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