phenol.prm

vdw-lambda 1
ele-lambda 0.1
ligand -1 13
c-axis 35.7
b-axis 35.7
a-axis 35.7
OPENMP-THREADS 1
polarization MUTUAL
pme-order 5
pme-grid 64 64 64
vdw-annihilate
vdw-correction
neighbor-list
barostat montecarlo
polar-predict
polar-eps 1e-05
ewald-cutoff 7
vdw-cutoff 12
ewald
thermostat BUSSI
integrator RESPA
archive
parameters amoebabio18.prm
digits 8
RESP-WEIGHT 1

#############################
##                         ##
##  Literature References  ##
##                         ##
#############################

Wu, J.C.; Chattree, G.; Ren, P.Y.; Automation of AMOEBA polarizable force field
parameterization for small molecules. Theor Chem Acc.

atom          405    405    O     "phenol              "         8    15.999    2
atom          404    404    C     "phenol              "         6    12.011    3
atom          401    401    C     "phenol              "         6    12.011    3
atom          403    403    C     "phenol              "         6    12.011    3
atom          402    402    C     "phenol              "         6    12.011    3
atom          408    408    H     "phenol              "         1     1.008    1
atom         406   406    H     "phenol              "         1     1.008    1
atom         407   407    H     "phenol              "         1     1.008    1
atom         409   409    H     "phenol              "         1     1.008    1

# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [13]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [13]]] with tinker type descriptions [[('H', '"Phenol HO"')]]

# [409] = [[13]]
vdw 409 2.6550 0.0135 0.910
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [2]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [2]]] with tinker type descriptions [[('C', '"Phenol C1-OH"')]]

# [404] = [[2]]
vdw 404 3.8000 0.0910
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [7]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [7]]] with tinker type descriptions [[('C', '"Phenol C2"')]]

# [401] = [[3, 4]]
vdw 401 3.8000 0.0910
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [6]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [6]]] with tinker type descriptions [[('C', '"Phenol C3"')]]

# [403] = [[5, 6]]
vdw 403 3.8000 0.0910
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [5]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [5]]] with tinker type descriptions [[('C', '"Phenol C4"')]]

# [402] = [[7]]
vdw 402 3.8000 0.0910
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [8]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [8]]] with tinker type descriptions [[('H', '"Phenol H2"')]]

# [408] = [[8, 9]]
vdw 408 2.9800 0.0260 0.920
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [9]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [9]]] with tinker type descriptions [[('H', '"Phenol H3"')]]

# [406] = [[10, 11]]
vdw 406 2.9800 0.0260 0.920
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [10]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [10]]] with tinker type descriptions [[('H', '"Phenol H4"')]]

# [407] = [[12]]
vdw 407 2.9800 0.0260 0.920
# matching SMARTS from molecule  ('[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', (1,)) from external database

# [405] = [[1]]
vdw 405 3.356 0.1188 

# updated valence parameter database match, comments=car, O on Phenol SMARTS match = [c] [OH]([cccccc])

# [404, 405] = [[2], [1]]
bond 404 405 307.149735 1.37
# updated valence parameter database match, comments=HO, H on Oxygen O on Phenol SMARTS match = [H][OH1] [OH]([cccccc])

# [409, 405] = [[13], [1]]
bond 409 405 511.459981 0.97
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]

# [401, 404] = [[3, 4], [2]]
bond 401 404 379.094345 1.4
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]

# [403, 401] = [[5, 6], [3, 4]]
bond 403 401 379.094345 1.39
# updated valence parameter database match, comments=HC, H on aromatic carbon car, SMARTS match = [H][c] [c]

# [408, 401] = [[8, 9], [3, 4]]
bond 408 401 368.093365 1.09
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]

# [402, 403] = [[7], [5, 6]]
bond 402 403 379.094345 1.39
# updated valence parameter database match, comments=HC, H on aromatic carbon car, SMARTS match = [H][c] [c]

