forked from lijiext/lammps
5181 lines
287 KiB
Plaintext
5181 lines
287 KiB
Plaintext
!BIOSYM forcefield 1
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!ionic_elements
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! Ver Ref Element Type Charge Coordination Comment
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! --- --- ------- ---- ------ ------------ ----------------------------------------------
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! 1.0 1 Si sz 2.4 0 Tetrahedral Silicon in a Zeolite or Silicate
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! 1.0 1 O oz -1.2 0 Oxygen in a Zeolite or Silicate
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! 1.0 1 Al az 1.4 0 Tetrahedral Aluminum atom in zeolites
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! 1.0 1 P pz 3.4 0 Phosphorous atom in zeolites
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! 1.0 1 Ga ga 1.4 0 Gallium atom in zeolites
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! 1.0 1 Ge ge 2.4 0 Germanium atom in zeolites
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! 1.0 1 Ti tioc 1.6 6 Titanium (Octahedral) in zeolites
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! 1.0 1 Ti titd 2.4 0 Titanium (Tetrahedral) in zeolites
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! 1.0 1 Li li+ 1.0 0 Lithium ion in zeolites
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! 1.0 1 Na na+ 1.0 0 Sodium ion in zeolites
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! 1.0 1 K k+ 1.0 0 Potassium ion in zeolites
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! 1.0 1 Rb rb+ 1.0 0 Rubidium ion in zeolites
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! 1.0 1 Cs cs+ 1.0 0 Cesium ion in zeolites
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! 1.0 1 Mg mg2+ 2.0 0 Magnesium ion in zeolites
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! 1.0 1 Ca ca2+ 2.0 0 Calcium ion in zeolites
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! 1.0 1 Ba ba2+ 2.0 0 Barium ion in zeolites
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! 1.0 1 Cu cu2+ 2.0 0 Copper(II) ion in zeolites
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! 1.0 1 F f- -1.0 0 Fluoride ion in zeolites
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! 1.0 1 Cl cl- -1.0 0 Chloride ion in zeolites
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! 1.0 1 Br br- -1.0 0 Bromide ion in zeolites
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! 1.0 1 I i- -1.0 0 Iodide ion in zeolites
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! 1.0 1 S so4 2.8 0 Sulfur in sulphate ion to be used with oz
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!
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! 1.0 2 Si sy 4.0 0 Tetrahedral Silicon atom in Clays
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! 1.0 2 O oy -2.0 0 Oxygen atom in Clays
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! 1.0 2 Al ay 3.0 6 Octahedral Aluminum atom in Clays
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! 1.0 2 Al ayt 3.0 0 Tetrahedral Aluminum atom to be used with oy
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! 1.0 2 Na nac+ 1.0 0 Sodium ion in Clays
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! 1.0 2 Mg mg2c 2.0 0 Octahedral Magnesium ion in Clays
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! 1.0 2 Fe fe2c 2.0 0 Octahedral Fe(II) ion in clays
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! 1.0 2 Mn mn4c 4.0 0 Manganese (IV) ion to be used with oy
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! 1.0 2 Mn mn3c 3.0 0 Manganese (III) ion to be used with oy
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! 1.0 2 Co co2c 2.0 0 Cobalt (II) ion to be used with oy
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! 1.0 2 Ni ni2c 2.0 0 Nickel (II) ion to be used with oy
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! 1.0 2 Li lic+ 1.0 0 Lithium ion to be used with oy
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! 1.0 2 Pd pd2+ 2.0 0 Palladium(II)
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! 1.0 2 Ti ti4c 4.0 0 Titanium (Octahedral) to be used with oy
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! 1.0 2 Sr sr2c 2.0 0 Strontium ion to be used with oy
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! 1.0 2 Ca ca2c 2.0 0 Calcium ion to be used with oy
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! 1.0 2 Cl cly- -1.0 0 Chloride ion to be used with oy
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! 1.0 2 H hocl 1.0 0 Hydrogen in hydroxyl group in Clays
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! 1.0 2 P py 5.0 0 Phosphorous atom to be used with oy
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! 1.0 2 V vy 4.0 0 Tetrahedral Vanadium to be used with oy
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! 1.0 2 N nh4+ 1.0 0 United atom type for ammonium ion to be used with oy
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! 1.0 2 S so4y 6.0 0 Sulfur in sulphate ion to be used with oy
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!
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! 1.0 3 Li lioh 1.0 0 Lithium ion in water to be used with o*
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! 1.0 3 Na naoh 1.0 0 Sodium ion in water to be used with o*
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! 1.0 3 K koh -1.0 0 Potassium ion in water to be used with o*
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! 1.0 3 F foh -1.0 0 Fluoride ion in water to be used with o*
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! 1.0 3 Cl cloh -1.0 0 Chloride ion in water to be used with o*
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! 1.0 3 Be beoh 0.0 0 Beryllium (II) in water to be used with o*
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!
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! 1.0 4 Al al 0.0 0 Aluminium metal
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! 1.0 4 Na Na 0.0 0 Sodium metal
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! 1.0 4 Pt Pt 0.0 0 Platinum metal
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! 1.0 4 Pd Pd 0.0 0 Palladium metal
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! 1.0 4 Au Au 0.0 0 Gold metal
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! 1.0 4 Ag Ag 0.0 0 Silver metal
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! 1.0 4 Sn Sn 0.0 0 Tin metal
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! 1.0 4 K K 0.0 0 Potassium metal
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! 1.0 4 Li Li 0.0 0 Lithium metal
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! 1.0 4 Mo Mn 0.0 0 Molybdenum metal
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! 1.0 4 Fe Fe 0.0 0 Iron metal
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! 1.0 4 W W 0.0 0 Tungsten metal
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! 1.0 4 Ni Ni 0.0 0 Nickel metal
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! 1.0 4 Cr Cr 0.0 0 Chromium metal
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! 1.0 4 Cu Cu 0.0 0 Copper metal
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! 1.0 4 Pb Pb 0.0 0 Lead metal
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!
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!end_ionic_elements
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!
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!*******************************************************************!
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! !
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! This is a modified version of cvff forcefield which includes !
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! Many new atom types for simulations of zeolites and !
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! related compounds. While every effort has been made to insure !
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! reliability of this forcefield, many of the parameters for this !
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! forcefield are still going under extensive testing. Please !
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! report both successful applications and problems with this !
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! forcefield to: !
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! !
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! !
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! Biosym Technologies !
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! 9685 Scranton Road !
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! San Diego, CA 92121, USA !
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! !
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! or through e-mail to: !
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! !
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! mssup@biosym.com !
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! !
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! !
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! Also please note that the parameters for the above potential !
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! types were derived using Ewald summation and with no bonding !
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! between the above atom types. If manual assignment of atom !
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! typing is required, you must additionally remove the covalent !
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! bonds between atoms of the above types and always use Ewald !
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! summation method for summing the Coulombic terms. !
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! !
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! Thank you very much indeed !
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! !
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!*******************************************************************!
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!
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!
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#version cvff.frc 1.2 13-Dec-90
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#version cvff.frc 1.3 28-Feb-91
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#version cvff.frc 1.4 12-Mar-91
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#version cvff.frc 1.5 19-Mar-91
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#version cvff.frc 1.6 17-Jul-91
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#version cvff.frc 1.7 15-Oct-91
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#version cvff.frc 1.8 07-Nov-91
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#version cvff.frc 1.9 09-Mar-92
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#version cvff.frc 2.0 22-Jul-92
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#version cvff.frc 3.0 29-Jul-93
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#version cvff.frc 3.1 26-Aug-94
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#version cvff.frc 3.2 14-Nov-94
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#version cvff.frc 3.3 07-Dec-94
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#version cvff.frc 3.4 15-Dec-94
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! Currently Insight does not handle version numbers on lines correctly.
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! It uses the first occurence of a line, so when making changes you
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! can either comment the original out temporarily or put the correct
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! line first.
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#define cvff_nocross
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> This is the new format version of the cvff forcefield
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!Ver Ref Function Label
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!---- --- --------------------------------- ------
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2.0 18 atom_types cvff
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1.0 1 equivalence cvff
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2.0 18 auto_equivalence cvff_auto
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1.0 1 hbond_definition cvff
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2.0 18 morse_bond cvff cvff_auto
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2.0 18 quadratic_angle cvff cvff_auto
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2.0 18 torsion_1 cvff cvff_auto
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2.0 18 out_of_plane cvff cvff_auto
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1.0 1 nonbond(12-6) cvff
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#define cvff_nocross_nomorse
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> This is the new format version of the cvff forcefield
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!Ver Ref Function Label
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!---- --- --------------------------------- ------
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2.0 18 atom_types cvff
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1.0 1 equivalence cvff
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2.0 18 auto_equivalence cvff_auto
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1.0 1 hbond_definition cvff
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2.0 18 quadratic_bond cvff cvff_auto
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2.0 18 quadratic_angle cvff cvff_auto
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2.0 18 torsion_1 cvff cvff_auto
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2.0 18 out_of_plane cvff cvff_auto
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1.0 1 nonbond(12-6) cvff
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#define cvff
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> This is the new format version of the cvff forcefield
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!Ver Ref Function Label
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!---- --- --------------------------------- ------
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2.0 18 atom_types cvff
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1.0 1 equivalence cvff
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2.0 18 auto_equivalence cvff_auto
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1.0 1 hbond_definition cvff
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2.0 18 morse_bond cvff cvff_auto
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2.0 18 quadratic_angle cvff cvff_auto
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2.0 18 torsion_1 cvff cvff_auto
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2.0 18 out_of_plane cvff cvff_auto
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1.0 1 bond-bond cvff
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1.0 1 bond-angle cvff
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1.0 1 angle-angle-torsion_1 cvff
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1.0 1 out_of_plane-out_of_plane cvff
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1.0 1 angle-angle cvff
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1.0 1 nonbond(12-6) cvff
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#define cvff_nomorse
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> This is the new format version of the cvff forcefield
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!Ver Ref Function Label
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!---- --- --------------------------------- ------
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2.0 18 atom_types cvff
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1.0 1 equivalence cvff
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2.0 18 auto_equivalence cvff_auto
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1.0 1 hbond_definition cvff
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2.0 18 quadratic_bond cvff cvff_auto
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2.0 18 quadratic_angle cvff cvff_auto
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2.0 18 torsion_1 cvff cvff_auto
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2.0 18 out_of_plane cvff cvff_auto
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1.0 1 bond-bond cvff
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1.0 1 bond-angle cvff
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1.0 1 angle-angle-torsion_1 cvff
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1.0 1 out_of_plane-out_of_plane cvff
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1.0 1 angle-angle cvff
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1.0 1 nonbond(12-6) cvff
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#define cvff_aug
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> This specifes the use of the ionic parameter types
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!Ver Ref Function Label
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!---- --- --------------------------------- ------
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2.0 18 atom_types cvff
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1.0 1 nonbond(12-6) cvff
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#atom_types cvff
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> Atom type definitions for any variant of cvff
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> Masses from CRC 1973/74 pages B-250.
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!Ver Ref Type Mass Element Connections Comment
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!---- --- ---- ---------- ------- -----------------------------------------
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1.0 1 h 1.007970 H 1 Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250.
