13 14 15 -30 27 13 14 22 -31 27 13 14 23 -32 26 22 14 15 -33 26 23 14 15 -34 2 22 14 23 -35 23 1 15 14 -36 24 1 15 24 -37 24 1 15 25 -38 24 14 15 24 -39 24 14 15 25 -40 28 24 15 25 -41 24 17 16 26 -42 24 17 16 27 -43 28 26 16 27 -44 25 18 17 16 -45 26 28 17 16 -46 26 29 17 16 -47 27 18 17 28 -48 27 18 17 29 -49 2 28 17 29 -50 25 17 18 12 -51 26 30 18 12 -52 26 31 18 12 -53 27 17 18 30 -54 27 17 18 31 -55 2 30 18 31 - -Dihedrals - -1 40 8 1 2 3 -2 41 8 1 2 9 -3 42 8 1 2 4 -4 40 7 1 2 3 -5 41 7 1 2 9 -6 42 7 1 2 4 -7 43 15 1 2 3 -8 44 15 1 2 9 -9 45 15 1 2 4 -10 28 8 1 15 14 -11 30 8 1 15 24 -12 30 8 1 15 25 -13 46 2 1 15 14 -14 47 2 1 15 24 -15 47 2 1 15 25 -16 28 7 1 15 14 -17 30 7 1 15 24 -18 30 7 1 15 25 -19 48 6 3 2 1 -20 40 10 3 2 1 -21 40 11 3 2 1 -22 49 6 3 2 9 -23 41 10 3 2 9 -24 41 11 3 2 9 -25 50 6 3 2 4 -26 42 10 3 2 4 -27 42 11 3 2 4 -28 51 2 3 6 5 -29 7 10 3 6 5 -30 7 11 3 6 5 -31 27 14 13 12 18 -32 28 20 13 12 18 -33 28 21 13 12 18 -34 29 14 13 12 19 -35 30 20 13 12 19 -36 30 21 13 12 19 -37 27 17 18 12 13 -38 28 30 18 12 13 -39 28 31 18 12 13 -40 29 17 18 12 19 -41 30 30 18 12 19 -42 30 31 18 12 19 -43 31 12 13 14 15 -44 32 22 14 13 12 -45 32 23 14 13 12 -46 32 20 13 14 15 -47 33 20 13 14 22 -48 33 20 13 14 23 -49 32 21 13 14 15 -50 33 21 13 14 22 -51 33 21 13 14 23 -52 27 13 14 15 1 -53 29 13 14 15 24 -54 29 13 14 15 25 -55 28 22 14 15 1 -56 30 22 14 15 24 -57 30 22 14 15 25 -58 28 23 14 15 1 -59 30 23 14 15 24 -60 30 23 14 15 25 -61 29 18 17 16 26 -62 30 28 17 16 26 -63 30 29 17 16 26 -64 29 18 17 16 27 -65 30 28 17 16 27 -66 30 29 17 16 27 -67 31 16 17 18 12 -68 32 30 18 17 16 -69 32 31 18 17 16 -70 32 28 17 18 12 -71 33 28 17 18 30 -72 33 28 17 18 31 -73 32 29 17 18 12 -74 33 29 17 18 30 -75 33 29 17 18 31 - -Impropers - -1 4 13 12 18 19 -2 5 17 16 26 27 -3 1 2 1 8 7 -4 1 2 1 8 15 -5 1 8 1 7 15 -6 1 2 1 7 15 -7 1 1 2 3 9 -8 1 1 2 3 4 -9 1 1 2 4 9 -10 1 3 2 4 9 -11 1 2 3 6 10 -12 1 2 3 6 11 -13 1 2 3 10 11 -14 1 6 3 10 11 -15 1 14 13 20 12 -16 1 14 13 21 12 -17 1 20 13 21 12 -18 1 14 13 20 21 -19 1 13 14 22 15 -20 1 13 14 23 15 -21 1 13 14 22 23 -22 1 22 14 23 15 -23 1 1 15 14 24 -24 1 1 15 14 25 -25 1 1 15 24 25 -26 1 14 15 24 25 -27 1 18 17 28 16 -28 1 18 17 29 16 -29 1 28 17 29 16 -30 1 18 17 28 29 -31 1 17 18 30 12 -32 1 17 18 31 12 -33 1 30 18 31 12 -34 1 17 18 30 31 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/rxn1_stp1_post.molecule_template b/examples/PACKAGES/reaction/tiny_epoxy/rxn1_stp1_post.molecule_template new file mode 100644 index 0000000000..4db26814c5 --- /dev/null +++ b/examples/PACKAGES/reaction/tiny_epoxy/rxn1_stp1_post.molecule_template @@ -0,0 +1,317 @@ +rxn1_stp1_post + + 31 atoms + 30 bonds + 55 angles + 75 dihedrals + 2 impropers + +Coords + + 1 22.582572937 10.988183022 -5.014054298 + 2 23.904712677 10.750493050 -4.202214718 + 3 23.989171982 9.487042427 -3.323374271 + 4 24.067001343 11.723382950 -4.037434578 + 5 24.627851486 7.325302124 -3.319944382 + 6 24.554632187 8.418972015 -4.080364704 + 7 22.667762756 11.445702553 -5.999605179 + 8 21.787441254 10.247642517 -4.916974068 + 9 24.964962006 10.712682724 -4.449374199 + 10 24.616703033 9.689912796 -2.456034422 + 11 22.989313126 9.208152771 -2.991454601 + 12 18.808881760 13.758042336 -3.958724499 + 13 19.293212891 12.549682617 -3.196594477 + 14 20.810543060 12.417832375 -3.417504311 + 15 21.090192795 12.251202583 -4.891234398 + 16 17.657041550 16.437198639 -3.985224247 + 17 19.126712799 16.210239410 -4.245154381 + 18 19.589151382 14.957592964 -3.479564667 + 19 19.000432968 13.609432220 -5.041714668 + 20 18.761222839 11.614392281 -3.573184490 + 21 19.082902908 12.688992500 -2.085144520 + 22 21.202852249 11.511562347 -2.848624468 + 23 21.328481674 13.360252380 -3.038924456 + 24 19.949851990 12.199402809 -5.680355072 + 25 21.477342606 13.247442245 -5.445915222 + 26 17.080341339 15.555527687 -4.334374428 + 27 17.319831848 17.341926575 -4.532204151 + 28 19.720472336 17.115158081 -3.887564182 + 29 19.298622131 16.058658600 -5.361684799 + 30 19.410772324 15.105113029 -2.363724470 + 31 20.700162888 14.782252312 -3.666344166 + +Types + + 1 c2 + 2 c3 + 3 c2 + 4 oc + 5 cp + 6 oc + 7 hc + 8 hc + 9 hc + 10 hc + 11 hc + 12 na + 13 c2 + 14 c2 + 15 na + 16 na + 17 c2 + 18 c2 + 19 hn + 20 hc + 21 hc + 22 hc + 23 hc + 24 hn + 25 hn + 26 hn + 27 hn + 28 hc + 29 hc + 30 hc + 31 hc + +Charges + + 1 0.000000 + 2 0.000000 + 3 0.000000 + 4 0.100000 + 5 0.000000 + 6 0.000000 + 7 0.000000 + 8 0.000000 + 9 0.000000 + 10 0.000000 + 11 0.000000 + 12 0.000000 + 13 0.000000 + 14 0.000000 + 15 -0.025000 + 16 -0.025000 + 17 0.000000 + 18 0.000000 + 19 0.000000 + 20 0.000000 + 21 0.000000 + 22 0.000000 + 23 0.000000 + 24 0.000000 + 25 0.000000 + 26 0.000000 + 27 0.000000 + 28 0.000000 + 29 0.000000 + 30 0.000000 + 31 0.000000 + +Molecules + + 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + 19 1 + 20 1 + 21 1 + 22 1 + 23 1 + 24 1 + 25 1 + 26 1 + 27 1 + 28 1 + 29 1 + 30 1 + 31 1 + +Bonds + + 1 c2-hc 1 8 + 2 c2-c3 1 2 + 3 c2-hc 1 7 + 4 c2-na 1 15 + 5 c2-c3 3 2 + 6 c3-hc 2 9 + 7 c3-oc 2 4 + 8 c2-oc 3 6 + 9 c2-hc 3 10 + 10 c2-hc 3 11 + 11 cp-oc 6 5 + 12 c2-na 13 12 + 13 c2-na 18 12 + 14 na-hn 12 19 + 15 c2-c2 13 14 + 16 c2-hc 13 20 + 17 c2-hc 13 21 + 18 c2-na 14 15 + 19 c2-hc 14 22 + 20 c2-hc 14 23 + 21 na-hn 15 24 + 22 na-hn 15 25 + 23 c2-na 17 16 + 24 na-hn 16 26 + 25 na-hn 16 27 + 26 c2-c2 17 18 + 27 c2-hc 17 28 + 28 c2-hc 17 29 + 29 c2-hc 18 30 + 30 c2-hc 18 31 + +Angles + + 1 c3-c2-hc 2 1 8 + 2 hc-c2-hc 8 1 7 + 3 hc-c2-na 8 1 15 + 4 c3-c2-hc 2 1 7 + 5 c3-c2-na 2 1 15 + 6 hc-c2-na 7 1 15 + 7 c2-c3-c2 1 2 3 + 8 c2-c3-hc 1 2 9 + 9 c2-c3-oc 1 2 4 + 10 c2-c3-hc 3 2 9 + 11 c2-c3-oc 3 2 4 + 12 oc-c3-hc 4 2 9 + 13 c3-c2-oc 2 3 6 + 14 c3-c2-hc 2 3 10 + 15 c3-c2-hc 2 3 11 + 16 oc-c2-hc 6 3 10 + 17 oc-c2-hc 6 3 11 + 18 hc-c2-hc 10 3 11 + 19 c2-oc-cp 3 6 5 + 20 c2-na-c2 13 12 18 + 21 c2-na-hn 13 12 19 + 22 c2-na-hn 18 12 19 + 23 c2-c2-na 14 13 12 + 24 hc-c2-na 20 13 12 + 25 hc-c2-na 21 13 12 + 26 c2-c2-hc 14 13 20 + 27 c2-c2-hc 14 13 21 + 28 hc-c2-hc 20 13 21 + 29 c2-c2-na 13 14 15 + 30 c2-c2-hc 13 14 22 + 31 c2-c2-hc 13 14 23 + 32 hc-c2-na 22 14 15 + 33 hc-c2-na 23 14 15 + 34 hc-c2-hc 22 14 23 + 35 c2-na-c2 1 15 14 + 36 c2-na-hn 1 15 24 + 37 c2-na-hn 1 15 25 + 38 c2-na-hn 14 15 24 + 39 c2-na-hn 14 15 25 + 40 hn-na-hn 24 15 25 + 41 c2-na-hn 17 16 26 + 42 c2-na-hn 17 16 27 + 43 hn-na-hn 26 16 27 + 44 c2-c2-na 18 17 16 + 45 hc-c2-na 28 17 16 + 46 hc-c2-na 29 17 16 + 47 c2-c2-hc 18 17 28 + 48 c2-c2-hc 18 17 29 + 49 hc-c2-hc 28 17 29 + 50 c2-c2-na 17 18 12 + 51 hc-c2-na 30 18 12 + 52 hc-c2-na 31 18 12 + 53 c2-c2-hc 17 18 30 + 54 c2-c2-hc 17 18 31 + 55 hc-c2-hc 30 18 31 + +Dihedrals + + 1 hc-c2-c3-c2 8 1 2 3 + 2 hc-c2-c3-hc 8 1 2 9 + 3 hc-c2-c3-oc 8 1 2 4 + 4 hc-c2-c3-c2 7 1 2 3 + 5 hc-c2-c3-hc 7 1 2 9 + 6 hc-c2-c3-oc 7 1 2 4 + 7 na-c2-c3-c2 15 1 2 3 + 8 na-c2-c3-hc 15 1 2 9 + 9 na-c2-c3-oc 15 1 2 4 + 10 hc-c2-na-c2 8 1 15 14 + 11 hc-c2-na-hn 8 1 15 24 + 12 hc-c2-na-hn 8 1 15 25 + 13 c3-c2-na-c2 2 1 15 14 + 14 c3-c2-na-hn 2 1 15 24 + 15 c3-c2-na-hn 2 1 15 25 + 16 hc-c2-na-c2 7 1 15 14 + 17 hc-c2-na-hn 7 1 15 24 + 18 hc-c2-na-hn 7 1 15 25 + 19 oc-c2-c3-c2 6 3 2 1 + 20 hc-c2-c3-c2 10 3 2 1 + 21 hc-c2-c3-c2 11 3 2 1 + 22 oc-c2-c3-hc 6 3 2 9 + 23 hc-c2-c3-hc 10 3 2 9 + 24 