# [406, 403] = [[10, 11], [5, 6]]
bond 406 403 368.093365 1.09
# updated valence parameter database match, comments=HC, H on aromatic carbon car, SMARTS match = [H][c] [c]

# [407, 402] = [[12], [7]]
bond 407 402 368.093365 1.09

# updated valence parameter database match, comments=car, car, O on Phenol SMARTS match = [c] [c] [OH]([cccccc])

# [401, 404, 405] = [[3, 4], [2], [1]]
angle 401 404 405 88.716479 119.87

# updated valence parameter database match, comments=HO, H on Oxygen O on Phenol car, SMARTS match = [H][OH1] [OH]([cccccc]) [c]

# [409, 405, 404] = [[13], [1], [2]]
angle 409 405 404 49.6767 106.78680000000001

# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]

# [403, 401, 404] = [[5, 6], [3, 4], [2]]
angle 403 401 404 74.630713 119.62

# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]

# [408, 401, 404] = [[8, 9], [3, 4], [2]]
angle 408 401 404 36.770174 119.46

# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]

# [401, 404, 401] = [[3, 4], [2], [3, 4]]
angle 401 404 401 74.630713 120.27

# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]

# [402, 403, 401] = [[7], [5, 6], [3, 4]]
angle 402 403 401 74.630713 120.53

# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]

# [406, 403, 401] = [[10, 11], [5, 6], [3, 4]]
angle 406 403 401 36.770174 119.32

# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]

# [408, 401, 403] = [[8, 9], [3, 4], [5, 6]]
angle 408 401 403 36.770174 120.92

# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]

# [403, 402, 403] = [[5, 6], [7], [5, 6]]
angle 403 402 403 74.630713 119.43

# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]

# [407, 402, 403] = [[12], [7], [5, 6]]
angle 407 402 403 36.770174 120.29

# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]

# [406, 403, 402] = [[10, 11], [5, 6], [7]]
angle 406 403 402 36.770174 120.14


# updated valence parameter database match, comments=car, car, O on Phenol SMARTS match = [c] [c] [OH]([cccccc])

# [401, 404, 405] = [[3, 4], [2], [1]]
strbnd 401 404 405 20.4528 20.4528
# updated valence parameter database match, comments=HO, H on Oxygen O on Phenol car, SMARTS match = [H][OH1] [OH]([cccccc]) [c]

# [409, 405, 404] = [[13], [1], [2]]
strbnd 409 405 404 17.3182 -17.3182
# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]

# [403, 401, 404] = [[5, 6], [3, 4], [2]]
strbnd 403 401 404 20.4528 20.4528
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]

# [408, 401, 404] = [[8, 9], [3, 4], [2]]
strbnd 408 401 404 20.4528 20.4528
# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]

# [401, 404, 401] = [[3, 4], [2], [3, 4]]
strbnd 401 404 401 20.4528 20.4528
# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]

# [402, 403, 401] = [[7], [5, 6], [3, 4]]
strbnd 402 403 401 20.4528 20.4528
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]

# [406, 403, 401] = [[10, 11], [5, 6], [3, 4]]
strbnd 406 403 401 20.4528 20.4528
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]

# [408, 401, 403] = [[8, 9], [3, 4], [5, 6]]
strbnd 408 401 403 20.4528 20.4528
# updated valence parameter database match, comments=car, car, car, SMARTS match = [c] [c] [c]

# [403, 402, 403] = [[5, 6], [7], [5, 6]]
strbnd 403 402 403 20.4528 20.4528
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]

# [407, 402, 403] = [[12], [7], [5, 6]]
strbnd 407 402 403 20.4528 20.4528
# updated valence parameter database match, comments=HC, H on aromatic carbon car, car, SMARTS match = [H][c] [c] [c]