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1.0 1 d 2.014000 H 1 General Deuterium
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1.0 1 hn 1.007970 H 1 Hydrogen bonded to N
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1.0 1 ho 1.007970 H 1 Hydrogen bonded to O
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1.0 1 hp 1.007970 H 1 Hydrogen bonded to P
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1.0 1 hs 1.007970 H 1 Hydrogen bonded to S
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1.0 1 h* 1.007970 H 1 Hydrogen in water molecule
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1.0 1 h$ 1.007970 H 1 Hydrogen atom for automatic parameter assignment
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1.0 1 lp 0.001097 L 1 Lone Pair
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1.1 2 lp 1.000000 L 1 Lone Pair
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2.0 18 h+ 1.007970 H 1 Charged hydrogen in cations
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2.0 18 hc 1.007970 H 1 Hydrogen bonded to carbon
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2.0 18 hi 1.007970 H 1 Hydrogen in charged imidazole ring
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2.0 18 hw 1.007970 H 1 Hydrogen in water
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2.0 18 dw 2.014000 D 1 Deuterium in heivy water
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1.0 1 c 12.011150 C 4 Sp3 aliphatic carbon
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1.0 1 cg 12.011150 C 4 Sp3 alpha carbon in glycine
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1.0 1 c' 12.011150 C 3 Sp2 carbon in carbonyl (C=O) group
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2.0 21 c* 12.011150 C 3 Carbon in carbonyl group, non_amides
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2.0 18 c" 12.011150 C 3 Carbon in carbonyl group, non_amides
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1.0 1 cp 12.011150 C 3 Sp2 aromatic carbon (partial double bonds)
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1.0 1 cr 12.011150 C 3 Carbon in guanidinium group (HN=C(NH2)2)
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2.0 18 c+ 12.011150 C 3 C in guanidinium group
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1.0 1 c- 12.011150 C 3 Carbon in charged carboxylate (COO-) group
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1.0 1 ca 12.011150 C 4 General amino acid alpha carbon (sp3)
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1.0 1 c3 12.011150 C 4 Sp3 carbon in methyl (CH3) group
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1.0 1 cn 12.011150 C 4 Sp3 Carbon bonded to N
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1.0 1 c2 12.011150 C 4 Sp3 carbon bonded to 2 H's, 2 heavy atoms
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1.0 1 c1 12.011150 C 4 Sp3 carbon bonded to 1 H, 3 Heavy atoms
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1.0 1 c5 12.011150 C 3 Sp2 aromatic carbon in five membered ring
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1.3 6 cs 12.011150 C 3 Sp2 carbon involved in thiophene
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1.0 1 c= 12.011150 C 3 Non aromatic end doubly bonded carbon
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2.0 19 c=1 12.011150 C 3 Non aromatic, next to end doubly bonded carbon
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2.0 19 c=2 12.011150 C 3 Non aromatic doubly bonded carbon
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1.0 1 ct 12.011150 C 2 Sp carbon involved in triple bond
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1.0 1 ci 12.011150 C 3 Aromatic carbon in a charged imidazole ring (HIS+)
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1.0 1 c$ 12.011150 C 4 Carbon atom for automatic parameter assignment
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2.0 18 co 12.011150 C 4 Sp3 carbon in acetals
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2.0 18 c3m 12.011150 C 4 Sp3 carbon in 3-membered ring
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2.0 18 c4m 12.011150 C 4 Sp3 carbon in 4-membered ring
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2.0 18 coh 12.011150 C 4 Sp3 carbon in acetals with hydrogen
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2.0 18 c3h 12.011150 C 4 Sp3 carbon in 3-membered ring with hydrogens
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2.0 18 c4h 12.011150 C 4 Sp3 carbon in 4-membered ring with hydrogens
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2.0 18 ci 12.011150 C 3 Sp2 aromatic carbon in charged imidazole ring (His+)
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1.0 1 n 14.006700 N 3 Sp2 nitrogen with 1 H, 2 heavy atoms (amide group)
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3.0 22 no 14.006700 N 3 Sp2 nitrogen in nitro group
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1.0 1 n2 14.006700 N 3 Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2))
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1.0 1 np 14.006700 N 2 Sp2 aromatic nitrogen (partial double bonds)
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1.0 1 n3 14.006700 N 3 Sp3 nitrogen with three substituents
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1.0 1 n4 14.006700 N 4 Sp3 nitrogen with four substituents
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1.0 1 n= 14.006700 N 2 Non aromatic end double bonded nitrogen
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2.0 19 n=1 14.006700 N 2 Non aromatic, next to end doubly bonded carbon
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2.0 19 n=2 14.006700 N 2 Non aromatic doubly bonded nitrogen
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1.0 1 nt 14.006700 N 1 Sp nitrogen involved in triple bond
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1.3 4 nz 14.006700 N 1 Sp nitrogen in N2
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1.0 1 n1 14.006700 N 3 Sp2 nitrogen in charged arginine
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1.0 1 ni 14.006700 N 3 Sp2 nitrogen in a charged imidazole ring (HIS+)
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1.0 1 n$ 14.006700 N 3 Nitrogen atom for automatic parameter assignment
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2.0 18 na 14.006700 N 3 Sp3 nitrogen in amines
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2.0 18 n3m 14.006700 N 3 Sp3 nitrogen in 3- membered ring
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2.0 18 n4m 14.006700 N 3 Sp3 nitrogen in 4- membered ring
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2.0 18 n3n 14.00670 N 3 Sp2 nitrogen in 3- membered ring
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2.0 18 n4n 14.00670 N 3 Sp2 nitrogen in 4- membered ring
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2.0 18 nb 14.006700 N 3 sp2 nitrogen in aromatic amines
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2.0 18 nn 14.006700 N 3 sp2 nitrogen in aromatic amines
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2.0 18 npc 14.006700 N 3 sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom
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2.0 18 nh 14.006700 N 3 sp2 nitrogen in 5-or 6- membered ring with hydrogen attached
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2.0 18 nho 14.006700 N 3 sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen
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2.0 18 nh+ 14.006700 N 3 protonated nitrogen in 6- membered ring with hydrogen attached
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2.0 18 n+ 14.006700 N 4 sp3 nitrogen in protonated amines
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2.0 18 nr 14.006700 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
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1.0 1 o' 15.999400 O 1 Oxygen in carbonyl (C=O) group