hc-c2-c3-hc 11 3 2 9 + 25 oc-c2-c3-oc 6 3 2 4 + 26 hc-c2-c3-oc 10 3 2 4 + 27 hc-c2-c3-oc 11 3 2 4 + 28 c3-c2-oc-cp 2 3 6 5 + 29 hc-c2-oc-cp 10 3 6 5 + 30 hc-c2-oc-cp 11 3 6 5 + 31 c2-c2-na-c2 14 13 12 18 + 32 hc-c2-na-c2 20 13 12 18 + 33 hc-c2-na-c2 21 13 12 18 + 34 c2-c2-na-hn 14 13 12 19 + 35 hc-c2-na-hn 20 13 12 19 + 36 hc-c2-na-hn 21 13 12 19 + 37 c2-c2-na-c2 17 18 12 13 + 38 hc-c2-na-c2 30 18 12 13 + 39 hc-c2-na-c2 31 18 12 13 + 40 c2-c2-na-hn 17 18 12 19 + 41 hc-c2-na-hn 30 18 12 19 + 42 hc-c2-na-hn 31 18 12 19 + 43 na-c2-c2-na 12 13 14 15 + 44 hc-c2-c2-na 22 14 13 12 + 45 hc-c2-c2-na 23 14 13 12 + 46 hc-c2-c2-na 20 13 14 15 + 47 hc-c2-c2-hc 20 13 14 22 + 48 hc-c2-c2-hc 20 13 14 23 + 49 hc-c2-c2-na 21 13 14 15 + 50 hc-c2-c2-hc 21 13 14 22 + 51 hc-c2-c2-hc 21 13 14 23 + 52 c2-c2-na-c2 13 14 15 1 + 53 c2-c2-na-hn 13 14 15 24 + 54 c2-c2-na-hn 13 14 15 25 + 55 hc-c2-na-c2 22 14 15 1 + 56 hc-c2-na-hn 22 14 15 24 + 57 hc-c2-na-hn 22 14 15 25 + 58 hc-c2-na-c2 23 14 15 1 + 59 hc-c2-na-hn 23 14 15 24 + 60 hc-c2-na-hn 23 14 15 25 + 61 c2-c2-na-hn 18 17 16 26 + 62 hc-c2-na-hn 28 17 16 26 + 63 hc-c2-na-hn 29 17 16 26 + 64 c2-c2-na-hn 18 17 16 27 + 65 hc-c2-na-hn 28 17 16 27 + 66 hc-c2-na-hn 29 17 16 27 + 67 na-c2-c2-na 16 17 18 12 + 68 hc-c2-c2-na 30 18 17 16 + 69 hc-c2-c2-na 31 18 17 16 + 70 hc-c2-c2-na 28 17 18 12 + 71 hc-c2-c2-hc 28 17 18 30 + 72 hc-c2-c2-hc 28 17 18 31 + 73 hc-c2-c2-na 29 17 18 12 + 74 hc-c2-c2-hc 29 17 18 30 + 75 hc-c2-c2-hc 29 17 18 31 + +Impropers + + 1 c2-na-c2-hn 13 12 18 19 + 2 c2-na-hn-hn 17 16 26 27 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/rxn1_stp1_pre.data_template b/examples/PACKAGES/reaction/tiny_epoxy/rxn1_stp1_pre.data_template deleted file mode 100644 index dd767a4cba..0000000000 --- a/examples/PACKAGES/reaction/tiny_epoxy/rxn1_stp1_pre.data_template +++ /dev/null @@ -1,301 +0,0 @@ -rxn1_stp1_pre - -31 atoms -30 bonds -53 angles -66 dihedrals -31 impropers - -Types - -1 2 -2 2 -3 1 -4 3 -5 4 -6 7 -7 8 -8 8 -9 8 -10 8 -11 8 -12 9 -13 1 -14 1 -15 9 -16 9 -17 1 -18 1 -19 10 -20 8 -21 8 -22 8 -23 8 -24 10 -25 10 -26 10 -27 10 -28 8 -29 8 -30 8 -31 8 - -Charges - -1 0.000000 -2 0.000000 -3 0.000000 -4 0.100000 -5 0.000000 -6 0.000000 -7 0.000000 -8 0.000000 -9 0.000000 -10 0.000000 -11 0.000000 -12 0.000000 -13 0.000000 -14 0.000000 -15 -0.025000 -16 -0.025000 -17 0.000000 -18 0.000000 -19 0.000000 -20 0.000000 -21 0.000000 -22 0.000000 -23 0.000000 -24 0.000000 -25 0.000000 -26 0.000000 -27 0.000000 -28 0.000000 -29 0.000000 -30 0.000000 -31 0.000000 - -Coords - -1 19.846882 9.569666 -1.229588 -2 21.168802 9.331466 -0.418038 -3 21.253012 8.067936 0.460722 -4 20.170443 10.460656 0.020692 -5 21.891691 5.906196 0.464152 -6 21.818472 6.999866 -0.296268 -7 19.932211 10.027435 -2.215008 -8 19.051722 8.829116 -1.132808 -9 22.229073 9.293536 -0.665088 -10 21.880442 8.270676 1.328162 -11 20.253073 7.789126 0.792482 -12 16.072590 12.338870 -0.174330 -13 16.557261 11.130320 0.587290 -14 18.074570 10.998810 0.366080 -15 18.353970 10.832370 -1.107720 -16 14.920720 15.017820 -0.200530 -17 16.390430 14.791100 -0.460440 -18 16.852980 13.538320 0.304870 -19 16.263750 12.190560 -1.257430 -20 16.025360 10.195070 0.210470 -21 16.347120 11.269210 1.698830 -22 18.467180 10.092570 0.934800 -23 18.592390 11.941300 0.744640 -24 17.843861 9.919930 -1.479780 -25 19.448191 10.736480 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1 + 8 1 + 9 1 + 10 1 + 11 1 + 12 1 + 13 1 + 14 1 + 15 1 + 16 1 + 17 1 + 18 1 + 19 1 + 20 1 + 21 1 + 22 1 + 23 1 + 24 1 + 25 1 + 26 1 + 27 1 + 28 1 + 29 1 + 30 1 + 31 1 + 32 1 + 33 1 + 34 1 + 35 1 + 36 1 + 37 1 + 38 1 + 39 1 + 40 1 + 41 1 + 42 1 + +Bonds + + 1 c2-hc 1 8 + 2 c3m-c2 1 2 + 3 c2-hc 1 7 + 4 c2-na 1 15 + 5 c3m-c2 3 2 + 6 c3m-hc 2 9 + 7 c3m-oc 2 4 + 8 c2-oc 3 6 + 9 c2-hc 3 10 + 10 c2-hc 3 11 + 11 oc-ho 4 25 + 12 cp-oc 6 5 + 13 c2-na 13 12 + 14 c2-na 18 12 + 15 na-hn 12 19 + 16 c2-c2 13 14 + 17 c2-hc 13 20 + 18 c2-hc 13 21 + 19 c2-na 14 15 + 20 c2-hc 14 22 + 21 c2-hc 14 23 + 22 c2-na 32 15 + 23 c2-na 17 16 + 24 na-hn 16 26 + 25 na-hn 16 27 + 26 c2-c2 17 18 + 27 c2-hc 17 28 + 28 c2-hc 17 29 + 29 c2-hc 18 30 + 30 c2-hc 18 31 + 31 oc-ho 35 24 + 32 c2-hc 32 39 + 33 c2-c3 32 33 + 34 c2-hc 32 38 + 35 c3-oc 35 33 + 36 c2-c3 34 33 + 37 c3-hc 40 33 + 38 c2-oc 34 37 + 39 c2-hc 34 41 + 40 c2-hc 34 42 + 41 cp-oc 37 36 + +Angles + + 1 c3m-c2-hc 2 1 8 + 2 hc-c2-hc 8 1 7 + 3 hc-c2-na 8 1 15 + 4 c3m-c2-hc 2 1 7 + 5 c3m-c2-na 2 1 15 + 6 hc-c2-na 7 1 15 + 7 c2-c3m-c2 1 2 3 + 8 c2-c3m-hc 1 2 9 + 9 c2-c3m-oc 1 2 4 + 10 c2-c3m-hc 3 2 9 + 11 c2-c3m-oc 3 2 4 + 12 oc-c3m-hc 4 2 9 + 13 c3m-c2-oc 2 3 6 + 14 c3m-c2-hc 2 3 10 + 15 c3m-c2-hc 2 3 11 + 16 oc-c2-hc 6 3 10 + 17 oc-c2-hc 6 3 11 + 18 hc-c2-hc 10 3 11 + 19 c3m-oc-ho 2 4 25 + 20 c2-oc-cp 3 6 5 + 21 c2-na-c2 13 12 18 + 22 c2-na-hn 13 12 19 + 23 c2-na-hn 18 12 19 + 24 c2-c2-na 14 13 12 + 25 hc-c2-na 20 13 12 + 26 hc-c2-na 21 13 12 + 27 c2-c2-hc 14 13 20 + 28 c2-c2-hc 14 13 21 + 29 hc-c2-hc 20 13 21 + 30 c2-c2-na 13 14 15 + 31 c2-c2-hc 13 14 22 + 32 c2-c2-hc 13 14 23 + 33 hc-c2-na 22 14 15 + 34 hc-c2-na 23 14 15 + 35 hc-c2-hc 22 14 23 + 36 c2-na-c2 1 15 14 + 37 c2-na-c2 1 15 32 + 38 c2-na-c2 14 15 32 + 39 c2-na-hn 17 16 26 + 40 c2-na-hn 17 16 27 + 41 hn-na-hn 26 16 27 + 42 c2-c2-na 18 17 16 + 43 hc-c2-na 28 17 16 + 44 hc-c2-na 29 17 16 + 45 c2-c2-hc 18 17 28 + 46 c2-c2-hc 18 17 29 + 47 hc-c2-hc 28 17 29 + 48 c2-c2-na 17 18 12 + 49 hc-c2-na 30 18 12 + 50 hc-c2-na 31 18 12 + 51 c2-c2-hc 17 18 30 + 52 c2-c2-hc 17 18 31 + 53 hc-c2-hc 30 18 31 + 54 hc-c2-na 39 32 15 + 55 na-c2-c3 15 32 33 + 56 hc-c2-na 38 32 15 + 57 hc-c2-c3 39 32 33 + 58 hc-c2-hc 39 32 38 + 59 hc-c2-c3 38 32 33 + 60 c2-c3-oc 32 33 35 + 61 c2-c3-c2 32 33 34 + 62 c2-c3-hc 32 33 40 + 63 c2-c3-oc 34 33 35 + 64 oc-c3-hc 35 33 40 + 65 c2-c3-hc 34 33 40 + 66 oc-c2-c3 37 34 33 + 67 hc-c2-c3 41 34 33 + 68 hc-c2-c3 42 34 33 + 69 oc-c2-hc 37 34 41 + 70 oc-c2-hc 37 34 42 + 71 hc-c2-hc 41 34 42 + 72 ho-oc-c3 24 35 33 + 73 c2-oc-cp 34 37 36 + +Dihedrals + + 1 hc-c2-c3m-c2 8 1 2 3 + 2 hc-c2-c3m-hc 8 1 2 9 + 3 hc-c2-c3m-oc 8 1 2 4 + 4 hc-c2-c3m-c2 7 1 2 3 + 5 hc-c2-c3m-hc 7 1 2 9 + 6 hc-c2-c3m-oc 7 1 2 4 + 7 na-c2-c3m-c2 15 1 2 3 + 8 na-c2-c3m-hc 15 1 2 9 + 9 na-c2-c3m-oc 15 1 2 4 + 10 hc-c2-na-c2 8 1 15 14 + 11 hc-c2-na-c2 8 1 15 32 + 12 c3m-c2-na-c2 2 1 15 14 + 13 c3m-c2-na-c2 2 1 15 32 + 14 hc-c2-na-c2 7 1 15 14 + 15 hc-c2-na-c2 7 1 15 32 + 16 oc-c2-c3m-c2 6 3 2 1 + 17 hc-c2-c3m-c2 10 3 2 1 + 18 hc-c2-c3m-c2 11 3 2 1 + 19 oc-c2-c3m-hc 6 3 2 9 + 20 hc-c2-c3m-hc 10 3 2 9 + 21 hc-c2-c3m-hc 11 3 2 9 + 22 oc-c2-c3m-oc 6 3 2 4 + 23 hc-c2-c3m-oc 10 3 2 4 + 24 hc-c2-c3m-oc 11 3 2 4 + 25 c2-c3m-oc-ho 1 2 4 25 + 26 c2-c3m-oc-ho 3 2 4 25 + 27 hc-c3m-oc-ho 9 2 4 25 + 28 c3m-c2-oc-cp 2 3 6 5 + 29 hc-c2-oc-cp 10 3 6 5 + 30 hc-c2-oc-cp 11 3 6 5 + 31 c2-c2-na-c2 14 13 12 18 + 32 hc-c2-na-c2 20 13 12 18 + 33 hc-c2-na-c2 21 13 12 18 + 34 c2-c2-na-hn 14 13 12 19 + 35 hc-c2-na-hn 20 13 12 19 + 36 hc-c2-na-hn 21 13 12 19 + 37 c2-c2-na-c2 17 18 12 13 + 38 hc-c2-na-c2 30 18 12 13 + 39 hc-c2-na-c2 31 18 12 13 + 40 c2-c2-na-hn 17 18 12 19 + 41 hc-c2-na-hn 30 18 12 19 + 42 hc-c2-na-hn 31 18 12 19 + 43 na-c2-c2-na 12 13 14 15 + 44 hc-c2-c2-na 22 14 13 12 + 45 hc-c2-c2-na 23 14 13 12 + 46 hc-c2-c2-na 20 13 14 15 + 47 hc-c2-c2-hc 