# [406, 403, 402] = [[10, 11], [5, 6], [7]]
strbnd 406 403 402 20.4528 20.4528

# updated valence parameter database match, comments=car, O on Phenol SMARTS match = [c] [OH]([cccccc])

# [405, 404] = [[1], [2]]
opbend 405 404 0 0 28.2725
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]

# [401, 404] = [[3, 4], [2]]
opbend 401 404 0 0 84.8861
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]

# [404, 401] = [[2], [3, 4]]
opbend 404 401 0 0 84.8861
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]

# [403, 401] = [[5, 6], [3, 4]]
opbend 403 401 0 0 84.8861
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]

# [401, 403] = [[3, 4], [5, 6]]
opbend 401 403 0 0 84.8861
# updated valence parameter database match, comments=HC, H on aromatic carbon car, SMARTS match = [H][c] [c]

# [408, 401] = [[8, 9], [3, 4]]
opbend 408 401 0 0 72.8135
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]

# [402, 403] = [[7], [5, 6]]
opbend 402 403 0 0 84.8861
# updated valence parameter database match, comments=car, car, SMARTS match = [c] [c]

# [403, 402] = [[5, 6], [7]]
opbend 403 402 0 0 84.8861
# updated valence parameter database match, comments=HC, H on aromatic carbon car, SMARTS match = [H][c] [c]

# [406, 403] = [[10, 11], [5, 6]]
opbend 406 403 0 0 72.8135
# updated valence parameter database match, comments=HC, H on aromatic carbon car, SMARTS match = [H][c] [c]

# [407, 402] = [[12], [7]]
opbend 407 402 0 0 72.8135

# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [13, 1, 2, 7]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [13, 1, 2, 7]]] with tinker type descriptions [[('H', '"Phenol HO"'), ('O', '"Phenol OH"'), ('C', '"Phenol C1-OH"'), ('C', '"Phenol C2"')]]

# [401, 404, 405, 409] = [[3, 4], [2], [1], [13]]
torsion 401 404 405 409 0.000 0.0 1 2.081 180.0 2 0.000 0.0 3
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [6, 7, 2, 1]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [6, 7, 2, 1]]] with tinker type descriptions [[('C', '"Phenol C3"'), ('C', '"Phenol C2"'), ('C', '"Phenol C1-OH"'), ('O', '"Phenol OH"')]]

# [403, 401, 404, 405] = [[5, 6], [3, 4], [2], [1]]
torsion 403 401 404 405 0.000 0.0 1 6.182499999999999 180.0 2 0.000 0.0 3
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [8, 7, 2, 1]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [8, 7, 2, 1]]] with tinker type descriptions [[('H', '"Phenol H2"'), ('C', '"Phenol C2"'), ('C', '"Phenol C1-OH"'), ('O', '"Phenol OH"')]]

# [408, 401, 404, 405] = [[8, 9], [3, 4], [2], [1]]
torsion 408 401 404 405 0.000 0.0 1 6.182499999999999 180.0 2 0.000 0.0 3
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [5, 6, 7, 2]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [5, 6, 7, 2]]] with tinker type descriptions [[('C', '"Phenol C4"'), ('C', '"Phenol C3"'), ('C', '"Phenol C2"'), ('C', '"Phenol C1-OH"')]]

# [402, 403, 401, 404] = [[7], [5, 6], [3, 4], [2]]
torsion 402 403 401 404 -0.670 0.0 1 6.287333333333333 180.0 2 0.000 0.0 3
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [4, 3, 2, 7]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [4, 3, 2, 7]]] with tinker type descriptions [[('C', '"Phenol C3"'), ('C', '"Phenol C2"'), ('C', '"Phenol C1-OH"'), ('C', '"Phenol C2"')]]

# [403, 401, 404, 401] = [[5, 6], [3, 4], [2], [3, 4]]
torsion 403 401 404 401 -0.670 0.0 1 5.7165 180.0 2 0.000 0.0 3
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [4, 5, 6, 7]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [4, 5, 6, 7]]] with tinker type descriptions [[('C', '"Phenol C3"'), ('C', '"Phenol C4"'), ('C', '"Phenol C3"'), ('C', '"Phenol C2"')]]