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1.0 1 o 15.999400 O 2 sp3 oxygen in ether or ester groups
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1.0 1 o- 15.999400 O 1 Oxygen in charged carboxylate (COO-) group
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1.0 1 oh 15.999400 O 2 Oxygen in hydroxyl (OH) group
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1.0 1 o* 15.999400 O 2 Oxygen in water molecule
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1.3 8 op 15.999400 O 2 Oxygen in aromatic rings. e.g. furan
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1.0 1 of 15.999400 O 2 Oxygen in
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1.0 1 o$ 15.999400 O 2 Oxygen atom for automatic parameter assignment
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2.0 18 oc 15.999400 O 2 sp3 oxygen in ether or acetals
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2.0 18 oe 15.999400 O 2 sp3 oxygen in ester
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2.0 18 o3e 15.999400 O 2 sp3 oxygen in three membered ring
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2.0 18 o4e 15.999400 O 2 sp3 oxygen in four membered ring
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1.0 1 s 32.064000 S 2 Sulfur in methionine (C-S-C) group
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1.0 1 s1 32.064000 S 2 Sulfur involved in S-S disulfide bond
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1.0 1 sh 32.064000 S 2 Sulfur in sulfhydryl (-SH) group
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1.3 6 sp 32.064000 S 2 Sulfur in thiophene
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1.3 7 s' 32.064000 S 2 Sulfur in thioketone (>C=S) group
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1.0 1 s$ 32.064000 S 2 Sulfur atom for automatic parameter assignment
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2.0 18 sc 32.064000 S 2 sp3 sulfur in methionines (C-S-C) group
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2.0 18 s3e 32.06400 S 2 Sulfur in three membered ring
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2.0 18 s4e 32.06400 S 2 Sulfur in four membered ring
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2.0 18 s- 32.064000 S 1 Sulfur bonded to something then bonded to another partial double O or S
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1.0 1 p 30.973800 P 4 General phosphorous atom
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1.0 1 p$ 30.973800 P 4 Phosphorous atom for automatic parameter assignment
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2.0 18 ca+ 40.079800 Ca 0 Calcium ion - Ca++, mass = mass of Ca - 2*electron mass.
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1.0 1 f 18.998400 F 1 Fluorine bonded to a carbon
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1.0 1 cl 35.453000 Cl 1 Chlorine bonded to a carbon
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1.0 1 br 79.909000 Br 1 Bromine bonded to a carbon
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1.3 4 i 126.9045 I 1 Covalently bound Iodine
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1.0 1 si 28.086000 Si 4 Silicon atom (General)
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1.0 1 nu 12.000000 H 0 NULL atom for relative free energy
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1.0 1 Cl 35.453000 Cl 1 Chloride ion Cl-
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1.0 1 Br 79.904000 Br 1 Bromide ion Br-
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1.0 1 Na 22.989800 Na 1 Sodium ion
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1.3 9 ar 39.948 Ar 0 Argon
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3.1 23 sz 28.086000 Si 1 Silicon atom in zeolites
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3.2 24 sy 28.086000 Si 1 Tetrahedral Silicon atom in Clays
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3.1 23 oz 15.999400 O 1 Oxygen atom in zeolites
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3.2 24 oy 15.999400 O 1 Oxygen atom in Clays
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3.1 23 az 26.981539 Al 1 Tetrahedral Aluminum atom in zeolites
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3.2 24 ay 26.981539 Al 1 Octahedral Aluminum atom in Clays
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3.2 34 ayt 26.981539 Al 1 Tetrahedral Aluminum atom to be used with oy
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3.1 23 pz 30.973800 P 1 Phosphorous atom in zeolites
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3.1 34 py 30.973800 P 1 Phosphorous atom to be used with oy
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3.1 23 ga 69.723000 Ga 1 Gallium atom in zeolites
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3.1 23 ge 72.610000 Ge 1 Germanium atom in zeolites
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3.1 23 tioc 47.880000 Ti 1 Titanium (Octahedral) in zeolites
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3.1 35 ti4c 47.880000 Ti 1 Titanium (Octahedral) to be used with oy
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3.1 23 titd 47.880000 Ti 1 Titanium (Tetrahedral) in zeolites
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3.1 23 li+ 6.941000 Li 1 Lithium ion in zeolites
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3.3 25 lic+ 6.941000 Li 1 Lithium ion to be used with oy in Clays
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3.4 30 lioh 6.941000 Li 1 Lithium ion in water to be used with o*
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3.1 23 na+ 22.989800 Na 1 Sodium ion in zeolites
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3.2 24 nac+ 22.989800 Na 1 Sodium ion in Clays
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3.4 30 naoh 22.989800 Na 1 Sodium ion in water to be used with o*
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3.1 23 k+ 39.098300 K 1 Potassium ion in zeolites
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3.4 30 koh 39.098300 K 1 Potassium ion in water to be used with o*
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3.1 23 rb+ 85.467800 Rb 1 Rubidium ion in zeolites
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3.1 23 cs+ 132.905430 Cs 1 Cesium ion in zeolites
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|
3.1 36 nh4+ 14.006740 N 1 United atom type for ammonium ion to be used with oy
|
|
3.1 23 mg2+ 24.305000 Mg 1 Magnesium ion in zeolites
|
|
3.2 24 mg2c 24.305000 Mg 1 Octahedral Magnesium ion in Clays
|
|
3.3 25 mn4c 54.938050 Mn 1 Manganese (IV) ion to be used with oy in Clays
|
|
3.3 25 mn3c 54.938050 Mn 1 Manganese (III) ion to be used with oy in Clays
|
|
3.3 25 co2c 58.933200 Co 1 Cobalt (II) ion to be used with oy in Clays
|
|
3.3 25 ni2c 58.690000 Ni 1 Nickel (II) ion to be used with oy in Clays
|
|
3.1 23 ca2+ 40.078000 Ca 1 Calcium ion in zeolites
|
|
3.1 35 ca2c 40.078000 Ca 1 Calcium ion to be used with oy in Clays
|
|
3.1 35 sr2c 87.620000 Sr 1 Strontium ion to be used with oy in Clays
|
|
3.1 23 ba2+ 137.327000 Ba 1 Barium ion in zeolites
|
|
3.1 23 cu2+ 63.546000 Cu 1 Copper(II) ion in zeolites
|
|
3.2 24 fe2c 55.847000 Fe 1 Octahedral Fe(II) ion in clays
|
|
3.1 26 f- 18.998403 F 1 Fluoride ion in zeolites
|
|
3.4 33 beoh 9.012182 Be 4 Beryllium (II) in water to be used with o*
|
|
3.4 30 foh 18.998400 F 1 Fluoride ion in water to be used with o*
|
|
3.1 23 cl- 35.452700 Cl 1 Chloride ion in zeolites
|
|
3.4 30 cloh 35.452700 Cl 1 Chloride ion in water to be used with o*
|
|
3.4 36 cly- 35.452700 Cl 1 Chloride ion to be used with oy in Clays
|
|
3.1 23 br- 79.904000 Br 1 Bromide ion in zeolites
|
|
3.1 23 i- 126.904470 I 1 Iodide ion in zeolites
|
|
3.1 23 so4 32.066000 S 1 Sulfur in sulphate ion to be used with oz
|
|
3.1 36 so4y 32.066000 S 1 Sulfur in sulphate ion to be used with oy in Clays
|
|
3.2 24 hocl 1.008000 H 1 Hydrogen in hydroxyl group in Clays
|
|
3.2 27 pd2+ 106.4200 Pd 4 Palladium(II)
|
|
3.2 34 vy 50.941500 V 4 Tetrahedral Vanadium to be used with oy