20 13 14 22 + 48 hc-c2-c2-hc 20 13 14 23 + 49 hc-c2-c2-na 21 13 14 15 + 50 hc-c2-c2-hc 21 13 14 22 + 51 hc-c2-c2-hc 21 13 14 23 + 52 c2-c2-na-c2 13 14 15 1 + 53 c2-c2-na-c2 13 14 15 32 + 54 hc-c2-na-c2 22 14 15 1 + 55 hc-c2-na-c2 22 14 15 32 + 56 hc-c2-na-c2 23 14 15 1 + 57 hc-c2-na-c2 23 14 15 32 + 58 hc-c2-na-c2 39 32 15 1 + 59 c3-c2-na-c2 33 32 15 1 + 60 hc-c2-na-c2 38 32 15 1 + 61 hc-c2-na-c2 39 32 15 14 + 62 c3-c2-na-c2 33 32 15 14 + 63 hc-c2-na-c2 38 32 15 14 + 64 c2-c2-na-hn 18 17 16 26 + 65 hc-c2-na-hn 28 17 16 26 + 66 hc-c2-na-hn 29 17 16 26 + 67 c2-c2-na-hn 18 17 16 27 + 68 hc-c2-na-hn 28 17 16 27 + 69 hc-c2-na-hn 29 17 16 27 + 70 na-c2-c2-na 16 17 18 12 + 71 hc-c2-c2-na 30 18 17 16 + 72 hc-c2-c2-na 31 18 17 16 + 73 hc-c2-c2-na 28 17 18 12 + 74 hc-c2-c2-hc 28 17 18 30 + 75 hc-c2-c2-hc 28 17 18 31 + 76 hc-c2-c2-na 29 17 18 12 + 77 hc-c2-c2-hc 29 17 18 30 + 78 hc-c2-c2-hc 29 17 18 31 + 79 na-c2-c3-oc 15 32 33 35 + 80 na-c2-c3-c2 15 32 33 34 + 81 na-c2-c3-hc 15 32 33 40 + 82 hc-c2-c3-oc 39 32 33 35 + 83 hc-c2-c3-c2 39 32 33 34 + 84 hc-c2-c3-hc 39 32 33 40 + 85 hc-c2-c3-oc 38 32 33 35 + 86 hc-c2-c3-c2 38 32 33 34 + 87 hc-c2-c3-hc 38 32 33 40 + 88 ho-oc-c3-c2 24 35 33 32 + 89 ho-oc-c3-c2 24 35 33 34 + 90 ho-oc-c3-hc 24 35 33 40 + 91 oc-c2-c3-c2 37 34 33 32 + 92 hc-c2-c3-c2 41 34 33 32 + 93 hc-c2-c3-c2 42 34 33 32 + 94 oc-c2-c3-oc 37 34 33 35 + 95 hc-c2-c3-oc 41 34 33 35 + 96 hc-c2-c3-oc 42 34 33 35 + 97 oc-c2-c3-hc 37 34 33 40 + 98 hc-c2-c3-hc 41 34 33 40 + 99 hc-c2-c3-hc 42 34 33 40 + 100 c3-c2-oc-cp 33 34 37 36 + 101 hc-c2-oc-cp 41 34 37 36 + 102 hc-c2-oc-cp 42 34 37 36 + +Impropers + + 1 c2-na-c2-hn 13 12 18 19 + 2 c2-na-c2-c2 1 15 14 32 + 3 c2-na-hn-hn 17 16 26 27 diff --git a/examples/PACKAGES/reaction/tiny_epoxy/tiny_epoxy.data b/examples/PACKAGES/reaction/tiny_epoxy/tiny_epoxy.data index d98006b107..90c074fde0 100644 --- a/examples/PACKAGES/reaction/tiny_epoxy/tiny_epoxy.data +++ b/examples/PACKAGES/reaction/tiny_epoxy/tiny_epoxy.data @@ -1,1582 +1,1765 @@ # two molecules DGEBA (diepoxy) and one DETA (linker) -118 atoms -123 bonds -221 angles -302 dihedrals -115 impropers -11 atom types -19 bond types -50 angle types -66 dihedral types -22 improper types +118 atoms +123 bonds +221 angles +302 dihedrals +115 impropers +11 atom types +19 bond types +50 angle types +66 dihedral types +22 improper types 10 30 xlo xhi -10 20 ylo yhi -15 10 zlo zhi -Masses +Atom Type Labels -1 12.011150 # c2 -2 12.011150 # c3m -3 15.999400 # o3e -4 12.011150 # cp -5 12.011150 # c -6 12.011150 # c3 -7 15.999400 # oc -8 1.007970 # hc -9 14.006700 # na -10 1.007970 # hn -11 1.007970 # ho +1 c2 +2 c3m +3 o3e +4 cp +5 c +6 c3 +7 oc +8 hc +9 na +10 hn +11 ho -Pair Coeffs # lj/class2/coul/long +Bond Type Labels -1 0.0540000000 4.0100000000 # c2 -2 0.0540000000 4.0100000000 # c3m -3 0.2400000000 3.5350000000 # o3e -4 0.0640000000 4.0100000000 # cp -5 0.0540000000 4.0100000000 # c -6 0.0540000000 4.0100000000 # c3 -7 0.2400000000 3.5350000000 # oc -8 0.0200000000 2.7000000000 # hc -9 0.0650000000 4.0700000000 # na -10 0.0130000000 1.0980000000 # hn -11 0.0130000000 1.0980000000 # ho +1 c2-hc +2 c3m-c2 +3 c2-oc +4 c3m-o3e +5 c3m-c3m +6 c3m-hc +7 cp-cp +8 cp-oc +9 cp-hc +10 cp-c +11 c-c3 +12 c3-hc +13 c2-na +14 na-hn +15 c2-c2 +16 c2-c3 +17 c3-oc +18 oc-ho +19 c3m-oc -Bond Coeffs # class2 +Angle Type Labels -1 1.1010 345.0000 -691.8900 844.6000 # c2-hc -2 1.5300 299.6700 -501.7700 679.8100 # c2-c3m -3 1.4200 400.3954 -835.1951 1313.0142 # c2-oc -4 1.4200 400.3954 -835.1951 1313.0142 # c3m-o3e -5 1.5300 299.6700 -501.7700 679.8100 # c3m-c3m -6 1.1010 345.0000 -691.8900 844.6000 # c3m-hc -7 1.4170 470.8361 -627.6179 1327.6345 # cp-cp -8 1.3768 428.8798 -738.2351 1114.9655 # cp-oc -9 1.0982 372.8251 -803.4526 894.3173 # cp-hc -10 1.5010 321.9021 -521.8208 572.1628 # cp-c -11 1.5300 299.6700 -501.7700 679.8100 # c-c3 -12 1.1010 345.0000 -691.8900 844.6000 # c3-hc -13 1.4570 365.8052 -699.6368 998.4842 # c2-na -14 1.0060 466.7400 -1073.6018 1251.1056 # na-hn -15 1.5300 299.6700 -501.7700 679.8100 # c2-c2 -16 1.5300 299.6700 -501.7700 679.8100 # c2-c3 -17 1.4200 400.3954 -835.1951 1313.0142 # c3-oc -18 0.9650 532.5062 -1282.9050 2004.7658 # oc-ho -19 1.4200 400.3954 -835.1951 1313.0142 # c3m-oc +1 c3m-c2-hc +2 hc-c2-hc +3 oc-c2-hc +4 c3m-c2-oc +5 c2-c3m-o3e +6 c2-c3m-c3m +7 c2-c3m-hc +8 c3m-c3m-o3e +9 o3e-c3m-hc +10 c3m-c3m-hc +11 hc-c3m-hc +12 c3m-o3e-c3m +13 cp-cp-cp +14 cp-cp-oc +15 cp-cp-hc +16 cp-cp-c +17 cp-c-c3 +18 cp-c-cp +19 c3-c-c3 +20 c-c3-hc +21 hc-c3-hc +22 c2-oc-cp +23 c2-na-c2 +24 c2-na-hn +25 c2-c2-na +26 hc-c2-na +27 c2-c2-hc +28 hn-na-hn +29 c3m-c3m-c2 +30 c3-c2-hc +31 c3-c2-na +32 c2-c3-c2 +33 c2-c3-hc +34 c2-c3-oc +35 oc-c3-hc +36 c3-c2-oc +37 c3-oc-ho +38 hc-c3m-o3e +39 hc-c3m-c3m +40 oc-c2-c3m +41 hc-c2-c3m +42 c3m-c2-na +43 c2-c3m-c2 +44 c2-c3m-oc +45 oc-c3m-hc +46 c3m-oc-ho +47 na-c2-c3 +48 hc-c2-c3 +49 oc-c2-c3 +50 ho-oc-c3 -Angle Coeffs # class2 +Dihedral Type Labels -1 110.7700 41.4530 -10.6040 5.1290 # c3m-c2-hc -2 107.6600 39.6410 -12.9210 -2.4318 # hc-c2-hc -3 108.7280 58.5446 -10.8088 -12.4006 # oc-c2-hc -4 111.2700 54.5381 -8.3642 -13.0838 # c3m-c2-oc -5 111.2700 54.5381 -8.3642 -13.0838 # c2-c3m-o3e -6 112.6700 39.5160 -7.4430 -9.5583 # c2-c3m-c3m -7 110.7700 41.4530 -10.6040 5.1290 # c2-c3m-hc -8 111.2700 54.5381 -8.3642 -13.0838 # c3m-c3m-o3e -9 108.7280 58.5446 -10.8088 -12.4006 # o3e-c3m-hc -10 110.7700 41.4530 -10.6040 5.1290 # c3m-c3m-hc -11 107.6600 39.6410 -12.9210 -2.4318 # hc-c3m-hc -12 104.5000 35.7454 -10.0067 -6.2729 # c3m-o3e-c3m -13 118.9000 61.0226 -34.9931 0.0000 # cp-cp-cp -14 123.4200 73.6781 -21.6787 0.0000 # cp-cp-oc -15 117.9400 35.1558 -12.4682 0.0000 # cp-cp-hc -16 120.0500 44.7148 -22.7352 0.0000 # cp-cp-c -17 108.4000 43.9594 -8.3924 -9.3379 # cp-c-c3 -18 111.0000 44.3234 -9.4454 0.0000 # cp-c-cp -19 112.6700 39.5160 -7.4430 -9.5583 # c3-c-c3 -20 110.7700 41.4530 -10.6040 5.1290 # c-c3-hc -21 107.6600 39.6410 -12.9210 -2.4318 # hc-c3-hc -22 102.9695 38.9739 -6.2595 -8.1710 # c2-oc-cp -23 112.4436 47.2337 -10.6612 -10.2062 # c2-na-c2 -24 110.9538 50.8652 -4.4522 -10.0298 # c2-na-hn -25 111.9100 60.7147 -13.3366 -13.0785 # c2-c2-na -26 110.6204 51.3137 -6.7198 -2.6003 # hc-c2-na -27 110.7700 41.4530 -10.6040 5.1290 # c2-c2-hc -28 107.0671 45.2520 -7.5558 -9.5120 # hn-na-hn -29 112.6700 39.5160 -7.4430 -9.5583 # c3m-c3m-c2 -30 110.7700 41.4530 -10.6040 5.1290 # c3-c2-hc -31 111.9100 60.7147 -13.3366 -13.0785 # c3-c2-na -32 112.6700 39.5160 -7.4430 -9.5583 # c2-c3-c2 -33 110.7700 41.4530 -10.6040 5.1290 # c2-c3-hc -34 111.2700 54.5381 -8.3642 -13.0838 # c2-c3-oc -35 108.7280 58.5446 -10.8088 -12.4006 # oc-c3-hc -36 111.2700 54.5381 -8.3642 -13.0838 # c3-c2-oc -37 105.8000 52.7061 -12.1090 -9.8681 # c3-oc-ho -38 108.7280 58.5446 -10.8088 -12.4006 # hc-c3m-o3e -39 110.7700 41.4530 -10.6040 5.1290 # hc-c3m-c3m -40 111.2700 54.5381 -8.3642 -13.0838 # oc-c2-c3m -41 110.7700 41.4530 -10.6040 5.1290 # hc-c2-c3m -42 111.9100 60.7147 -13.3366 -13.0785 # c3m-c2-na -43 112.6700 39.5160 -7.4430 -9.5583 # c2-c3m-c2 -44 111.2700 54.5381 -8.3642 -13.0838 # c2-c3m-oc -45 108.7280 58.5446 -10.8088 -12.4006 # oc-c3m-hc -46 105.8000 52.7061 -12.1090 -9.8681 # c3m-oc-ho -47 111.9100 60.7147 -13.3366 -13.0785 # na-c2-c3 -48 110.7700 41.4530 -10.6040 5.1290 # hc-c2-c3 -49 111.2700 54.5381 -8.3642 -13.0838 # oc-c2-c3 -50 105.8000 52.7061 -12.1090 -9.8681 # ho-oc-c3 +1 hc-c2-c3m-o3e +2 hc-c2-c3m-c3m +3 hc-c2-c3m-hc +4 oc-c2-c3m-o3e +5 oc-c2-c3m-c3m +6 oc-c2-c3m-hc +7 hc-c2-oc-cp +8 c3m-c2-oc-cp +9 c2-c3m-o3e-c3m +10 hc-c3m-o3e-c3m +11 c2-c3m-c3m-o3e +12 c2-c3m-c3m-hc +13 o3e-c3m-c3m-hc +14 hc-c3m-c3m-hc +15 cp-cp-cp-cp +16 cp-cp-cp-hc +17 cp-cp-cp-oc +18 oc-cp-cp-hc +19 cp-cp-oc-c2 +20 hc-cp-cp-hc +21 cp-cp-cp-c +22 c-cp-cp-hc +23 cp-cp-c-c3 +24 cp-cp-c-cp +25 cp-c-c3-hc +26 c3-c-c3-hc +27 c2-c2-na-c2 +28 hc-c2-na-c2 +29 c2-c2-na-hn +30 hc-c2-na-hn +31 na-c2-c2-na +32 hc-c2-c2-na +33 hc-c2-c2-hc +34 c3m-c3m-c2-oc +35 c3m-c3m-c2-hc +36 o3e-c3m-c2-oc +37 o3e-c3m-c2-hc +38 hc-c3m-c2-oc +39 hc-c3m-c2-hc +40 hc-c2-c3-c2 +41 hc-c2-c3-hc +42 hc-c2-c3-oc +43 na-c2-c3-c2 +44 na-c2-c3-hc +45 na-c2-c3-oc +46 c3-c2-na-c2 +47 c3-c2-na-hn +48 oc-c2-c3-c2 +49 oc-c2-c3-hc +50 oc-c2-c3-oc +51 c3-c2-oc-cp +52 c2-c3-oc-ho +53 hc-c3-oc-ho +54 hc-c3m-c3m-o3e +55 hc-c2-c3m-c2 +56 hc-c2-c3m-oc +57 na-c2-c3m-c2 +58 na-c2-c3m-hc +59 na-c2-c3m-oc +60 c3m-c2-na-c2 +61 oc-c2-c3m-c2 +62 oc-c2-c3m-oc +63 c2-c3m-oc-ho +64 hc-c3m-oc-ho +65 ho-oc-c3-c2 +66 ho-oc-c3-hc -Dihedral Coeffs # class2 +Improper Type Labels -1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c2-c3m-o3e -2 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# hc-c2-c3m-c3m -3 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c2-c3m-hc -4 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000# oc-c2-c3m-o3e -5 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# oc-c2-c3m-c3m -6 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# oc-c2-c3m-hc -7 0.9513 0.0000 0.1155 0.0000 0.0720 0.0000# hc-c2-oc-cp -8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000# c3m-c2-oc-cp -9 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000# c2-c3m-o3e-c3m -10 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000# hc-c3m-o3e-c3m -11 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# c2-c3m-c3m-o3e -12 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c2-c3m-c3m-hc -13 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# o3e-c3m-c3m-hc -14 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c3m-c3m-hc -15 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000# cp-cp-cp-cp -16 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000# cp-cp-cp-hc -17 0.0000 0.0000 4.8498 0.0000 0.0000 0.0000# cp-cp-cp-oc -18 0.0000 0.0000 1.7234 0.0000 0.0000 0.0000# oc-cp-cp-hc -19 0.0000 0.0000 1.5000 0.0000 0.0000 0.0000# cp-cp-oc-c2 -20 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000# hc-cp-cp-hc -21 0.0000 0.0000 4.4072 0.0000 0.0000 0.0000# cp-cp-cp-c -22 0.0000 0.0000 1.5590 0.0000 0.0000 0.0000# c-cp-cp-hc -23 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000# cp-cp-c-c3 -24 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000# cp-cp-c-cp -25 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000# cp-c-c3-hc -26 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c3-c-c3-hc -27 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000# c2-c2-na-c2 -28 0.1904 0.0000 -0.1342 0.0000 -0.2460 0.0000# hc-c2-na-c2 -29 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000# c2-c2-na-hn -30 -0.5187 0.0000 -0.4837 0.0000 -0.1692 0.0000# hc-c2-na-hn -31 0.3805 0.0000 0.3547 0.0000 -0.1102 0.0000# na-c2-c2-na -32 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000# hc-c2-c2-na -33 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c2-c2-hc -34 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# c3m-c3m-c2-oc -35 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c3m-c3m-c2-hc -36 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000# o3e-c3m-c2-oc -37 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# o3e-c3m-c2-hc -38 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c3m-c2-oc -39 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c3m-c2-hc -40 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# hc-c2-c3-c2 -41 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c2-c3-hc -42 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c2-c3-oc -43 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000# na-c2-c3-c2 -44 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000# na-c2-c3-hc -45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000# na-c2-c3-oc -46 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000# c3-c2-na-c2 -47 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000# c3-c2-na-hn -48 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# oc-c2-c3-c2 -49 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# oc-c2-c3-hc -50 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000# oc-c2-c3-oc -51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000# c3-c2-oc-cp -52 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000# c2-c3-oc-ho -53 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000# hc-c3-oc-ho -54 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c3m-c3m-o3e -55 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# hc-c2-c3m-c2 -56 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000# hc-c2-c3m-oc -57 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000# na-c2-c3m-c2 -58 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000# na-c2-c3m-hc -59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000# na-c2-c3m-oc -60 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000# c3m-c2-na-c2 -61 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000# oc-c2-c3m-c2 -62 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000# oc-c2-c3m-oc -63 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000# c2-c3m-oc-ho -64 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000# hc-c3m-oc-ho -65 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000# ho-oc-c3-c2 -66 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000# ho-oc-c3-hc +1 cp-cp-cp-oc +2 cp-cp-cp-hc +3 cp-cp-cp-c +4 c2-na-c2-hn +5 c2-na-hn-hn +6 zero6 +7 zero7 +8 zero8 +9 zero9 +10 zero10 +11 zero11 +12 zero12 +13 zero13 +14 zero14 +15 zero15 +16 zero16 +17 zero17 +18 zero18 +19 zero19 +20 zero20 +21 zero21 +22 c2-na-c2-c2 -Improper Coeffs # class2 +Masses -1 13.0421 0.0000 # cp-cp-cp-oc -2 4.8912 0.0000 # cp-cp-cp-hc -3 7.8153 0.0000 # cp-cp-cp-c -4 0.0000 0.0000 # c2-na-c2-hn -5 0.0000 0.0000 # c2-na-hn-hn -6 0.0000 0.0000 -7 0.0000 0.0000 -8 0.0000 0.0000 -9 0.0000 0.0000 -10 0.0000 0.0000 -11 0.0000 0.0000 -12 0.0000 0.0000 -13 0.0000 0.0000 -14 0.0000 0.0000 -15 0.0000 0.0000 -16 0.0000 0.0000 -17 0.0000 0.0000 -18 0.0000 0.0000 -19 0.0000 0.0000 -20 0.0000 0.0000 -21 0.0000 0.0000 -22 0.0000 0.0000 # c2-na-c2-c2 +1 12.011150 +2 12.011150 +3 15.999400 +4 12.011150 +5 12.011150 +6 12.011150 +7 15.999400 +8 1.007970 +9 14.006700 +10 1.007970 +11 1.007970 -BondBond Coeffs +Pair Coeffs # lj/class2/coul/long -1 3.3872 1.5300 1.1010 -2 5.3316 1.1010 1.1010 -3 23.1979 1.4200 1.1010 -4 11.4318 1.5300 1.4200 -5 11.4318 1.5300 1.4200 -6 0.0000 1.5300 1.5300 -7 3.3872 1.5300 1.1010 -8 11.4318 1.5300 1.4200 -9 23.1979 1.4200 1.1010 -10 3.3872 1.5300 1.1010 -11 5.3316 1.1010 1.1010 -12 -7.1131 1.4200 1.4200 -13 68.2856 1.4170 1.4170 -14 48.4754 1.4170 1.3768 -15 