# [403, 402, 403, 401] = [[5, 6], [7], [5, 6], [3, 4]]
torsion 403 402 403 401 -0.670 0.0 1 6.287333333333333 180.0 2 0.000 0.0 3
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [9, 6, 7, 2]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [9, 6, 7, 2]]] with tinker type descriptions [[('H', '"Phenol H3"'), ('C', '"Phenol C3"'), ('C', '"Phenol C2"'), ('C', '"Phenol C1-OH"')]]

# [406, 403, 401, 404] = [[10, 11], [5, 6], [3, 4], [2]]
torsion 406 403 401 404 0.550 0.0 1 6.817333333333333 180.0 2 -0.550 0.0 3
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [12, 3, 2, 7]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [12, 3, 2, 7]]] with tinker type descriptions [[('H', '"Phenol H2"'), ('C', '"Phenol C2"'), ('C', '"Phenol C1-OH"'), ('C', '"Phenol C2"')]]

# [408, 401, 404, 401] = [[8, 9], [3, 4], [2], [3, 4]]
torsion 408 401 404 401 0.550 0.0 1 6.246499999999999 180.0 2 -0.550 0.0 3
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [10, 5, 6, 7]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [10, 5, 6, 7]]] with tinker type descriptions [[('H', '"Phenol H4"'), ('C', '"Phenol C4"'), ('C', '"Phenol C3"'), ('C', '"Phenol C2"')]]

# [407, 402, 403, 401] = [[12], [7], [5, 6], [3, 4]]
torsion 407 402 403 401 0.550 0.0 1 6.817333333333333 180.0 2 -0.550 0.0 3
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [11, 4, 5, 6]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [11, 4, 5, 6]]] with tinker type descriptions [[('H', '"Phenol H3"'), ('C', '"Phenol C3"'), ('C', '"Phenol C4"'), ('C', '"Phenol C3"')]]

# [406, 403, 402, 403] = [[10, 11], [5, 6], [7], [5, 6]]
torsion 406 403 402 403 0.550 0.0 1 11.384 180.0 2 -0.550 0.0 3
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [8, 7, 6, 5]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [8, 7, 6, 5]]] with tinker type descriptions [[('H', '"Phenol H2"'), ('C', '"Phenol C2"'), ('C', '"Phenol C3"'), ('C', '"Phenol C4"')]]

# [408, 401, 403, 402] = [[8, 9], [3, 4], [5, 6], [7]]
torsion 408 401 403 402 0.550 0.0 1 11.384 180.0 2 -0.550 0.0 3
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [9, 6, 7, 8]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [9, 6, 7, 8]]] with tinker type descriptions [[('H', '"Phenol H3"'), ('C', '"Phenol C3"'), ('C', '"Phenol C2"'), ('H', '"Phenol H2"')]]

# [406, 403, 401, 408] = [[10, 11], [5, 6], [3, 4], [8, 9]]
torsion 406 403 401 408 0.000 0.0 1 6.355333333333333 180.0 2 0.000 0.0 3
# matching SMARTS from molecule  [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]', [10, 5, 6, 9]]] to SMARTS from parameter file [['[#8](-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[H])-[H])-[H])-[H])-[H])-[H]', [10, 5, 6, 9]]] with tinker type descriptions [[('H', '"Phenol H4"'), ('C', '"Phenol C4"'), ('C', '"Phenol C3"'), ('H', '"Phenol H3"')]]

# [407, 402, 403, 406] = [[12], [7], [5, 6], [10, 11]]
torsion 407 402 403 406 0.000 0.0 1 6.355333333333333 180.0 2 0.000 0.0 3