|
|
2.1 26 al 26.982000 Al 0 Aluminium metal
|
|
2.1 26 Na 22.990000 Na 0 Sodium metal
|
|
2.1 26 Pt 195.090000 Pt 0 Platinum metal
|
|
2.1 26 Pd 106.400000 Pd 0 Palladium metal
|
|
2.1 26 Au 196.967000 Au 0 Gold metal
|
|
2.1 26 Ag 107.868000 Ag 0 Silver metal
|
|
2.1 26 Sn 118.690000 Sn 0 Tin metal
|
|
2.1 26 K 39.102000 K 0 Potassium metal
|
|
2.1 26 Li 6.940000 Li 0 Lithium metal
|
|
2.1 26 Mo 95.940000 Mo 0 Molybdenum metal
|
|
2.1 26 Fe 55.847000 Fe 0 Iron metal
|
|
2.1 26 W 183.850000 W 0 Tungsten metal
|
|
2.1 26 Ni 58.710000 Ni 0 Nickel metal
|
|
2.1 26 Cr 51.996000 Cr 0 Chromium metal
|
|
2.1 26 Cu 63.546000 Cu 0 Copper metal
|
|
2.1 26 Pb 207.200000 Pb 0 Lead metal
|
|
|
|
|
|
|
|
#equivalence cvff
|
|
|
|
> Equivalence table for any variant of cvff
|
|
|
|
! Equivalences
|
|
! -----------------------------------------
|
|
!Ver Ref Type NonB Bond Angle Torsion OOP
|
|
!---- --- ---- ---- ---- ----- ------- ----
|
|
1.0 1 h h h h h h
|
|
1.0 1 d h h h h h
|
|
1.0 1 hp h h h h h
|
|
2.0 18 hc h h h h h
|
|
1.0 1 hs h hs hs hs hs
|
|
1.0 1 hn hn hn hn hn hn
|
|
1.0 1 ho hn ho ho ho ho
|
|
2.0 18 hi hn hn hn hn hn
|
|
2.0 18 h+ hn hn hn hn hn
|
|
1.0 1 h* h* h* h* h* h*
|
|
2.0 18 hw h* h* h* h* h*
|
|
2.0 18 dw h* h* h* h* h*
|
|
1.0 1 h$ h$ h$ h$ h$ h$
|
|
1.0 1 lp h lp h h h
|
|
1.0 1 c c c c c c
|
|
2.0 18 co c c c c c
|
|
2.0 18 c3m c c c c c
|
|
2.0 18 c4m c c c c c
|
|
2.0 18 coh cg c c c c
|
|
2.0 18 c3h cg c c c c
|
|
2.0 18 c4h cg c c c c
|
|
1.0 1 cg cg c c c c
|
|
1.0 1 ca cg c c c c
|
|
1.0 1 cn cg c c c c
|
|
1.0 1 c3 cg c c c c
|
|
1.0 1 c2 cg c c c c
|
|
1.0 1 c1 cg c c c c
|
|
1.0 1 c' c' c' c' c' c'
|
|
2.0 18 c" c' c' c' c' c'
|
|
2.0 21 c* c' c' c' c' c'
|
|
1.0 1 cp c' cp cp cp cp
|
|
1.0 1 c5 c' c5 c5 cp cp
|
|
1.3 6 cs c' cs cs cs cs
|
|
1.0 1 cr c' cr c' cr c'
|
|
2.0 18 c+ c' cr c' cr c'
|
|
1.0 1 c- c' c' c' c' c'
|
|
1.0 1 c= c' c= c= c= c=
|
|
2.0 19 c=1 c' c=1 c= c=1 c=
|
|
2.0 19 c=2 c' c=2 c= c=2 c=
|
|
1.0 1 ct c' ct ct ct ct
|
|
1.0 1 ci c' ci c5 cp cp
|
|
1.0 1 c$ c$ c$ c$ c$ c$
|
|
1.0 1 n n n n n n
|
|
3.0 22 no n no no no no
|
|
2.0 18 n3n n n n n n
|
|
2.0 18 n4n n n n n n
|
|
1.0 1 n2 n n2 n n2 n2
|
|
1.0 1 n3 n n3 n3 n3 n3
|
|
2.0 18 na n n3 n3 n3 n3
|
|
2.0 18 n3m n n3 n3 n3 n3
|
|
2.0 18 n4m n n3 n3 n3 n3
|
|
1.0 1 n4 n n4 n3 n3 n3
|
|
2.0 18 n+ n n4 n3 n3 n3
|
|
2.0 18 nn n n3 n3 n3 n3
|
|
2.0 18 nb n n3 n3 n3 n3
|
|
1.0 1 np n np np np np
|
|
1.0 1 n= n n= np np np
|
|
2.0 19 n=1 n n=1 np np np
|
|
2.0 19 n=2 n n=2 np np np
|
|
1.0 1 nt n nt nt nt nt
|
|
1.3 4 nz n nz nz nz nz
|
|
1.0 1 n1 n n1 n n n
|
|
1.0 1 ni n ni np np np
|
|
2.0 18 nh n np np np np
|
|
2.0 18 npc n np np np np
|
|
2.0 18 nho n np np np np
|
|
2.0 18 nh+ n nh+ np np np
|
|
2.0 18 nr n n2 n2 n2 n2
|
|
1.0 1 n$ n$ n$ n$ n$ n$
|
|
1.0 1 o' o' o' o' o' o'
|
|
1.0 1 o o' o o o o'
|
|
1.0 1 o- o' o- o- o' o'
|
|
1.0 1 oh o' oh o o o'
|
|
1.0 1 o* o* o* o* o* o*
|
|
1.3 8 op o' op op op op
|
|
1.0 1 of o' oh o of o'
|
|
1.0 1 o$ o$ o$ o$ o$ o$
|
|
2.0 18 oc o' o o o o'
|
|
2.0 18 oe o' o o o o'
|
|
2.0 18 o3e o' o o o o'
|
|
2.0 18 o4e o' o o o o'
|
|
1.0 1 s s s s s s
|
|
1.0 1 s1 s s s s s
|
|
1.0 1 sh s sh sh sh sh
|
|
1.3 7 s' s' s' s' s' s'
|
|
1.3 6 sp s' sp sp sp sp
|
|
1.0 1 s$ s$ s$ s$ s$ s$
|
|
2.0 18 sc s s s s s
|
|
2.0 18 s3e s s s s s
|
|
2.0 18 s4e s s s s s
|
|
1.0 1 p p p p p p
|
|
1.0 1 p$ p$ p$ p$ p$ p$
|
|
1.0 1 ca+ ca+ ca+ ca+ ca+ ca+
|
|
1.0 1 f f f f f f
|
|
1.3 4 i i i i i i
|
|
1.0 1 cl cl cl cl cl cl
|
|
1.0 1 br br br br br br
|
|
1.0 1 si si si si si si
|
|
1.0 1 nu nu nu nu nu nu
|
|
1.0 1 Cl Cl Cl Cl Cl Cl
|
|
1.0 1 Br Br Br Br Br Br
|
|
1.0 1 Na Na Na Na Na Na
|
|
1.3 9 ar ar ar ar ar ar
|
|
3.1 23 sz sz sz sz sz sz
|
|
3.2 24 sy sy sy sy sy sy
|
|
3.1 23 oz oz oz oz oz oz
|
|
3.2 24 oy oy oy oy oy oy
|
|
3.1 23 az az az az az az
|
|
3.2 24 ay ay ay ay ay ay
|
|
3.1 23 pz pz pz pz pz pz
|
|
3.1 23 ga ga ga ga ga ga
|
|
3.1 23 ge ge ge ge ge ge
|
|
3.1 23 tioc tioc tioc tioc tioc tioc
|
|
3.1 23 titd titd titd titd titd titd
|
|
3.1 23 li+ li+ li+ li+ li+ li+
|
|
3.1 23 na+ na+ na+ na+ na+ na+
|
|
3.2 24 nac+ nac+ nac+ nac+ nac+ nac+
|
|
3.1 23 k+ k+ k+ k+ k+ k+
|
|
3.1 23 rb+ rb+ rb+ rb+ rb+ rb+
|
|
3.1 23 cs+ cs+ cs+ cs+ cs+ cs+
|
|
3.1 23 mg2+ mg2+ mg2+ mg2+ mg2+ mg2+
|
|
3.2 24 mg2c mg2c mg2c mg2c mg2c mg2c
|
|
3.3 25 mn4c mn4c mn4c mn4c mn4c mn4c
|
|
3.3 25 mn3c mn3c mn3c mn3c mn3c mn3c
|
|
3.3 25 co2c co2c co2c co2c co2c co2c
|
|
3.3 25 ni2c ni2c ni2c ni2c ni2c ni2c
|
|
3.3 25 lic+ lic+ lic+ lic+ lic+ lic+
|
|
3.1 23 ca2+ ca2+ ca2+ ca2+ ca2+ ca2+
|
|
3.1 23 ba2+ ba2+ ba2+ ba2+ ba2+ ba2+
|
|
3.1 23 cu2+ cu2+ cu2+ cu2+ cu2+ cu2+
|
|
3.2 24 fe2c fe2c fe2c fe2c fe2c fe2c
|
|
3.1 26 f- f- f- f- f- f-
|
|
3.1 23 cl- cl- cl- cl- cl- cl-
|
|
3.1 23 br- br- br- br- br- br-
|
|
3.1 23 i- i- i- i- i- i-
|
|
3.1 23 so4 so4 so4 so4 so4 so4
|
|
3.1 34 ayt ayt ayt ayt ayt ayt
|
|
3.1 34 py py py py py py
|
|
3.1 34 vy vy vy vy vy vy
|
|
3.1 35 ti4c ti4c ti4c ti4c ti4c ti4c
|
|
3.1 35 ca2c ca2c ca2c ca2c ca2c ca2c
|
|
3.1 36 cly- cly- cly- cly- cly- cly-
|
|
3.1 36 nh4+ nh4+ nh4+ nh4+ nh4+ nh4+
|
|
3.1 36 so4y so4y so4y so4y so4y so4y
|
|
3.1 35 sr2c sr2c sr2c sr2c sr2c sr2c
|
|
3.2 24 hocl hocl hocl hocl hocl hocl
|
|
3.2 27 pd2+ pd2+ pd2+ pd2+ pd2+ pd2+
|
|
3.4 30 lioh lioh lioh lioh lioh lioh
|
|
3.4 30 naoh naoh naoh naoh naoh naoh
|
|
3.4 30 koh koh koh koh koh koh
|
|
3.4 30 foh foh foh foh foh foh
|
|
3.4 30 cloh cloh cloh cloh cloh cloh
|
|
3.4 33 beoh beoh beoh beoh beoh beoh
|
|
2.1 26 al si al si si si
|
|
2.1 26 Pt Pt Br c c c
|
|
2.1 26 Pd Pd Br c c c
|
|
2.1 26 Au Au Br c c c
|
|
2.1 26 Ag Ag Br c c c
|
|
2.1 26 Sn Na Br c c c
|
|
2.1 26 K Pb Br c c c
|
|
2.1 26 Li Li Br c c c
|
|
2.1 26 Mo Mo Br c c c
|
|
2.1 26 Fe Fe Br c c c
|
|
2.1 26 W W Br c c c
|
|
2.1 26 Ni Ni Br c c c
|
|
2.1 26 Cr Cr Br c c c
|
|
2.1 26 Cu Cu Br c c c
|
|
2.1 26 Pb Pb Br c c c
|
|
|
|
|
|
|
|
#auto_equivalence cvff_auto
|
|
|
|
! Equivalences
|
|
! -----------------------------------------
|
|
!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP
|
|
! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom
|
|
!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- -----------
|
|
2.0 18 h h h h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 d h h h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 hc h h h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 hp h h h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 hs h hs h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 hn hn hn h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 hi hn hn h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 h+ hn hn h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 ho hn ho h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 h* h* h* h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 hw h* h* h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 dw h* h* h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 lp h lp h_ h_ h_ h_ h_ h_ h_
|
|
2.0 18 c c c c_ c_ c_ c_ c_ c_ c_
|
|
2.0 18 co c c c_ c_ c_ c_ c_ c_ c_
|
|
2.0 18 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_
|
|
2.0 18 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_
|
|
2.0 18 coh cg c c_ c_ c_ c_ c_ c_ c_
|
|
2.0 18 c3h cg c c3m_ c3m_ c3m_ c_ c_ c_ c_
|
|
2.0 18 c4h cg c c4m_ c4m_ c4m_ c_ c_ c_ c_
|
|
2.0 18 cg cg c c_ c_ c_ c_ c_ c_ c_
|
|
2.0 18 ca cg c c_ c_ c_ c_ c_ c_ c_
|
|
2.0 18 cn cg c c_ c_ c_ c_ c_ c_ c_
|
|
2.0 18 c3 cg c c_ c_ c_ c_ c_ c_ c_
|
|
2.0 18 c2 cg c c_ c_ c_ c_ c_ c_ c_
|
|
2.0 18 c1 cg c c_ c_ c_ c_ c_ c_ c_
|
|
2.0 18 ci c' ci ci_ c_ cp_ c_ cp_ c_ cp_
|
|
2.0 21 c* c' c' c'_ c_ c'_ c_ c'_ c_ c'_
|
|
2.0 18 c" c' c' c'_ c_ c'_ c_ c'_ c_ c'_
|
|
2.0 18 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_
|
|
2.0 18 cp c' cp cp_ c_ cp_ c_ cp_ c_ cp_
|
|
2.0 18 c5 c' c5 cp_ c_ cp_ c_ cp_ c_ cp_
|
|
2.0 18 cs c' cs cp_ c_ cp_ c_ cp_ c_ cp_
|
|
2.0 18 cr c' cr cr_ c_ c'_ c_ c=_3 c_ c'_
|
|
2.0 18 c+ c' cr cr_ c_ c'_ c_ c+_ c_ c'_