1.0795 1.4170 1.0982 -16 12.0676 1.4170 1.5010 -17 0.0000 1.5010 1.5300 -18 0.0000 1.5010 1.5010 -19 0.0000 1.5300 1.5300 -20 3.3872 1.5300 1.1010 -21 5.3316 1.1010 1.1010 -22 0.0000 1.4200 1.3768 -23 -2.1113 1.4570 1.4570 -24 -6.4168 1.4570 1.0060 -25 4.6217 1.5300 1.4570 -26 12.4260 1.1010 1.4570 -27 3.3872 1.5300 1.1010 -28 -1.8749 1.0060 1.0060 -29 0.0000 1.5300 1.5300 -30 3.3872 1.5300 1.1010 -31 4.6217 1.5300 1.4570 -32 0.0000 1.5300 1.5300 -33 3.3872 1.5300 1.1010 -34 11.4318 1.5300 1.4200 -35 23.1979 1.4200 1.1010 -36 11.4318 1.5300 1.4200 -37 -9.6879 1.4200 0.9650 -38 23.1979 1.1010 1.4200 -39 3.3872 1.1010 1.5300 -40 11.4318 1.4200 1.5300 -41 3.3872 1.1010 1.5300 -42 4.6217 1.5300 1.4570 -43 0.0000 1.5300 1.5300 -44 11.4318 1.5300 1.4200 -45 23.1979 1.4200 1.1010 -46 -9.6879 1.4200 0.9650 -47 4.6217 1.4570 1.5300 -48 3.3872 1.1010 1.5300 -49 11.4318 1.4200 1.5300 -50 -9.6879 0.9650 1.4200 +1 0.0540000000 4.0100000000 +2 0.0540000000 4.0100000000 +3 0.2400000000 3.5350000000 +4 0.0640000000 4.0100000000 +5 0.0540000000 4.0100000000 +6 0.0540000000 4.0100000000 +7 0.2400000000 3.5350000000 +8 0.0200000000 2.7000000000 +9 0.0650000000 4.0700000000 +10 0.0130000000 1.0980000000 +11 0.0130000000 1.0980000000 -BondAngle Coeffs +Bond Coeffs # class2 -1 20.7540 11.4210 1.5300 1.1010 -2 18.1030 18.1030 1.1010 1.1010 -3 55.3270 4.6189 1.4200 1.1010 -4 2.6868 20.4033 1.5300 1.4200 -5 2.6868 20.4033 1.5300 1.4200 -6 8.0160 8.0160 1.5300 1.5300 -7 20.7540 11.4210 1.5300 1.1010 -8 2.6868 20.4033 1.5300 1.4200 -9 55.3270 4.6189 1.4200 1.1010 -10 20.7540 11.4210 1.5300 1.1010 -11 18.1030 18.1030 1.1010 1.1010 -12 -2.8112 -2.8112 1.4200 1.4200 -13 28.8708 28.8708 1.4170 1.4170 -14 58.4790 107.6806 1.4170 1.3768 -15 20.0033 24.2183 1.4170 1.0982 -16 31.0771 47.0579 1.4170 1.5010 -17 0.0000 0.0000 1.5010 1.5300 -18 0.0000 0.0000 1.5010 1.5010 -19 8.0160 8.0160 1.5300 1.5300 -20 20.7540 11.4210 1.5300 1.1010 -21 18.1030 18.1030 1.1010 1.1010 -22 0.0000 0.0000 1.4200 1.3768 -23 -7.2229 -7.2229 1.4570 1.4570 -24 31.8096 20.5799 1.4570 1.0060 -25 6.0876 16.5702 1.5300 1.4570 -26 13.4582 42.4332 1.1010 1.4570 -27 20.7540 11.4210 1.5300 1.1010 -28 28.0322 28.0322 1.0060 1.0060 -29 8.0160 8.0160 1.5300 1.5300 -30 20.7540 11.4210 1.5300 1.1010 -31 6.0876 16.5702 1.5300 1.4570 -32 8.0160 8.0160 1.5300 1.5300 -33 20.7540 11.4210 1.5300 1.1010 -34 2.6868 20.4033 1.5300 1.4200 -35 55.3270 4.6189 1.4200 1.1010 -36 2.6868 20.4033 1.5300 1.4200 -37 28.5800 18.9277 1.4200 0.9650 -38 4.6189 55.3270 1.1010 1.4200 -39 11.4210 20.7540 1.1010 1.5300 -40 20.4033 2.6868 1.4200 1.5300 -41 11.4210 20.7540 1.1010 1.5300 -42 6.0876 16.5702 1.5300 1.4570 -43 8.0160 8.0160 1.5300 1.5300 -44 2.6868 20.4033 1.5300 1.4200 -45 55.3270 4.6189 1.4200 1.1010 -46 28.5800 18.9277 1.4200 0.9650 -47 16.5702 6.0876 1.4570 1.5300 -48 11.4210 20.7540 1.1010 1.5300 -49 20.4033 2.6868 1.4200 1.5300 -50 18.9277 28.5800 0.9650 1.4200 +1 1.1010 345.0000 -691.8900 844.6000 +2 1.5300 299.6700 -501.7700 679.8100 +3 1.4200 400.3954 -835.1951 1313.0142 +4 1.4200 400.3954 -835.1951 1313.0142 +5 1.5300 299.6700 -501.7700 679.8100 +6 1.1010 345.0000 -691.8900 844.6000 +7 1.4170 470.8361 -627.6179 1327.6345 +8 1.3768 428.8798 -738.2351 1114.9655 +9 1.0982 372.8251 -803.4526 894.3173 +10 1.5010 321.9021 -521.8208 572.1628 +11 1.5300 299.6700 -501.7700 679.8100 +12 1.1010 345.0000 -691.8900 844.6000 +13 1.4570 365.8052 -699.6368 998.4842 +14 1.0060 466.7400 -1073.6018 1251.1056 +15 1.5300 299.6700 -501.7700 679.8100 +16 1.5300 299.6700 -501.7700 679.8100 +17 1.4200 400.3954 -835.1951 1313.0142 +18 0.9650 532.5062 -1282.9050 2004.7658 +19 1.4200 400.3954 -835.1951 1313.0142 -AngleAngle Coeffs +Angle Coeffs # class2 -1 0.0000 0.0000 0.0000 118.9000 123.4200 123.4200 -2 0.0000 0.0000 0.0000 118.9000 117.9400 117.9400 -3 0.0000 0.0000 0.0000 118.9000 120.0500 120.0500 -4 0.0000 0.0000 0.0000 112.4436 110.9538 110.9538 -5 0.0000 0.0000 0.0000 110.9538 107.0671 110.9538 -6 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 -7 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 -8 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280 -9 -0.8330 -0.8330 -3.5744 112.6700 111.2700 111.2700 -10 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 -11 -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700 -12 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 -13 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 -14 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280 -15 0.0000 0.0000 0.0000 108.4000 112.6700 108.4000 -16 0.0000 0.0000 0.0000 111.0000 108.4000 108.4000 -17 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 -18 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 -19 2.4286 0.5381 -2.5301 110.7700 110.6204 111.9100 -20 2.4321 2.4321 -3.5496 107.6600 110.6204 110.6204 -21 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 -22 0.0000 0.0000 0.0000 112.4436 112.4436 112.4436 +1 110.7700 41.4530 -10.6040 5.1290 +2 107.6600 39.6410 -12.9210 -2.4318 +3 108.7280 58.5446 -10.8088 -12.4006 +4 111.2700 54.5381 -8.3642 -13.0838 +5 111.2700 54.5381 -8.3642 -13.0838 +6 112.6700 39.5160 -7.4430 -9.5583 +7 110.7700 41.4530 -10.6040 5.1290 +8 111.2700 54.5381 -8.3642 -13.0838 +9 108.7280 58.5446 -10.8088 -12.4006 +10 110.7700 41.4530 -10.6040 5.1290 +11 107.6600 39.6410 -12.9210 -2.4318 +12 104.5000 35.7454 -10.0067 -6.2729 +13 118.9000 61.0226 -34.9931 0.0000 +14 123.4200 73.6781 -21.6787 0.0000 +15 117.9400 35.1558 -12.4682 0.0000 +16 120.0500 44.7148 -22.7352 0.0000 +17 108.4000 43.9594 -8.3924 -9.3379 +18 111.0000 44.3234 -9.4454 0.0000 +19 112.6700 39.5160 -7.4430 -9.5583 +20 110.7700 41.4530 -10.6040 5.1290 +21 107.6600 39.6410 -12.9210 -2.4318 +22 102.9695 38.9739 -6.2595 -8.1710 +23 112.4436 47.2337 -10.6612 -10.2062 +24 110.9538 50.8652 -4.4522 -10.0298 +25 111.9100 60.7147 -13.3366 -13.0785 +26 110.6204 51.3137 -6.7198 -2.6003 +27 110.7700 41.4530 -10.6040 5.1290 +28 107.0671 45.2520 -7.5558 -9.5120 +29 112.6700 39.5160 -7.4430 -9.5583 +30 110.7700 41.4530 -10.6040 5.1290 +31 111.9100 60.7147 -13.3366 -13.0785 +32 112.6700 39.5160 -7.4430 -9.5583 +33 110.7700 41.4530 -10.6040 5.1290 +34 111.2700 54.5381 -8.3642 -13.0838 +35 108.7280 58.5446 -10.8088 -12.4006 +36 111.2700 54.5381 -8.3642 -13.0838 +37 105.8000 52.7061 -12.1090 -9.8681 +38 108.7280 58.5446 -10.8088 -12.4006 +39 110.7700 41.4530 -10.6040 5.1290 +40 111.2700 54.5381 -8.3642 -13.0838 +41 110.7700 41.4530 -10.6040 5.1290 +42 111.9100 60.7147 -13.3366 -13.0785 +43 112.6700 39.5160 -7.4430 -9.5583 +44 111.2700 54.5381 -8.3642 -13.0838 +45 108.7280 58.5446 -10.8088 -12.4006 +46 105.8000 52.7061 -12.1090 -9.8681 +47 111.9100 60.7147 -13.3366 -13.0785 +48 110.7700 41.4530 -10.6040 5.1290 +49 111.2700 54.5381 -8.3642 -13.0838 +50 105.8000 52.7061 -12.1090 -9.8681 -AngleAngleTorsion Coeffs +Dihedral Coeffs # class2 -1 -20.2006 110.7700 111.2700 -2 -16.1640 110.7700 112.6700 -3 -12.5640 110.7700 110.7700 -4 -14.0484 111.2700 111.2700 -5 -29.0420 111.2700 112.6700 -6 -20.2006 111.2700 110.7700 -7 0.0000 108.7280 102.9695 -8 0.0000 111.2700 102.9695 -9 -19.0059 111.2700 104.5000 -10 -16.4438 108.7280 104.5000 -11 -29.0420 112.6700 111.2700 -12 -16.1640 112.6700 110.7700 -13 -20.2006 111.2700 110.7700 -14 -12.5640 