#SOLUTE-SMARTS 409 [#1][O;D2][#6]
SOLUTE 409 2.6533 3.392 2.9044
#SOLUTE-SMARTS 408 [#1][#6;D3]
SOLUTE 408 2.574 2.758 2.9054
#SOLUTE-SMARTS 406 [#1][#6;D3]
SOLUTE 406 2.574 2.758 2.9054
#SOLUTE-SMARTS 407 [#1][#6;D3]
SOLUTE 407 2.574 2.758 2.9054
#SOLUTE-SMARTS 401 c([cH0])
SOLUTE 401 3.8585 3.766 3.8448
#SOLUTE-SMARTS 404 [cH0]
SOLUTE 404 3.6909 3.766 4.4258
#SOLUTE-SMARTS 403 c(c([cH0]))
SOLUTE 403 3.8286 3.893 4.5084
#SOLUTE-SMARTS 402 c(c(c([cH0])))
SOLUTE 402 3.8286 3.893 4.5084
#SOLUTE-SMARTS 405 [O;D2][#6]
SOLUTE 405 3.1684 3.134 3.0999




# [405] = [[1]]
polarize           405          0.8122     0.3900 409
# updated valence parameter database match, comments=C on conjugated systems SMARTS match = [c]

# [404] = [[2]]
polarize           404          2.0645     0.3900 401
# updated valence parameter database match, comments=C on conjugated systems SMARTS match = [c]

# [401] = [[3, 4]]
polarize           401          2.0645     0.3900 404 403 408
# updated valence parameter database match, comments=C on conjugated systems SMARTS match = [c]

# [403] = [[5, 6]]
polarize           403          2.0645     0.3900 401 402 406
# updated valence parameter database match, comments=C on conjugated systems SMARTS match = [c]

# [402] = [[7]]
polarize           402          2.0645     0.3900 403 407
# updated valence parameter database match, comments=H on C=C system SMARTS match = [H][c]

# [408] = [[8, 9]]
polarize           408          0.4318     0.3900 401
# updated valence parameter database match, comments=H on C=C system SMARTS match = [H][c]

# [406] = [[10, 11]]
polarize          406          0.4318     0.3900 403
# updated valence parameter database match, comments=H on C=C system SMARTS match = [H][c]

# [407] = [[12]]
polarize          407          0.4318     0.3900 402
# updated valence parameter database match, comments=H on HI SMARTS match = [H][O]

# [409] = [[13]]
polarize          409          0.4573     0.3900 405

#
# Multipoles from Electrostatic Potential Fitting
#

# [405] = [[1]]
multipole   405  409  404              -0.46429
                                        0.16235    0.00000    0.18717
                                       -0.00450
                                        0.00000   -0.46498
                                       -0.06802    0.00000    0.46948
# [404] = [[2]]
multipole   404 -401 -401               0.33494
                                        0.00000    0.00000   -0.07119
                                       -0.20929
                                        0.00000   -0.32070
                                        0.00000    0.00000    0.52999
# [401] = [[3, 4]]
multipole   401  408  403              -0.12421
                                        0.10145    0.00000    0.17813
                                        0.25046
                                        0.00000   -0.16706
                                        0.01593    0.00000   -0.08340
# [403] = [[5, 6]]
multipole   403  406  402               0.08296
                                        0.00308    0.00000   -0.12200
                                       -0.21100
                                        0.00000   -0.39448
                                        0.04742    0.00000    0.60548
# [402] = [[7]]
multipole   402 -403 -403              -0.05316
                                        0.00000    0.00000   -0.11286
                                        0.23168
                                        0.00000   -0.22811
                                        0.00000    0.00000   -0.00357
# [408] = [[8, 9]]
multipole   408  401  403               0.00902
                                        0.02376    0.00000   -0.17062
                                        0.03893
                                        0.00000    0.01177
                                       -0.01143    0.00000   -0.05070
# [406] = [[10, 11]]
multipole   406  403  402               0.00755
                                        0.01255    0.00000   -0.15814
                                        0.12525
                                        0.00000   -0.02015
                                        0.00744    0.00000   -0.10510
# [407] = [[12]]
multipole   407  402                    0.00466
                                        0.00000    0.00000   -0.18447
                                        0.03507
                                        0.00000    0.03507
                                        0.00000    0.00000   -0.07014
# [409] = [[13]]
multipole   409  405  404               0.22721
                                        0.02996    0.00000   -0.02605
                                        0.12347
                                        0.00000   -0.13670
                                       -0.08050    0.00000    0.01323