|
|
2.0 18 c- c' c' c'_ c_ c'_ c_ c'_ c_ c'_
|
|
2.0 18 c= c' c= c=_3 c_ c=_ c_ c=_3 c_ c=_
|
|
2.0 19 c=1 c' c= c=_1 c_ c=_ c_ c=_1 c_ c=_
|
|
2.0 19 c=2 c' c= c=_2 c_ c=_ c_ c=_2 c_ c=_
|
|
2.0 18 ct c' ct ct_ c_ ct_ c_ ct_ c_ ct_
|
|
2.0 18 na n n3 na_ n_ na_ n_ na_ n_ na_
|
|
2.0 18 n3 n n3 na_ n_ na_ n_ na_ n_ na_
|
|
2.0 18 n3m n n3 n3m_ n3m_ n3m_ n_ na_ n_ na_
|
|
2.0 18 n4m n n3 n4m_ n4m_ n4m_ n_ na_ n_ na_
|
|
2.0 18 np n np np_ n_ np_ n_ np_ n_ np_
|
|
2.0 18 npc n np np_ n_ np_ n_ np_ n_ np_
|
|
2.0 18 nh n np np_ n_ np_ n_ np_ n_ np_
|
|
2.0 18 nho n np np_ n_ np_ n_ np_ n_ np_
|
|
2.0 18 nh+ n nh+ np_ n_ np_ n_ np_ n_ np_
|
|
2.0 18 ni n ni ni_ n_ np_ n_ np_ n_ np_
|
|
2.0 18 nn n n3 na_ n_ n_ n_ n_ n_ n_
|
|
2.0 18 nb n n3 np_ n_ n_ n_ n_ n_ n_
|
|
2.0 18 n+ n n4 n+_ n_ na_ n_ na_ n_ na_
|
|
2.0 18 n4 n n4 n+_ n_ na_ n_ na_ n_ na_
|
|
2.0 18 n n n n_ n_ n_ n_ n_ n_ n_
|
|
3.0 22 no n n n_ n_ n_ n_ n_ n_ n_
|
|
2.0 18 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_
|
|
2.0 18 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_
|
|
2.0 18 nr n n2 n_ n_ n_ n_ n_ n_ n_
|
|
2.0 18 n2 n n2 n_ n_ n_ n_ n_ n_ n_
|
|
2.0 18 n1 n n1 n_ n_ n_ n_ n_ n_ n_
|
|
2.0 18 n= n n= n=_3 n_ n_ n_ n=_3 n_ n=_
|
|
2.0 19 n=1 n n= n=_1 n_ n_ n_ n=_1 n_ n=_
|
|
2.0 19 n=2 n n= n=_2 n_ n_ n_ n=_2 n_ n=_
|
|
2.0 18 nt n nt nt_ n_ nt_ n_ nt_ n_ nt_
|
|
2.0 18 nz n nz nz_ n_ nz_ n_ nz_ n_ nz_
|
|
2.0 18 o o' o o_ o_ o_ o_ o_ o_ o_
|
|
2.0 18 o* o* o* o_ o_ o*_ o_ o_ o_ o_
|
|
2.0 18 oh o' oh o_ o_ o_ o_ o_ o_ o_
|
|
2.0 18 oc o' o o_ o_ o_ o_ o_ o_ o_
|
|
2.0 18 oe o' o o_ o_ o_ o_ o_ o_ o_
|
|
2.0 18 o3e o' o o3e_ o3e_ o3e_ o_ o_ o_ o_
|
|
2.0 18 o4e o' o o4e_ o4e_ o4e_ o_ o_ o_ o_
|
|
2.0 18 op o' op op_ o_ op_ o_ o_ o_ op_
|
|
2.0 18 o' o' o' o'_ o'_ o_ o_ o_ o_ o_
|
|
2.0 18 of o' oh o_ o_ o_ o_ o_ o_ o_
|
|
2.0 18 o- o' o- o-_ o'_ o_ o_ o_ o_ o_
|
|
2.0 18 s s s s_ s_ s_ s_ s_ s_ s_
|
|
2.0 18 s' s' s' s'_ s'_ s_ s_ s_ s_ s_
|
|
2.0 18 s- s' s- s-_ s'_ s_ s_ s_ s_ s_
|
|
2.0 18 sc s s s_ s_ s_ s_ s_ s_ s_
|
|
2.0 18 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_
|
|
2.0 18 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_
|
|
2.0 18 s1 s s s_ s_ s_ s_ s_ s_ s_
|
|
2.0 18 sh s sh s_ s_ s_ s_ s_ s_ s_
|
|
2.0 18 sp s' sp sp_ s_ sp_ s_ sp_ s_ sp_
|
|
2.0 18 p p p p_ p_ p_ p_ p_ p_ p_
|
|
2.0 18 ca+ ca+ ca+ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_
|
|
2.0 18 f f f f_ f_ f_ f_ f_ f_ f_
|
|
2.0 18 i i i i_ f_ i_ i_ i_ i_ i_
|
|
2.0 18 cl cl cl cl_ f_ cl_ c_ cl_ cl_ cl_
|
|
2.0 18 br br br br_ f_ br_ br_ br_ br_ br_
|
|
2.0 18 si si si si_ si_ si_ si_ si_ si_ si_
|
|
2.0 18 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_
|
|
2.0 18 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_
|
|
2.0 18 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_
|
|
2.0 18 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_
|
|
2.0 18 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_
|
|
3.1 23 sz sz sz sz_ sz_ sz_ sz_ sz_ sz_ sz_
|
|
3.2 24 sy sy sy sy_ sy_ sy_ sy_ sy_ sy_ sy_
|
|
3.2 34 py py py py_ py_ py_ py_ py_ py_ py_
|
|
3.2 34 vy vy vy vy_ vy_ vy_ vy_ vy_ vy_ vy_
|
|
3.2 35 ti4c ti4c ti4c ti4c_ ti4c_ ti4c_ ti4c_ ti4c_ ti4c_ ti4c_
|
|
3.2 35 ca2c ca2c ca2c ca2c_ ca2c_ ca2c_ ca2c_ ca2c_ ca2c_ ca2c_
|
|
3.2 36 cly- cly- cly- cly-_ cly-_ cly-_ cly-_ cly-_ cly-_ cly-_
|
|
3.2 36 so4y so4y so4y so4y_ so4y_ so4y_ so4y_ so4y_ so4y_ so4y_
|
|
3.2 36 nh4+ nh4+ nh4+ nh4+_ nh4+_ nh4+_ nh4+_ nh4+_ nh4+_ nh4+_
|
|
3.2 35 sr2c sr2c sr2c sr2c_ sr2c_ sr2c_ sr2c_ sr2c_ sr2c_ sr2c_
|
|
3.2 34 ayt ayt ayt ayt_ ayt_ ayt_ ayt_ ayt_ ayt_ ayt_
|
|
3.1 23 oz oz oz oz_ oz_ oz_ oz_ oz_ oz_ oz_
|
|
3.2 24 oy oy oy oy_ oy_ oy_ oy_ oy_ oy_ oy_
|
|
3.1 23 az az az az_ az_ az_ az_ az_ az_ az_
|
|
3.2 24 ay ay ay ay_ ay_ ay_ ay_ ay_ ay_ ay_
|
|
3.1 23 pz pz pz pz_ pz_ pz_ pz_ pz_ pz_ pz_
|
|
3.1 23 ga ga ga ga_ ga_ ga_ ga_ ga_ ga_ ga_
|
|
3.1 23 ge ge ge ge_ ge_ ge_ ge_ ge_ ge_ ge_
|
|
3.1 23 tioc tioc tioc tioc_ tioc_ tioc_ tioc_ tioc_ tioc_ tioc_
|
|
3.1 23 titd titd titd titd_ titd_ titd_ titd_ titd_ titd_ titd_
|
|
3.1 23 li+ li+ li+ li+_ li+_ li+_ li+_ li+_ li+_ li+_
|
|
3.1 23 na+ na+ na+ na+_ na+_ na+_ na+_ na+_ na+_ na+_
|
|
3.2 24 nac+ nac+ nac+ nac+_ nac+_ nac+_ nac+_ nac+_ nac+_ nac+_
|
|
3.1 23 k+ k+ k+ k+_ k+_ k+_ k+_ k+_ k+_ k+_
|
|
3.1 23 rb+ rb+ rb+ rb+_ rb+_ rb+_ rb+_ rb+_ rb+_ rb+_
|
|
3.1 23 cs+ cs+ cs+ cs+_ cs+_ cs+_ cs+_ cs+_ cs+_ cs+_
|
|
3.1 23 mg2+ mg2+ mg2+ mg2+_ mg2+_ mg2+_ mg2+_ mg2+_ mg2+_ mg2+_
|
|
3.2 24 mg2c mg2c mg2c mg2c_ mg2c_ mg2c_ mg2c_ mg2c_ mg2c_ mg2c_
|
|
3.3 25 mn4c mn4c mn4c mn4c_ mn4c_ mn4c_ mn4c_ mn4c_ mn4c_ mn4c_
|
|
3.3 25 mn3c mn3c mn3c mn3c_ mn3c_ mn3c_ mn3c_ mn3c_ mn3c_ mn3c_
|
|
3.3 25 co2c co2c co2c co2c_ co2c_ co2c_ co2c_ co2c_ co2c_ co2c_
|
|
3.3 25 ni2c ni2c ni2c ni2c_ ni2c_ ni2c_ ni2c_ ni2c_ ni2c_ ni2c_
|
|
3.3 25 lic+ lic+ lic+ lic+_ lic+_ lic+_ lic+_ lic+_ lic+_ lic+_
|
|
3.1 23 ca2+ ca2+ ca2+ ca2+_ ca2+_ ca2+_ ca2+_ ca2+_ ca2+_ ca2+_
|
|
3.1 23 ba2+ ba2+ ba2+ ba2+_ ba2+_ ba2+_ ba2+_ ba2+_ ba2+_ ba2+_
|
|
3.1 23 cu2+ cu2+ cu2+ cu2+_ cu2+_ cu2+_ cu2+_ cu2+_ cu2+_ cu2+_
|
|
3.2 24 fe2c fe2c fe2c fe2c_ fe2c_ fe2c_ fe2c_ fe2c_ fe2c_ fe2c_
|
|
3.1 26 f- f- f- f-_ f-_ f-_ f-_ f-_ f-_ f-_
|
|
3.1 23 cl- cl- cl- cl-_ cl-_ cl-_ cl-_ cl-_ cl-_ cl-_
|
|
3.1 23 br- br- br- br-_ br-_ br-_ br-_ br-_ br-_ br-_
|
|
3.1 23 i- i- i- i-_ i-_ i-_ i-_ i-_ i-_ i-_
|
|
3.1 23 so4 so4 so4 so4_ so4_ so4_ so4_ so4_ so4_ so4_
|
|
3.2 24 hocl hocl hocl hocl_ hocl_ hocl_ hocl_ hocl_ hocl_ hocl_
|
|
3.2 27 pd2+ pd2+ pd2+ pd2+_ pd2+_ pd2+_ pd2+_ pd2+_ pd2+_ pd2+_
|
|
3.4 30 lioh lioh lioh lioh_ lioh_ lioh_ lioh_ lioh_ lioh_ lioh_
|
|
3.4 30 naoh naoh naoh naoh_ naoh_ naoh_ naoh_ naoh_ naoh_ naoh_
|
|
3.4 30 koh koh koh koh_ koh_ koh_ koh_ koh_ koh_ koh_
|
|
3.4 30 foh foh foh foh_ foh_ foh_ foh_ foh_ foh_ foh_
|
|
3.4 30 cloh cloh cloh cloh_ cloh_ cloh_ cloh_ cloh_ cloh_ cloh_
|
|
3.4 33 beoh beoh beoh beoh_ beoh_ beoh_ beoh_ beoh_ beoh_ beoh_
|
|
2.1 26 al si si al_ si_ si_ si_ si_ si_ si_
|
|
2.1 27 Pb Pb Pb c_ c_ c_ c_ c_ c_ c_
|
|
2.1 27 Pt Pt Pt c_ c_ c_ c_ c_ c_ c_
|
|
2.1 27 Pd Pd Pd c_ c_ c_ c_ c_ c_ c_
|
|
2.1 27 Au Au Au c_ c_ c_ c_ c_ c_ c_
|
|
2.1 27 Ag Ag Ag c_ c_ c_ c_ c_ c_ c_
|
|
2.1 27 Sn Sn Sn c_ c_ c_ c_ c_ c_ c_
|
|
2.1 27 Li Li Li c_ c_ c_ c_ c_ c_ c_
|
|
2.1 27 Mo Mo Mo c_ c_ c_ c_ c_ c_ c_
|
|
2.1 27 Fe Fe Fe c_ c_ c_ c_ c_ c_ c_
|
|
2.1 27 W W W c_ c_ c_ c_ c_ c_ c_
|
|
2.1 27 Ni Ni Ni c_ c_ c_ c_ c_ c_ c_
|
|
2.1 27 Cr Cr Cr c_ c_ c_ c_ c_ c_ c_
|
|
2.1 27 Cu Cu Cu c_ c_ c_ c_ c_ c_ c_
|
|
|
|
|
|
|
|
|
|
#hbond_definition cvff
|
|
|
|
1.0 1 distance 2.5000
|
|
1.0 1 angle 90.0000
|
|
1.0 1 donors hn h*
|
|
1.0 1 acceptors o' o o*
|
|
|
|
#morse_bond cvff
|
|
|
|
> E = D * (1 - exp(-ALPHA*(R - R0)))^2
|
|
|
|
!Ver Ref I J R0 D ALPHA
|
|
!---- --- ---- ---- ------- -------- -------
|
|
3.0 22 no o- 1.2178 140.2486 2.0000
|
|
3.0 22 no cp 1.4720 87.8132 2.0000
|
|
3.0 22 c' cp 1.4720 87.8132 2.0000
|
|
1.0 1 c o 1.4250 68.3000 2.0000
|
|
1.0 1 c h 1.1050 108.6000 1.7710
|
|
1.0 1 c c 1.5260 88.0000 1.9150
|
|
1.0 1 c c' 1.5200 76.0000 1.9300
|
|
1.0 1 c' o' 1.2300 145.0000 2.0600
|
|
1.0 1 n hn 1.0260 93.0000 2.2800
|
|
1.0 1 n lp 1.0260 93.0000 2.2800
|
|
1.0 1 n c' 1.3200 97.0000 2.0000
|
|
1.0 1 n cr 1.3200 97.0000 2.0000
|
|
1.0 1 c n 1.4600 72.0000 2.2900
|
|
1.0 1 n1 cr 1.3200 97.0000 2.0000
|
|
1.0 1 n1 hn 1.0260 93.0000 2.2800
|
|
1.0 1 n1 lp 1.0260 93.0000 2.2800
|
|
1.0 1 c n1 1.4600 72.0000 2.2900
|
|
1.0 1 oh ho 0.9600 104.0000 2.2800
|
|
1.0 1 oh lp 0.9600 104.0000 2.2800
|
|
1.0 1 oh c 1.4200 96.0000 2.0000
|
|
1.0 1 o ho 0.9600 95.0000 2.2800
|
|
1.0 1 o lp 0.9600 95.0000 2.2800
|
|
1.0 1 c' h 1.1050 108.6000 1.7710
|
|
1.0 1 c' o 1.3700 100.0000 2.0000
|
|
1.0 1 c' oh 1.3700 100.0000 2.0000
|
|
1.0 1 c' o- 1.2500 135.0000 2.0000
|
|
1.0 1 cp h 1.0800 116.0000 1.7700
|
|
1.0 1 cp cp 1.3400 120.0000 2.0000
|
|
1.0 1 cp c 1.5100 76.0000 1.9300
|
|
1.0 1 cp oh 1.3700 96.0000 2.0000
|