110.7700 110.7700 -15 0.0000 118.9000 118.9000 -16 -4.8141 118.9000 117.9400 -17 -21.0247 118.9000 123.4200 -18 4.2296 123.4200 117.9400 -19 0.0000 123.4200 102.9695 -20 0.3598 117.9400 117.9400 -21 -14.4097 118.9000 120.0500 -22 4.4444 120.0500 117.9400 -23 0.0000 120.0500 108.4000 -24 0.0000 120.0500 111.0000 -25 0.0000 108.4000 110.7700 -26 -16.1640 112.6700 110.7700 -27 -24.3818 111.9100 112.4436 -28 -12.5567 110.6204 112.4436 -29 -7.5499 111.9100 110.9538 -30 -10.4258 110.6204 110.9538 -31 -11.2307 111.9100 111.9100 -32 -15.7572 110.7700 111.9100 -33 -12.5640 110.7700 110.7700 -34 -29.0420 112.6700 111.2700 -35 -16.1640 112.6700 110.7700 -36 -14.0484 111.2700 111.2700 -37 -20.2006 111.2700 110.7700 -38 -20.2006 110.7700 111.2700 -39 -12.5640 110.7700 110.7700 -40 -16.1640 110.7700 112.6700 -41 -12.5640 110.7700 110.7700 -42 -20.2006 110.7700 111.2700 -43 -27.3953 111.9100 112.6700 -44 -15.7572 111.9100 110.7700 -45 0.0000 111.9100 111.2700 -46 -24.3818 111.9100 112.4436 -47 -7.5499 111.9100 110.9538 -48 -29.0420 111.2700 112.6700 -49 -20.2006 111.2700 110.7700 -50 -14.0484 111.2700 111.2700 -51 0.0000 111.2700 102.9695 -52 -12.1038 111.2700 105.8000 -53 -10.5093 108.7280 105.8000 -54 -20.2006 110.7700 111.2700 -55 -16.1640 110.7700 112.6700 -56 -20.2006 110.7700 111.2700 -57 -27.3953 111.9100 112.6700 -58 -15.7572 111.9100 110.7700 -59 0.0000 111.9100 111.2700 -60 -24.3818 111.9100 112.4436 -61 -29.0420 111.2700 112.6700 -62 -14.0484 111.2700 111.2700 -63 -12.1038 111.2700 105.8000 -64 -10.5093 108.7280 105.8000 -65 -12.1038 105.8000 111.2700 -66 -10.5093 105.8000 108.7280 +1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +2 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +3 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 +4 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 +5 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +6 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +7 0.9513 0.0000 0.1155 0.0000 0.0720 0.0000 +8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +9 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000 +10 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000 +11 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +12 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +13 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +14 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 +15 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000 +16 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000 +17 0.0000 0.0000 4.8498 0.0000 0.0000 0.0000 +18 0.0000 0.0000 1.7234 0.0000 0.0000 0.0000 +19 0.0000 0.0000 1.5000 0.0000 0.0000 0.0000 +20 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000 +21 0.0000 0.0000 4.4072 0.0000 0.0000 0.0000 +22 0.0000 0.0000 1.5590 0.0000 0.0000 0.0000 +23 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000 +24 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000 +25 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000 +26 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +27 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000 +28 0.1904 0.0000 -0.1342 0.0000 -0.2460 0.0000 +29 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000 +30 -0.5187 0.0000 -0.4837 0.0000 -0.1692 0.0000 +31 0.3805 0.0000 0.3547 0.0000 -0.1102 0.0000 +32 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000 +33 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 +34 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +35 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +36 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 +37 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +38 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +39 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 +40 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +41 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000 +42 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +43 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000 +44 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000 +45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +46 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000 +47 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000 +48 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +49 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +50 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 +51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +52 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000 +53 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000 +54 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +55 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000 +56 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000 +57 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000 +58 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000 +59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 +60 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000 +61 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000 +62 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000 +63 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000 +64 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000 +65 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000 +66 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000 -EndBondTorsion Coeffs +Improper Coeffs # class2 -1 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -2 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300 -3 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -4 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 -5 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300 -6 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 -7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1010 1.3768 -8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5300 1.3768 -9 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 -10 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 1.1010 1.4200 -11 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 -12 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 -13 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 -14 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -15 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 -16 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 1.4170 1.0982 -17 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 -18 0.0000 4.2641 0.0000 0.0000 -1.5867 0.0000 1.3768 1.0982 -19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.4200 -20 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 -21 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.4170 1.5010 -22 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0982 -23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5300 -24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5010 -25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 1.1010 -26 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 -27 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 1.5300 1.4570 -28 -0.5892 0.7140 0.3505 0.0628 0.0873 -0.0882 1.1010 1.4570 -29 -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112 1.5300 1.0060 -30 -1.1685 0.9266 -0.0993 0.0850 0.3061 0.2104 1.1010 1.0060 -31 0.0286 0.0566 -0.0493 0.0286 0.0566 -0.0493 1.4570 1.4570 -32 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433 1.1010 1.4570 -33 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -34 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 -35 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 -36 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 -37 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 -38 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -39 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -40 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300 -41 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 -42 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -43 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.4570 1.5300 -44 0.1022 0.2090 0.6433 0.1960 0.7056 0.1120 1.4570 1.1010 -45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4570 1.4200 -46 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 1.5300 1.4570 -47 -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112 1.5300 1.0060 -48 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300 -49 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010 -50 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 -51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5300 1.3768 -52 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9650 -53 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9650 -54 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -55 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300 -56 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 -57 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.4570 1.5300 -58 0.1022 0.2090 0.6433 0.1960 0.7056 0.1120 1.4570 1.1010 -59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4570 1.4200 -60 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 1.5300 1.4570 -61 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300 -62 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 -63 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9650 -64 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9650 -65 0.0000 0.5343 0.9025 -0.5800 0.9004 0.0000 0.9650 1.5300 -66 0.2493 0.6803 0.0000 -1.7554 1.3145 0.2263 0.9650 1.1010 +1 13.0421 0.0000 # cp-cp-cp-oc +2 4.8912 0.0000 # cp-cp-cp-hc +3 7.8153 0.0000 # cp-cp-cp-c +4 0.0000 0.0000 # c2-na-c2-hn +5 0.0000 0.0000 # c2-na-hn-hn +6 0.0000 0.0000 +7 0.0000 0.0000 +8 0.0000 0.0000 +9 0.0000 0.0000 +10 0.0000 0.0000 +11 0.0000 0.0000 +12 0.0000 0.0000 +13 0.0000 0.0000 +14 0.0000 0.0000 +15 0.0000 0.0000 +16 0.0000 0.0000 +17 0.0000 0.0000 +18 0.0000 0.0000 +19 0.0000 0.0000 +20 0.0000 0.0000 +21 0.0000 0.0000 +22 0.0000 0.0000 # c2-na-c2-c2 -MiddleBondTorsion Coeffs +BondBond Coeffs -1 -16.7975 -1.2296 -0.2750 1.5300 -2 -14.8790 -3.6581 -0.3138 1.5300 -3 -14.2610 -0.5322 -0.4864 1.5300 -4 -17.2585 -3.6157 -0.8364 1.5300 -5 -21.8842 -7.6764 -0.6868 1.5300 -6 -16.7975 -1.2296 -0.2750 1.5300 -7 0.0000 0.0000 0.0000 1.4200 -8 0.0000 0.0000 0.0000 1.4200 -9 -5.9288 -2.7007 -0.3175 1.4200 -10 -6.8007 -4.6546 -1.4101 1.4200 -11 -21.8842 -7.6764 -0.6868 1.5300 -12 -14.8790 -3.6581 -0.3138 1.5300 -13 -16.7975 -1.2296 -0.2750 1.5300 -14 -14.2610 -0.5322 -0.4864 1.5300 -15 27.5989 -2.3120 0.0000 1.4170 -16 0.0000 -1.1521 0.0000 1.4170 -17 0.0000 4.8255 0.0000 1.4170 -18 0.0000 5.5432 0.0000 1.4170 -19 0.0000 0.0000 0.0000 1.3768 -20 0.0000 4.8228 0.0000 1.4170 -21 0.0000 9.1792 0.0000 1.4170 -22 0.0000 3.9421 0.0000 1.4170 -23 0.0000 0.0000 0.0000 1.5010 -24 0.0000 0.0000 0.0000 1.5010 -25 0.0000 0.0000 0.0000 1.5300 -26 -14.8790 -3.6581 -0.3138 1.5300 -27 -8.0036 -7.7321 -3.0640 1.4570 -28 -6.4529 -6.8122 -1.1632 1.4570 -29 -2.2208 0.5479 -0.3527 1.4570 -30 -3.4611 1.6996 -0.6007 1.4570 -31 -3.3497 1.0143 -3.0062 1.5300 -32 -10.4959 -0.7647 -0.0545 1.5300 -33 -14.2610 -0.5322 -0.4864 1.5300 -34 -21.8842 -7.6764 -0.6868 1.5300 -35 -14.8790 -3.6581 -0.3138 1.5300 -36 -17.2585 -3.6157 -0.8364 1.5300 -37 -16.7975 -1.2296 -0.2750 1.5300 -38 -16.7975 -1.2296 -0.2750 1.5300 -39 -14.2610 -0.5322 -0.4864 1.5300 -40 -14.8790 -3.6581 -0.3138 1.5300 -41 -14.2610 -0.5322 -0.4864 1.5300 -42 -16.7975 -1.2296 -0.2750 1.5300 -43 -15.4174 -7.3055 -1.0749 1.5300 -44 -10.4959 -0.7647 -0.0545 1.5300 -45 0.0000 0.0000 0.0000 1.5300 -46 -8.0036 -7.7321 -3.0640 1.4570 -47 -2.2208 0.5479 -0.3527 1.4570 -48 -21.8842 -7.6764 -0.6868 1.5300 -49 -16.7975 -1.2296 -0.2750 1.5300 -50 -17.2585 -3.6157 -0.8364 1.5300 -51 0.0000 0.0000 0.0000 1.4200 -52 1.2472 0.0000 0.7485 1.4200 -53 0.0000 0.9241 -0.5889 1.4200 -54 -16.7975 -1.2296 -0.2750 1.5300 -55 -14.8790 -3.6581 -0.3138 1.5300 -56 -16.7975 -1.2296 -0.2750 1.5300 -57 -15.4174 -7.3055 -1.0749 1.5300 -58 -10.4959 -0.7647 -0.0545 1.5300 -59 0.0000 0.0000 0.0000 1.5300 -60 -8.0036 -7.7321 -3.0640 1.4570 -61 -21.8842 -7.6764 -0.6868 1.5300 -62 -17.2585 -3.6157 -0.8364 1.5300 -63 1.2472 0.0000 0.7485 1.4200 -64 0.0000 0.9241 -0.5889 1.4200 -65 1.2472 0.0000 0.7485 1.4200 -66 0.0000 0.9241 -0.5889 1.4200 +1 3.3872 1.5300 1.1010 +2 5.3316 1.1010 1.1010 +3 23.1979 1.4200 1.1010 +4 11.4318 1.5300 1.4200 +5 11.4318 1.5300 1.4200 +6 0.0000 1.5300 1.5300 +7 3.3872 1.5300 1.1010 +8 11.4318 1.5300 1.4200 +9 23.1979 1.4200 1.1010 +10 3.3872 1.5300 1.1010 +11 5.3316 1.1010 1.1010 +12 -7.1131 1.4200 1.4200 +13 68.2856 1.4170 1.4170 +14 48.4754 1.4170 1.3768 +15 1.0795 1.4170 1.0982 +16 12.0676 1.4170 1.5010 +17 0.0000 1.5010 1.5300 +18 0.0000 1.5010 1.5010 +19 0.0000 1.5300 1.5300 +20 3.3872 1.5300 1.1010 +21 5.3316 1.1010 1.1010 +22 0.0000 1.4200 1.3768 +23 -2.1113 1.4570 1.4570 +24 -6.4168 1.4570 1.0060 +25 4.6217 1.5300 1.4570 +26 12.4260 1.1010 1.4570 +27 3.3872 1.5300 1.1010 +28 -1.8749 1.0060 1.0060 +29 0.0000 1.5300 1.5300 +30 3.3872 1.5300 1.1010 +31 4.6217 1.5300 1.4570 +32 0.0000 1.5300 1.5300 +33 3.3872 1.5300 1.1010 +34 11.4318 1.5300 1.4200 +35 23.1979 1.4200 1.1010 +36 11.4318 1.5300 1.4200 +37 -9.6879 1.4200 0.9650 +38 23.1979 1.1010 1.4200 +39 3.3872 1.1010 1.5300 +40 11.4318 1.4200 1.5300 +41 3.3872 1.1010 1.5300 +42 4.6217 1.5300 1.4570 +43 0.0000 1.5300 1.5300 +44 11.4318 1.5300 1.4200 +45 23.1979 1.4200 1.1010 +46 -9.6879 1.4200 0.9650 +47 4.6217 1.4570 1.5300 +48 3.3872 1.1010 1.5300 +49 11.4318 1.4200 1.5300 +50 -9.6879 0.9650 1.4200 -BondBond13 Coeffs +BondAngle Coeffs -1 0.0000 1.1010 1.4200 -2 0.0000 1.1010 1.5300 -3 0.0000 1.1010 1.1010 -4 0.0000 1.4200 1.4200 -5 0.0000 1.4200 1.5300 -6 0.0000 1.4200 1.1010 -7 0.0000 1.1010 1.3768 -8 0.0000 1.5300 1.3768 -9 0.0000 1.5300 1.4200 -10 0.0000 1.1010 1.4200 -11 0.0000 1.5300 1.4200 -12 0.0000 1.5300 1.1010 -13 0.0000 1.4200 1.1010 -14 0.0000 1.1010 1.1010 -15 53.0000 1.4170 1.4170 -16 -6.2741 1.4170 1.0982 -17 -2.2436 1.4170 1.3768 -18 2.0517 1.3768 1.0982 -19 0.0000 1.4170 1.4200 -20 -1.7077 1.0982 1.0982 -21 2.5085 1.4170 1.5010 -22 0.8743 1.5010 1.0982 -23 0.0000 1.4170 1.5300 -24 0.0000 1.4170 1.5010 -25 0.0000 1.5010 1.1010 -26 0.0000 1.5300 1.1010 -27 0.0000 1.5300 1.4570 -28 0.0000 1.1010 1.4570 -29 0.0000 1.5300 1.0060 -30 0.0000 1.1010 1.0060 -31 0.0000 1.4570 1.4570 -32 0.0000 1.1010 1.4570 -33 0.0000 1.1010 1.1010 -34 0.0000 1.5300 1.4200 -35 0.0000 1.5300 1.1010 -36 0.0000 1.4200 1.4200 -37 0.0000 