|
1.0 1 sh hs 1.3300 87.5000 1.7700
|
|
1.0 1 sh lp 1.3300 87.5000 1.7700
|
|
1.0 1 c sh 1.8200 57.0000 2.0000
|
|
1.0 1 c s 1.8000 57.0000 2.0000
|
|
1.0 1 c s1 1.8000 57.0000 2.0000
|
|
1.0 1 s s 2.0000 45.0000 2.0000
|
|
1.0 1 s1 s1 2.0000 45.0000 2.0000
|
|
1.0 1 n2 hn 1.0260 88.0000 2.2800
|
|
1.0 1 n2 lp 1.0260 88.0000 2.2800
|
|
1.0 1 c n2 1.4700 68.0000 2.2900
|
|
1.0 1 n2 c' 1.3200 97.0000 2.0000
|
|
1.0 1 n2 cr 1.3200 97.0000 2.0000
|
|
1.0 1 n2 cp 1.3200 97.0000 2.0000
|
|
1.0 1 n3 hn 1.0260 88.0000 2.2800
|
|
1.0 1 n3 lp 1.0260 88.0000 2.2800
|
|
1.0 1 c n3 1.4700 68.0000 2.2900
|
|
1.0 1 n4 hn 1.0260 88.0000 2.2800
|
|
1.0 1 n4 lp 1.0260 88.0000 2.2800
|
|
1.0 1 c n4 1.4700 68.0000 2.2900
|
|
1.0 1 cp np 1.2600 140.0000 2.0000
|
|
1.0 1 np hn 1.0260 93.0000 2.2800
|
|
1.0 1 np lp 1.0260 93.0000 2.2800
|
|
1.0 1 cp c5 1.3400 70.0000 2.0000
|
|
1.0 1 c5 h 1.0800 116.0000 1.7700
|
|
1.0 1 c5 c5 1.3900 70.0000 2.0000
|
|
1.0 1 c5 c 1.5100 76.0000 1.9300
|
|
1.0 1 c5 np 1.3800 80.0000 2.0000
|
|
1.2 3 c5 o 1.3700 105.0000 2.0000
|
|
1.3 8 c5 op 1.3700 105.0000 2.0000
|
|
1.2 3 c5 s 1.7300 57.0000 2.0000
|
|
1.3 6 cs h 1.0800 121.0000 1.7700
|
|
1.3 6 cs c5 1.3630 100.0000 2.0000
|
|
1.3 6 sp cs 1.7106 80.0000 2.0000
|
|
1.0 1 ci h 1.0800 116.0000 1.7700
|
|
1.0 1 ci ci 1.3900 70.0000 2.0000
|
|
1.0 1 ci c 1.5100 76.0000 1.9300
|
|
1.0 1 ci ni 1.3800 80.0000 2.0000
|
|
1.0 1 ni hn 1.0260 93.0000 2.2800
|
|
1.0 1 ni lp 1.0260 93.0000 2.2800
|
|
1.0 1 cp n 1.4200 70.0000 2.0000
|
|
1.0 1 o* h* 0.9600 104.0000 2.2800
|
|
3.4 33 o* beoh 1.5000 5.7319 1.0000
|
|
1.0 1 o* lp 0.9600 104.0000 2.2800
|
|
1.0 1 p oh 1.5700 75.0000 2.0000
|
|
1.0 1 p o' 1.5300 140.0000 2.0000
|
|
1.0 1 p o 1.6100 61.3000 2.0000
|
|
1.0 1 p o- 1.5300 120.0000 2.0000
|
|
1.0 1 p h 1.5000 56.0000 2.0000
|
|
1.0 1 p lp 1.5000 56.0000 2.0000
|
|
1.0 1 np c 1.4750 84.2000 2.0000
|
|
1.0 1 n= c 1.4750 84.2000 2.0000
|
|
2.0 19 n=1 c 1.4750 84.2000 2.0000
|
|
2.0 19 n=2 c 1.4750 84.2000 2.0000
|
|
1.0 1 c= n= 1.2600 140.0000 2.0000
|
|
2.0 19 c= n=1 1.2600 140.0000 2.0000
|
|
2.0 19 c=1 n= 1.2600 140.0000 2.0000
|
|
1.0 1 cr n= 1.2600 140.0000 2.0000
|
|
2.0 19 cr n=1 1.2600 140.0000 2.0000
|
|
2.0 19 cr n=2 1.2600 140.0000 2.0000
|
|
1.0 1 c= c' 1.5000 80.7000 2.0000
|
|
2.0 19 c=1 c' 1.5000 80.7000 2.0000
|
|
2.0 19 c=2 c' 1.5000 80.7000 2.0000
|
|
1.0 1 c= c 1.5000 80.7000 2.0000
|
|
2.0 19 c=1 c 1.5000 80.7000 2.0000
|
|
2.0 19 c=2 c 1.5000 80.7000 2.0000
|
|
1.0 1 c= c= 1.3300 163.8000 2.0000
|
|
2.0 19 c= c=1 1.3300 163.8000 2.0000
|
|
1.0 1 c= h 1.0900 90.4000 2.0000
|
|
2.0 19 c=1 h 1.0900 90.4000 2.0000
|
|
2.0 19 c=2 h 1.0900 90.4000 2.0000
|
|
1.0 1 f c 1.3630 124.0000 2.0000
|
|
1.0 1 f lp 1.3630 124.0000 2.0000
|
|
1.0 1 cl c 1.7610 78.5000 2.0000
|
|
1.0 1 cl lp 1.7610 78.5000 2.0000
|
|
1.0 1 br c 1.9200 55.9000 2.0000
|
|
1.0 1 br lp 1.9200 55.9000 2.0000
|
|
1.0 1 f cp 1.3630 124.0000 2.0000
|
|
1.0 1 cl cp 1.7610 78.5000 2.0000
|
|
1.0 1 br cp 1.9200 55.9000 2.0000
|
|
1.0 1 si c 1.8090 59.5000 2.0000
|
|
1.0 1 si h 1.3820 55.6000 2.0000
|
|
1.0 1 si o 1.6650 98.2000 2.0000
|
|
1.3 4 h h 0.74611 104.207 1.9561
|
|
1.3 4 d d 0.74164 106.010 1.9382
|
|
1.3 4 f f 1.417 37.5 2.6284
|
|
1.3 4 cl cl 1.988 58.066 2.0183
|
|
1.3 4 br br 2.290 46.336 1.9469
|
|
1.3 4 i i 2.662 36.46 1.8383
|
|
1.3 4 o o 1.208 118.86 2.6484
|
|
1.3 4 nz nz 1.09758 226.8 2.6829
|
|
1.3 5 nt nt 1.09758 226.8 2.6829
|
|
1.3 7 c' s' 1.6110 169.3000 1.7361
|
|
|
|
#quadratic_bond cvff
|
|
|
|
> E = K2 * (R - R0)^2
|
|
|
|
!Ver Ref I J R0 K2
|
|
!---- --- ---- ---- ------- --------
|
|
3.1 23 mg2+ cl- 1.6200 000.0000
|
|
3.1 23 sz oz 1.6200 000.0000
|
|
3.2 24 sy oy 1.6200 000.0000
|
|
3.2 34 py oy 1.6200 000.0000
|
|
3.2 34 vy oy 1.6200 000.0000
|
|
3.2 35 ti4c oy 1.6200 000.0000
|
|
3.2 35 ca2c oy 1.6200 000.0000
|
|
3.2 36 cly- oy 1.6200 000.0000
|
|
3.2 36 nh4+ oy 1.6200 000.0000
|
|
3.2 36 so4y oy 1.6200 000.0000
|
|
3.2 35 sr2c oy 1.6200 000.0000
|
|
3.2 34 ayt oy 1.6200 000.0000
|
|
3.1 23 az oz 1.6200 000.0000
|
|
3.2 24 ay oy 1.6200 000.0000
|
|
3.1 23 pz oz 1.6200 000.0000
|
|
3.1 23 ga oz 1.6200 000.0000
|
|
3.1 23 ge oz 1.6200 000.0000
|
|
3.1 23 tioc oz 1.6200 000.0000
|
|
3.1 23 titd oz 1.6200 000.0000
|
|
3.1 23 li+ oz 1.6200 000.0000
|
|
3.1 23 na+ oz 1.6200 000.0000
|
|
3.2 24 nac+ oy 1.6200 000.0000
|
|
3.1 23 k+ oz 1.6200 000.0000
|
|
3.1 23 rb+ oz 1.6200 000.0000
|
|
3.1 23 cs+ oz 1.6200 000.0000
|
|
3.1 23 mg2+ oz 1.6200 000.0000
|
|
3.2 24 mg2c oy 1.6200 000.0000
|
|
3.3 25 mn4c oy 1.6200 000.0000
|
|
3.3 25 mn3c oy 1.6200 000.0000
|
|
3.3 25 co2c oy 1.6200 000.0000
|
|
3.3 25 ni2c oy 1.6200 000.0000
|
|
3.3 25 lic+ oy 1.6200 000.0000
|
|
3.1 23 ca2+ oz 1.6200 000.0000
|
|
3.1 23 ba2+ oz 1.6200 000.0000
|
|
3.1 23 cu2+ oz 1.6200 000.0000
|
|
3.2 24 fe2c oy 1.6200 000.0000
|
|
3.1 26 f- oz 1.6200 000.0000
|
|
3.1 23 cl- oz 1.6200 000.0000
|
|
3.1 23 br- oz 1.6200 000.0000
|
|
3.1 23 i- oz 1.6200 000.0000
|
|
3.1 23 so4 oz 1.6200 000.0000
|
|
3.2 24 hocl oy 1.6200 000.0000
|
|
3.2 27 pd2+ oy 1.6200 000.0000
|
|
3.4 30 lioh o* 1.6200 000.0000
|
|
3.4 30 naoh o* 1.6200 000.0000
|
|
3.4 30 koh o* 1.6200 000.0000
|
|
3.4 30 foh o* 1.6200 000.0000
|
|
3.4 30 cloh o* 1.6200 000.0000
|
|
3.4 33 beoh o* 1.6200 000.0000
|
|
3.0 22 no o- 1.2178 560.9942
|
|
3.0 22 no cp 1.4720 351.2527
|
|
3.0 22 c' cp 1.4720 351.2527
|
|
1.0 1 c o 1.4250 273.2000
|
|
1.0 1 c h 1.1050 340.6175
|
|
1.0 1 c c 1.5260 322.7158
|
|
1.0 1 c c' 1.5200 283.0924
|
|
1.0 1 c' o' 1.2300 615.3220
|
|
1.0 1 n hn 1.0260 483.4512
|
|
1.0 1 n lp 1.0260 483.4512
|
|
1.0 1 n c' 1.3200 388.0000
|
|
1.0 1 n cr 1.3200 388.0000
|
|
1.0 1 c n 1.4600 377.5752
|
|
1.0 1 n1 cr 1.3200 388.0000
|
|
1.0 1 n1 hn 1.0260 483.4512
|
|
1.0 1 n1 lp 1.0260 483.4512
|
|
1.0 1 c n1 1.4600 377.5752
|
|
1.0 1 oz ho 0.9600 540.6336
|
|
1.0 1 oh ho 0.9600 540.6336
|
|
1.0 1 oh lp 0.9600 540.6336
|
|
1.0 1 oh c 1.4200 384.0000
|
|
1.0 1 o ho 0.9600 493.8480
|
|
1.0 1 o lp 0.9600 493.8480
|
|
1.0 1 c' h 1.1050 340.6175
|
|
1.0 1 c' o 1.3700 400.0000
|
|
1.0 1 c' oh 1.3700 400.0000
|
|
1.0 1 c' o- 1.2500 540.0000
|
|
1.0 1 cp h 1.0800 363.4164
|
|
1.0 1 cp cp 1.3400 480.0000
|
|
1.0 1 cp c 1.5100 283.0924
|
|
1.0 1 cp oh 1.3700 384.0000
|
|
1.0 1 sh hs 1.3300 274.1288
|
|
1.0 1 sh lp 1.3300 274.1288
|
|
1.0 1 c sh 1.8200 228.0000
|
|
1.0 1 c s 1.8000 228.0000
|
|
1.0 1 c s1 1.8000 228.0000
|
|
1.0 1 s s 2.0000 180.0000
|
|
1.0 1 s1 s1 2.0000 180.0000
|
|
1.0 1 n2 hn 1.0260 457.4592
|
|
1.0 1 n2 lp 1.0260 457.4592
|
|
1.0 1 c n2 1.4700 356.5988
|
|
1.0 1 n2 c' 1.3200 388.0000
|
|
1.0 1 n2 cr 1.3200 388.0000
|
|
1.0 1 n2 cp 1.3200 388.0000
|
|
1.0 1 n3 hn 1.0260 457.4592
|
|
1.0 1 n3 lp 1.0260 457.4592
|
|
1.0 1 c n3 1.4700 356.5988
|
|
1.0 1 n4 hn 1.0260 457.4592
|
|
1.0 1 n4 lp 1.0260 457.4592
|
|
1.0 1 c n4 1.4700 356.5988
|
|
1.0 1 cp np 1.2600 560.0000
|
|
1.0 1 np hn 1.0260 483.4512
|
|
1.0 1 np lp 1.0260 483.4512
|
|
1.0 1 cp c5 1.3400 280.0000
|
|
1.0 1 c5 h 1.0800 363.4164
|
|
1.0 1 c5 c5 1.3900 280.0000
|
|
1.0 1 c5 c 1.5100 283.0924
|
|
1.0 1 c5 np 1.3800 320.0000
|
|
1.2 3 c5 o 1.3700 420.0000
|
|
1.3 8 c5 op 1.3700 420.0000
|
|
1.2 3 c5 s 1.7300 228.0000
|
|
1.3 6 cs h 1.0800 379.0809
|
|
1.3 6 cs c5 1.3630 400.0000
|
|
1.3 6 sp cs 1.7106 320.0000
|
|
1.0 1 ci h 1.0800 363.4164
|
|
1.0 1 ci ci 1.3900 280.0000
|
|
1.0 1 ci c 1.5100 283.0924
|
|
1.0 1 ci ni 1.3800 320.0000
|
|
1.0 1 ni hn 1.0260 483.4512
|
|
1.0 1 ni lp 1.0260 483.4512
|
|
1.0 1 cp n 1.4200 280.0000
|
|
1.0 1 o* h* 0.9600 540.6336
|
|
1.0 1 o* lp 0.9600 540.6336
|
|
1.0 1 p oh 1.5700 300.0000
|
|
1.0 1 p o' 1.5300 560.0000
|
|
1.0 1 p o 1.6100 245.2000
|
|
1.0 1 p o- 1.5300 480.0000
|
|
1.0 1 p h 1.5000 224.0000
|
|
1.0 1 p lp 1.5000 224.0000
|
|
1.0 1 np c 1.4750 336.8000
|
|
1.0 1 n= c 1.4750 336.8000
|
|
2.0 19 n=1 c 1.4750 336.8000
|
|
2.0 19 n=2 c 1.4750 336.8000
|
|
1.0 1 c= n= 1.2600 560.0000
|
|
2.0 19 c= n=1 1.2600 560.0000
|
|
2.0 19 c=1 n= 1.2600 560.0000
|
|
1.0 1 cr n= 1.2600 560.0000
|
|
2.0 19 cr n=1 1.2600 560.0000
|
|
2.0 19 cr n=2 1.2600 560.0000
|
|
1.0 1 c= c' 1.5000 322.8000
|
|
2.0 19 c=1 c' 1.5000 322.8000
|
|
2.0 19 c=2 c' 1.5000 322.8000
|
|
1.0 1 c= c 1.5000 322.8000
|
|
2.0 19 c=1 c 1.5000 322.8000
|
|
2.0 19 c=2 c 1.5000 322.8000
|
|
1.0 1 c= c= 1.3300 655.2000
|
|
2.0 19 c=1 c= 1.3300 655.2000
|
|
1.0 1 c= h 1.0900 361.6000
|
|
2.0 19 c=1 h 1.0900 361.6000
|
|
2.0 19 c=2 h 1.0900 361.6000
|
|
1.0 1 f c 1.3630 496.0000
|
|
1.0 1 f lp 1.3630 496.0000
|
|
1.0 1 cl c 1.7610 314.0000
|
|
1.0 1 cl lp 1.7610 314.0000
|
|
1.0 1 br c 1.9200 223.6000
|
|
1.0 1 br lp 1.9200 223.6000
|
|
1.0 1 f cp 1.3630 496.0000
|
|
1.0 1 cl cp 1.7610 314.0000
|
|
1.0 1 br cp 1.9200 223.6000
|
|
1.0 1 si c 1.8090 238.0000
|
|
1.0 1 si h 1.3820 222.4000
|
|
1.0 1 si o 1.6650 392.8000
|
|
1.3 4 h h 0.74611 398.75
|
|
1.3 4 d d 0.74164 398.24
|
|
1.3 4 f f 1.417 259.07
|
|
1.3 4 cl cl 1.988 236.55
|
|
1.3 4 br br 2.290 175.64
|
|
1.3 4 i i 2.662 123.21
|
|
1.3 4 o o 1.208 833.72
|
|
1.3 4 nz nz 1.09758 1632.51
|
|
1.3 5 nt nt 1.09758 1632.51
|
|
1.3 7 c' s' 1.6110 510.2775
|
|
|
|
#quadratic_angle cvff
|
|
|
|
> E = K2 * (Theta - Theta0)^2
|
|
|
|
!Ver Ref I J K Theta0 K2
|
|
!---- --- ---- ---- ---- -------- -------
|
|
3.1 23 mg2+ cl- mg2+ 144.0000 00.0000
|
|
3.1 23 mg2+ oz sz 144.0000 00.0000
|
|
3.1 23 cl- mg2+ cl- 144.0000 00.0000
|
|
3.1 23 oz mg2+ cl- 144.0000 00.0000
|
|
3.2 24 sy oy sy 144.0000 00.0000
|
|
3.2 34 py oy py 144.0000 00.0000
|
|
3.2 34 vy oy vy 144.0000 00.0000
|
|
3.2 35 ti4c oy ti4c 144.0000 00.0000
|
|
3.2 35 ca2c oy ca2c 144.0000 00.0000
|
|
3.2 36 nh4+ oy nh4+ 144.0000 00.0000
|
|
3.2 36 so4y oy so4y 144.0000 00.0000
|
|
3.2 36 cly- oy cly- 144.0000 00.0000
|
|
3.2 35 sr2c oy sr2c 144.0000 00.0000
|
|
3.2 34 ayt oy ayt 144.0000 00.0000
|
|
3.2 24 ay oy ay 144.0000 00.0000
|
|
3.1 23 sz oz sz 144.0000 00.0000
|
|
3.1 23 az oz az 144.0000 00.0000
|
|
3.1 23 pz oz pz 144.0000 00.0000
|
|
3.1 23 ga oz ga 144.0000 00.0000
|
|
3.1 23 ge oz ge 144.0000 00.0000
|
|
3.1 23 tioc oz tioc 144.0000 00.0000
|
|
3.1 23 titd oz titd 144.0000 00.0000
|
|
3.1 23 li+ oz li+ 144.0000 00.0000
|
|
3.1 23 na+ oz na+ 144.0000 00.0000
|
|
3.2 24 nac+ oy nac+ 144.0000 00.0000
|
|
3.1 23 k+ oz k+ 144.0000 00.0000
|
|
3.1 23 rb+ oz rb+ 144.0000 00.0000
|
|
3.1 23 cs+ oz cs+ 144.0000 00.0000
|
|
3.1 23 mg2+ oz mg2+ 144.0000 00.0000
|
|
3.3 24 mg2c oy mg2c 144.0000 00.0000
|
|
3.2 25 mn4c oy mn4c 144.0000 00.0000
|
|
3.3 25 mn3c oy mn3c 144.0000 00.0000
|
|
3.3 25 co2c oy co2c 144.0000 00.0000
|
|
3.3 25 ni2c oy ni2c 144.0000 00.0000
|
|
3.3 25 lic+ oy lic+ 144.0000 00.0000
|
|
3.1 23 ca2+ oz ca2+ 144.0000 00.0000
|
|
3.1 23 ba2+ oz ba2+ 144.0000 00.0000
|
|
3.1 23 cu2+ oz cu2+ 144.0000 00.0000
|
|
3.2 24 fe2c oy fe2c 144.0000 00.0000
|
|
3.1 26 f- oz f- 144.0000 00.0000
|
|
3.1 23 cl- oz cl- 144.0000 00.0000
|
|
3.1 23 br- oz br- 144.0000 00.0000
|
|
3.1 23 i- oz i- 144.0000 00.0000
|
|
3.1 23 so4 oz so4 144.0000 00.0000
|
|
3.2 24 hocl oy hocl 144.0000 00.0000
|
|
3.2 27 pd2+ oy pd2+ 144.0000 00.0000
|
|
3.4 30 lioh o* lioh 144.0000 00.0000
|
|
3.4 30 naoh o* naoh 144.0000 00.0000
|
|
3.4 30 koh o* koh 144.0000 00.0000
|
|
3.4 30 foh o* foh 144.0000 00.0000
|
|
3.4 30 cloh o* cloh 144.0000 00.0000
|
|
3.4 33 beoh o* beoh 144.0000 00.0000
|
|
3.4 33 beoh o* h* 144.0000 00.0000
|
|
3.0 22 cp cp c' 120.0000 34.6799
|
|
3.0 22 cp c' o 120.0000 54.4949
|
|
3.0 22 cp c' o' 120.0000 54.4949
|
|
3.0 22 cp cp no 120.0000 34.6799
|
|
3.0 22 cp no o- 120.0000 54.4949
|
|
3.0 22 o- no o- 120.0000 113.5731
|
|
1.0 1 c o c' 109.5000 60.0000
|
|
1.0 1 h c h 106.4000 39.5000
|
|
1.0 1 h c c 110.0000 44.4000
|
|
1.0 1 c c c 110.5000 46.6000
|
|
1.0 1 c c' o' 120.0000 68.0000
|
|
1.0 1 h c c' 109.5000 45.0000
|
|
1.0 1 c c c' 110.5000 46.6000
|
|
1.0 1 c' n hn 115.0000 37.5000
|
|
1.0 1 c' n c 118.0000 111.0000
|
|
1.0 1 hn n c 122.0000 35.0000
|
|
1.0 1 n c c 109.5000 50.0000
|
|
1.0 1 n c h 109.5000 51.5000
|
|
1.0 1 n c c' 109.5000 50.0000
|
|
1.0 1 c c' n 114.1000 53.5000
|
|
1.0 1 o' c' n 120.0000 68.0000
|
|
1.0 1 c o ho 106.0000 58.5000
|
|
1.0 1 o c h 109.5000 57.0000
|
|
1.0 1 c c o 109.5000 70.0000
|
|
1.0 1 o c o 109.5000 70.0000
|
|
1.0 1 hn n hn 125.0000 33.0000
|
|
1.0 1 o' c' o 123.0000 145.0000
|
|
1.0 1 c c' o 110.0000 122.8000
|
|
1.0 1 c' o ho 112.0000 50.0000
|
|
1.0 1 h c' o 110.0000 55.0000
|
|
1.0 1 h c' o' 120.0000 55.0000
|
|
1.0 1 o- c' o- 123.0000 145.0000
|
|
1.0 1 c c' o- 120.0000 68.0000
|
|
1.0 1 h c' o- 120.0000 55.0000
|
|
1.0 1 c n c 120.0000 37.0000
|
|
1.0 1 h c' n 120.0000 45.0000
|
|
1.0 1 cp cp h 120.0000 37.0000
|
|
1.0 1 cp cp cp 120.0000 90.0000
|
|
1.0 1 h c cp 110.0000 44.4000
|
|
1.0 1 c cp cp 120.0000 44.2000
|
|
1.0 1 c c cp 110.5000 46.6000
|
|
1.0 1 cp o ho 109.0000 50.0000
|
|
1.0 1 o cp cp 120.0000 60.0000
|
|
1.0 1 c sh hs 96.0000 48.0000
|
|
1.0 1 h c sh 109.0000 45.0000
|
|
1.0 1 h c s 109.0000 45.0000
|
|
1.0 1 c c sh 109.0000 62.0000
|
|
1.0 1 c c s 109.0000 62.0000
|
|
1.0 1 c s c 99.0000 58.0000
|
|
1.0 1 c s s 109.5000 75.0000
|
|
1.0 1 h c n3 109.5000 57.3000
|
|
1.0 1 hn n3 hn 105.5000 36.0000
|
|
1.0 1 c n3 c 112.0000 86.3000
|
|
1.0 1 c n3 hn 110.0000 41.6000
|
|
1.0 1 c c n3 109.5000 50.0000
|
|
1.0 1 np cp np 134.0000 102.0000
|
|
1.0 1 cp cp np 120.0000 90.0000
|
|
1.0 1 h cp np 120.0000 50.0000
|
|
1.0 1 cp np cp 114.0000 75.1000
|
|
1.0 1 cp np hn 120.0000 27.5000
|
|
1.0 1 h cp c5 120.0000 37.0000
|
|
1.0 1 cp cp c5 120.0000 90.0000
|
|
1.0 1 cp c5 c5 120.0000 90.0000
|
|
1.0 1 c5 c5 h 120.0000 37.0000
|
|
1.0 1 c5 c5 c5 120.0000 90.0000
|
|
1.0 1 h c c5 110.0000 44.4000
|
|
1.0 1 c c5 c5 120.0000 44.2000
|
|
1.0 1 c c c5 110.5000 46.6000
|
|
1.0 1 np c5 np 134.0000 102.0000
|
|
1.0 1 c5 c5 np 120.0000 90.0000
|
|
1.0 1 cp c5 np 120.0000 90.0000
|
|
1.0 1 h c5 np 120.0000 40.0000
|
|
1.0 1 c5 np c5 114.0000 75.1000
|
|
1.0 1 c5 np hn 120.0000 27.5000
|
|
1.0 1 c c5 np 120.0000 50.0000
|
|
1.0 1 n c' n 120.0000 102.0000
|
|
1.0 1 cp o c 109.5000 50.0000
|
|
1.0 1 np cp n 120.0000 102.0000
|
|
1.0 1 cp cp n 120.0000 102.0000
|
|
1.0 1 hn n cp 115.0000 37.5000
|
|
1.0 1 n3 c c' 109.5000 50.0000
|
|
1.0 1 cp c cp 110.5000 46.6000
|
|
1.0 1 c o c 109.5000 60.0000
|
|
1.0 1 h* o* h* 104.5000 50.0000
|
|
1.0 1 p o c 120.0000 72.0000
|
|
1.0 1 p o p 120.0000 72.0000
|
|
1.0 1 o p o 109.5000 110.0000
|
|
1.0 1 o' p o 109.5000 110.0000
|
|
1.0 1 o' p o' 109.5000 110.0000
|
|
1.0 1 o- p o- 109.5000 110.0000
|
|
1.0 1 o p o- 109.5000 110.0000
|
|
1.0 1 h p o- 109.5000 80.0000
|
|
1.0 1 c5 np c 128.8000 70.0000
|
|
1.0 1 np c o 109.5000 80.0000
|
|
1.0 1 np c h 109.5000 80.0000
|
|
1.0 1 np c c 109.5000 80.0000
|
|
1.0 1 c= c' n 114.1000 53.5000
|
|
2.0 19 c=1 c' n 114.1000 53.5000
|
|
2.0 19 c=2 c' n 114.1000 53.5000
|
|
1.0 1 c' c= c= 122.3000 36.2000
|
|
2.0 19 c' c=1 c= 122.3000 36.2000
|
|
2.0 19 c' c=2 c= 122.3000 36.2000
|
|
2.0 19 c' c= c=1 122.3000 36.2000
|
|
2.0 19 c' c=1 c=1 122.3000 36.2000
|
|
2.0 19 c' c=2 c=1 122.3000 36.2000
|
|
2.0 19 c' c= c=2 122.3000 36.2000
|
|
2.0 19 c' c=1 c=2 122.3000 36.2000
|
|
2.0 19 c' c=2 c=2 122.3000 36.2000
|
|
1.0 1 c c= c= 122.3000 36.2000
|
|
2.0 19 c c=1 c= 122.3000 36.2000
|
|
2.0 19 c c=2 c= 122.3000 36.2000
|
|
2.0 19 c c= c=1 122.3000 36.2000
|
|
2.0 19 c c=1 c=1 122.3000 36.2000
|
|
2.0 19 c c=2 c=1 122.3000 36.2000
|
|
2.0 19 c c= c=2 122.3000 36.2000
|
|
2.0 19 c c=1 c=2 122.3000 36.2000
|
|
2.0 19 c c=2 c=2 122.3000 36.2000
|
|
1.0 1 c c= h 120.0000 37.5000
|
|
2.0 19 c c=1 h 120.0000 37.5000
|
|
2.0 19 c c=2 h 120.0000 37.5000
|
|
1.0 1 c= c c= 110.5000 46.6000
|
|
2.0 19 c=1 c c= 110.5000 46.6000
|
|
2.0 19 c=2 c c= 110.5000 46.6000
|
|
2.0 19 c=1 c c=1 110.5000 46.6000
|
|
2.0 19 c=1 c c=2 110.5000 46.6000
|
|
2.0 19 c=2 c c=2 110.5000 46.6000
|
|
1.0 1 c' c c= 110.5000 46.6000
|
|
2.0 19 c' c c=1 110.5000 46.6000
|
|
2.0 19 c' c c=2 110.5000 46.6000
|
|
1.0 1 h c c= 110.0000 44.4000
|
|
2.0 19 h c c=1 110.0000 44.4000
|
|