1.4200 1.1010 -38 0.0000 1.1010 1.4200 -39 0.0000 1.1010 1.1010 -40 0.0000 1.1010 1.5300 -41 0.0000 1.1010 1.1010 -42 0.0000 1.1010 1.4200 -43 0.0000 1.4570 1.5300 -44 0.0000 1.4570 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20.4033 1.5300 1.4200 +45 55.3270 4.6189 1.4200 1.1010 +46 28.5800 18.9277 1.4200 0.9650 +47 16.5702 6.0876 1.4570 1.5300 +48 11.4210 20.7540 1.1010 1.5300 +49 20.4033 2.6868 1.4200 1.5300 +50 18.9277 28.5800 0.9650 1.4200 -AngleTorsion Coeffs +AngleAngle Coeffs -1 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 -2 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700 -3 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 -4 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 -5 0.9672 -0.7566 -1.2331 0.5623 -0.3041 -0.4015 111.2700 112.6700 -6 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700 -7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.7280 102.9695 -8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.2700 102.9695 -9 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 -10 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 108.7280 104.5000 -11 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 -12 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 -13 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700 -14 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 -15 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 -16 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 118.9000 117.9400 -17 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 -18 0.0000 2.5706 0.0000 0.0000 1.8729 0.0000 123.4200 117.9400 -19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 123.4200 102.9695 -20 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 -21 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 118.9000 120.0500 -22 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 120.0500 117.9400 -23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 108.4000 -24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 111.0000 -25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 110.7700 -26 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 -27 -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 111.9100 112.4436 -28 -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729 110.6204 112.4436 -29 -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 111.9100 110.9538 -30 -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 110.6204 110.9538 -31 1.3673 0.4528 -2.7700 1.3673 0.4528 -2.7700 111.9100 111.9100 -32 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318 110.7700 111.9100 -33 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 -34 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 -35 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 -36 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 -37 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700 -38 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 -39 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 -40 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700 -41 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 -42 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 -43 2.0125 0.9440 -2.7612 -1.9225 -1.3450 0.2210 111.9100 112.6700 -44 -1.1075 0.2820 0.8318 0.5111 1.6328 -1.0155 111.9100 110.7700 -45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.9100 111.2700 -46 -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 111.9100 112.4436 -47 -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 111.9100 110.9538 -48 0.9672 -0.7566 -1.2331 0.5623 -0.3041 -0.4015 111.2700 112.6700 -49 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700 -50 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 -51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.2700 102.9695 -52 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000 -53 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000 -54 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 -55 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700 -56 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 -57 2.0125 0.9440 -2.7612 -1.9225 -1.3450 0.2210 111.9100 112.6700 -58 -1.1075 0.2820 0.8318 0.5111 1.6328 -1.0155 111.9100 110.7700 -59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.9100 111.2700 -60 -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 111.9100 112.4436 -61 0.9672 -0.7566 -1.2331 0.5623 -0.3041 -0.4015 111.2700 112.6700 -62 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 -63 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000 -64 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000 -65 0.8726 -0.3577 0.3888 -3.5903 2.5225 0.4888 105.8000 111.2700 -66 0.0000 -0.2810 -0.5944 -3.4060 1.6396 0.0737 105.8000 108.7280 +1 0.0000 0.0000 0.0000 118.9000 123.4200 123.4200 +2 0.0000 0.0000 0.0000 118.9000 117.9400 117.9400 +3 0.0000 0.0000 0.0000 118.9000 120.0500 120.0500 +4 0.0000 0.0000 0.0000 112.4436 110.9538 110.9538 +5 0.0000 0.0000 0.0000 110.9538 107.0671 110.9538 +6 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 +7 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 +8 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280 +9 -0.8330 -0.8330 -3.5744 112.6700 111.2700 111.2700 +10 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 +11 -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700 +12 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700 +13 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 +14 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280 +15 0.0000 0.0000 0.0000 108.4000 112.6700 108.4000 +16 0.0000 0.0000 0.0000 111.0000 108.4000 108.4000 +17 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 +18 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 +19 2.4286 0.5381 -2.5301 110.7700 110.6204 111.9100 +20 2.4321 2.4321 -3.5496 107.6600 110.6204 110.6204 +21 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700 +22 0.0000 0.0000 0.0000 112.4436 112.4436 112.4436 -Atoms # full +AngleAngleTorsion Coeffs -1 1 1 0.000000 25.246496201 -1.871744037 -8.651348114 0 0 0 # c2 -2 1 2 0.000000 25.610639572 -3.288228035 -8.165973663 0 0 0 # c3m -3 1 2 0.000000 24.731319427 -4.483242989 -8.675741196 0 0 0 # c3m -4 1 2 0.000000 18.703355789 9.118826866 -4.174236774 0 0 0 # c3m -5 1 2 0.000000 18.099748611 8.263649940 -5.343001842 0 0 0 # c3m -6 1 1 0.000000 19.081827164 7.609607220 -6.334177017 0 0 0 # c2 -7 1 3 0.100000 26.190139771 -4.295329094 -9.220970154 0 0 0 # o3e -8 1 3 0.100000 17.971729279 9.827675819 -5.367077827 0 0 0 # o3e -9 1 4 0.000000 20.263877869 5.733595848 -6.736782074 0 0 0 # cp -10 1 4 0.000000 19.777191162 4.983679771 -7.809411049 0 0 0 # cp -11 1 4 0.000000 20.667026520 4.390971184 -8.707633972 0 0 0 # cp -12 1 4 0.000000 22.043539047 4.548151016 -8.533248901 0 0 0 # cp -13 1 4 0.000000 22.530214310 5.298062801 -7.460619926 0 0 0 # cp -14 1 4 0.000000 21.640394211 5.890783787 -6.562390804 0 0 0 # cp -15 1 5 0.000000 23.005182266 3.906831026 -9.503917694 0 0 0 # c -16 1 6 0.000000 24.286390305 4.758069992 -9.590908051 0 0 0 # c3 -17 1 6 0.000000 22.342786789 3.812531948 -10.891778946 0 0 0 # c3 -18 1 4 0.000000 23.361906052 2.519830942 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