2.0 19 h c c=2 110.0000 44.4000
|
|
1.0 1 c= c= h 121.2000 33.8000
|
|
2.0 19 c=1 c= h 121.2000 33.8000
|
|
2.0 19 c=2 c= h 121.2000 33.8000
|
|
2.0 19 c= c=1 h 121.2000 33.8000
|
|
2.0 19 c=1 c=1 h 121.2000 33.8000
|
|
2.0 19 c=2 c=1 h 121.2000 33.8000
|
|
2.0 19 c= c=2 h 121.2000 33.8000
|
|
2.0 19 c=1 c=2 h 121.2000 33.8000
|
|
2.0 19 c=2 c=2 h 121.2000 33.8000
|
|
1.0 1 c= c= np 120.0000 90.0000
|
|
2.0 19 c=1 c= np 120.0000 90.0000
|
|
2.0 19 c=2 c= np 120.0000 90.0000
|
|
2.0 19 c= c=1 np 120.0000 90.0000
|
|
2.0 19 c=1 c=1 np 120.0000 90.0000
|
|
2.0 19 c=2 c=1 np 120.0000 90.0000
|
|
2.0 19 c= c=2 np 120.0000 90.0000
|
|
2.0 19 c=1 c=2 np 120.0000 90.0000
|
|
2.0 19 c=2 c=2 np 120.0000 90.0000
|
|
1.0 1 c= np c= 114.0000 75.1000
|
|
2.0 19 c=1 np c= 114.0000 75.1000
|
|
2.0 19 c=2 np c= 114.0000 75.1000
|
|
2.0 19 c=1 np c=1 114.0000 75.1000
|
|
2.0 19 c=1 np c=2 114.0000 75.1000
|
|
2.0 19 c=2 np c=2 114.0000 75.1000
|
|
1.0 1 o' c' c= 120.0000 50.0000
|
|
2.0 19 o' c' c=1 120.0000 50.0000
|
|
2.0 19 o' c' c=2 120.0000 50.0000
|
|
1.0 1 c c= c' 120.0000 50.0000
|
|
2.0 19 c c=1 c' 120.0000 50.0000
|
|
2.0 19 c c=2 c' 120.0000 50.0000
|
|
1.0 1 h c= np 120.0000 40.0000
|
|
2.0 19 h c=1 np 120.0000 40.0000
|
|
2.0 19 h c=2 np 120.0000 40.0000
|
|
1.0 1 c np c= 120.0000 50.0000
|
|
2.0 19 c np c=1 120.0000 50.0000
|
|
2.0 19 c np c=2 120.0000 50.0000
|
|
1.0 1 cp np c5 114.0000 75.1000
|
|
1.0 1 c5 cp np 120.0000 90.0000
|
|
1.0 1 c5 cp n 120.0000 102.0000
|
|
1.0 1 f c c 107.8000 99.0000
|
|
1.0 1 f c h 107.1000 62.0000
|
|
1.0 1 cl c c 107.8000 85.0000
|
|
1.0 1 cl c h 107.1000 67.0000
|
|
1.0 1 br c c 107.8000 96.0000
|
|
1.0 1 br c h 107.1000 56.0000
|
|
1.0 1 f cp cp 120.0000 99.0000
|
|
1.0 1 cl cp cp 120.0000 85.0000
|
|
1.0 1 br cp cp 120.0000 96.0000
|
|
1.0 1 si c h 112.3000 34.6000
|
|
1.0 1 c si c 113.5000 44.4000
|
|
1.0 1 c si h 109.1000 32.7000
|
|
1.0 1 h si h 112.0000 31.8000
|
|
1.0 1 si c si 122.5000 42.2000
|
|
1.0 1 c si o 117.3000 44.1000
|
|
1.0 1 o si h 113.4000 33.3000
|
|
1.0 1 si o si 149.8000 31.1000
|
|
1.0 1 o si o 113.1000 42.3000
|
|
1.0 1 si o c 124.1000 56.4000
|
|
1.3 5 nt nt cp 180.0 50.0
|
|
1.3 5 nt nt c 180.0 50.0
|
|
1.3 6 cs c5 c5 112.7000 70.0000
|
|
1.3 6 cs c5 h 124.0000 30.0000
|
|
1.3 6 c5 cs h 124.0000 30.0000
|
|
1.3 6 cs sp cs 92.5670 126.5060
|
|
1.3 6 sp cs c5 111.0390 88.7595
|
|
1.3 6 sp cs h 119.9000 30.2723
|
|
1.3 7 s' c' h 121.6300 40.9360
|
|
1.3 7 h c' h 117.0200 26.3900
|
|
1.3 7 c c' c 120.0000 40.0000
|
|
1.3 7 s' c' c 120.0000 40.0000
|
|
1.3 8 c5 op c5 120.0000 75.0000
|
|
3.2 24 oy sy oy 109.4700 00.0000
|
|
3.2 34 oy py oy 109.4700 00.0000
|
|
3.2 34 oy vy oy 109.4700 00.0000
|
|
3.2 35 oy ti4c oy 109.4700 00.0000
|
|
3.2 35 oy ca2c oy 109.4700 00.0000
|
|
3.2 36 oy nh4+ oy 109.4700 00.0000
|
|
3.2 36 oy so4y oy 109.4700 00.0000
|
|
3.2 36 oy cly- oy 109.4700 00.0000
|
|
3.2 35 oy sr2c oy 109.4700 00.0000
|
|
3.2 34 oy ayt oy 109.4700 00.0000
|
|
3.2 24 oy ay oy 109.4700 00.0000
|
|
3.1 23 oz sz oz 109.4700 00.0000
|
|
3.1 23 oz az oz 109.4700 00.0000
|
|
3.1 23 oz pz oz 109.4700 00.0000
|
|
3.1 23 oz ga oz 109.4700 00.0000
|
|
3.1 23 oz ge oz 109.4700 00.0000
|
|
3.1 23 oz tioc oz 109.4700 00.0000
|
|
3.1 23 oz titd oz 109.4700 00.0000
|
|
3.1 23 oz li+ oz 109.4700 00.0000
|
|
3.2 24 oy nac+ oy 109.4700 00.0000
|
|
3.1 23 oz na+ oz 109.4700 00.0000
|
|
3.1 23 oz k+ oz 109.4700 00.0000
|
|
3.1 23 oz rb+ oz 109.4700 00.0000
|
|
3.1 23 oz cs+ oz 109.4700 00.0000
|
|
3.2 24 oy mg2c oy 109.4700 00.0000
|
|
3.3 25 oy mn4c oy 109.4700 00.0000
|
|
3.3 25 oy mn3c oy 109.4700 00.0000
|
|
3.3 25 oy co2c oy 109.4700 00.0000
|
|
3.3 25 oy ni2c oy 109.4700 00.0000
|
|
3.3 25 oy lic+ oy 109.4700 00.0000
|
|
3.1 23 oz mg2+ oz 109.4700 00.0000
|
|
3.1 23 oz ca2+ oz 109.4700 00.0000
|
|
3.1 23 oz ba2+ oz 109.4700 00.0000
|
|
3.1 23 oz cu2+ oz 109.4700 00.0000
|
|
3.2 24 oy fe2c oy 109.4700 00.0000
|
|
3.1 26 oz f- oz 109.4700 00.0000
|
|
3.1 23 oz cl- oz 109.4700 00.0000
|
|
3.1 23 oz br- oz 109.4700 00.0000
|
|
3.1 23 oz i- oz 109.4700 00.0000
|
|
3.1 23 oz so4 oz 109.4700 00.0000
|
|
3.2 24 oy hocl oy 109.4700 00.0000
|
|
3.2 27 oy pd2+ oy 109.4700 00.0000
|
|
3.4 30 o* lioh o* 109.4700 00.0000
|
|
3.4 30 o* naoh o* 109.4700 00.0000
|
|
3.4 30 o* koh o* 109.4700 00.0000
|
|
3.4 30 o* foh o* 109.4700 00.0000
|
|
3.4 33 o* beoh o* 109.4700 00.0000
|
|
3.4 30 o* cloh o* 109.4700 00.0000
|
|
2.1 26 al oz al 149.8000 31.1000
|
|
2.1 26 oz al oz 113.1000 42.3000
|
|
2.1 26 oz al h 113.4000 33.3000
|
|
2.1 26 h al h 112.0000 31.8000
|
|
2.1 26 o al o 113.1000 42.3000
|
|
2.1 26 o al h 113.4000 33.3000
|
|
|
|
|
|
#bond-bond cvff
|
|
|
|
> E = K(b,b') * (R - R0) * (R' - R0')
|
|
|
|
!Ver Ref I J K K(b,b')
|
|
!---- --- ---- ---- ---- -------
|
|
1.0 1 c o c' 0.0000
|
|
1.0 1 h c h 0.0000
|
|
1.0 1 h c c 0.0000
|
|
1.0 1 c c c 28.5000
|
|
1.0 1 c c' o' 25.0000
|
|
1.0 1 h c c' 2.0000
|
|
1.0 1 c c c' 28.5000
|
|
1.0 1 c' n hn 2.0000
|
|
1.0 1 c' n c 25.3000
|
|
1.0 1 hn n c 2.0000
|
|
1.0 1 n c c 25.0000
|
|
1.0 1 n c h 2.0000
|
|
1.0 1 n c c' 25.0000
|
|
1.0 1 c c' n 45.9000
|
|
1.0 1 o' c' n 10.0000
|
|
1.0 1 c o ho 0.0000
|
|
1.0 1 o c h 0.0000
|
|
1.0 1 c c o 25.0000
|
|
1.0 1 o c o 25.0000
|
|
1.0 1 hn n hn 10.0000
|
|
1.0 1 o' c' o 0.0000
|
|
1.0 1 c c' o 0.0000
|
|
1.0 1 c' o ho 0.0000
|
|
1.0 1 h c' o 0.0000
|
|
1.0 1 h c' o' 25.0000
|
|
1.0 1 o- c' o- 50.0000
|
|
1.0 1 c c' o- 50.0000
|
|
1.0 1 h c' o- 50.0000
|
|
1.0 1 c n c 50.0000
|
|
1.0 1 h c' n 0.0000
|
|
1.0 1 cp cp h -16.0000
|
|
1.0 1 cp cp cp 45.0000
|
|
1.0 1 h c cp 0.0000
|
|
1.0 1 c cp cp 0.0000
|
|
1.0 1 c c cp 28.5000
|
|
1.0 1 cp o ho 0.0000
|
|
1.0 1 o cp cp 50.0000
|
|
1.0 1 c sh hs 0.0000
|
|
1.0 1 h c sh 0.0000
|
|
1.0 1 h c s 0.0000
|
|
1.0 1 c c sh 2.0000
|
|
1.0 1 c c s 2.0000
|
|
1.0 1 c s c 0.0000
|
|
1.0 1 c s s 0.0000
|
|
1.0 1 h c n3 0.0000
|
|
1.0 1 hn n3 hn 0.0000
|
|
1.0 1 c n3 c 0.0000
|
|
1.0 1 c n3 hn 0.0000
|
|
1.0 1 c c n3 0.0000
|
|
1.0 1 np cp np 0.0000
|
|
1.0 1 cp cp np 0.0000
|
|
1.0 1 h cp np 0.0000
|
|
1.0 1 cp np cp 0.0000
|
|
1.0 1 cp np hn 0.0000
|
|
1.0 1 h cp c5 -16.0000
|
|
1.0 1 cp cp c5 45.0000
|
|
1.0 1 cp c5 c5 0.0000
|
|
1.0 1 c5 c5 h -16.0000
|
|
1.0 1 c5 c5 c5 0.0000
|
|
1.0 1 h c c5 0.0000
|
|
1.0 1 c c5 c5 0.0000
|
|
1.0 1 c c c5 28.5000
|
|
1.0 1 np c5 np 0.0000
|
|
1.0 1 c5 c5 np 0.0000
|
|
1.0 1 cp c5 np 0.0000
|
|
1.0 1 h c5 np 0.0000
|
|
1.0 1 c5 np c5 0.0000
|
|
1.0 1 c5 np hn 0.0000
|
|
1.0 1 c c5 np 0.0000
|
|
1.0 1 n c' n 0.0000
|
|
1.0 1 cp o c 0.0000
|
|
1.0 1 np cp n 0.0000
|
|
1.0 1 cp cp n 0.0000
|
|
1.0 1 hn n cp 2.0000
|
|
1.0 1 n3 c c' 25.0000
|
|
1.0 1 cp c cp 28.5000
|
|
1.0 1 c o c 0.0000
|
|
1.0 1 h* o* h* -14.5000
|
|
1.0 1 p o c 0.0000
|
|
1.0 1 p o p 0.0000
|
|
1.0 1 o p o 80.0000
|
|
1.0 1 o' p o 40.0000
|
|
1.0 1 o' p o' 40.0000
|
|
1.0 1 o- p o- 40.0000
|
|
1.0 1 o p o- 40.0000
|
|
1.0 1 h p o- 0.0000
|
|
1.0 1 c5 np c 0.0000
|
|
1.0 1 np c o 0.0000
|
|
1.0 1 np c h 0.0000
|
|
1.0 1 np c c 0.0000
|
|
1.0 1 c= c' n 45.9000
|
|
2.0 19 c=1 c' n 45.9000
|
|
2.0 19 c=2 c' n 45.9000
|
|
1.0 1 c' c= c= 28.5000
|
|
2.0 19 c' c=1 c= 28.5000
|
|
2.0 19 c' c=2 c= 28.5000
|
|
2.0 19 c' c= c=1 28.5000
|
|
2.0 19 c' c=1 c=1 28.5000
|
|
2.0 19 c' c=2 c=1 28.5000
|
|
2.0 19 c' c= c=2 28.5000
|
|
2.0 19 c' c=1 c=2 28.5000
|
|
2.0 19 c' c=2 c=2 28.5000
|
|
1.0 1 c c= c= 28.5000
|
|
2.0 19 c c=1 c= 28.5000
|
|
2.0 19 c c=2 c= 28.5000
|
|
2.0 19 c c= c=1 28.5000
|
|
2.0 19 c c=1 c=1 28.5000
|
|
2.0 19 c c=2 c=1 28.5000
|
|
2.0 19 c c= c=2 28.5000
|
|
2.0 19 c c=1 c=2 28.5000
|
|
2.0 19 c c=2 c=2 28.5000
|
|
1.0 1 c c= h 0.0000
|
|
2.0 19 c c=1 h 0.0000
|
|
2.0 19 c c=2 h 0.0000
|
|
1.0 1 c= c c= 28.5000
|
|
2.0 19 c=1 c c= 28.5000
|
|
2.0 19 c=2 c c= 28.5000
|
|
2.0 19 c=1 c c=1 28.5000
|
|
2.0 19 c=1 c c=2 28.5000
|
|
2.0 19 c=2 c c=2 28.5000
|
|
1.0 1 c' c c= 28.5000
|
|
2.0 19 c' c c=1 28.5000
|
|
2.0 19 c' c c=2 28.5000
|
|
1.0 1 h c c= 0.0000
|
|
2.0 19 h c c=1 0.0000
|
|
2.0 19 h c c=2 0.0000
|
|
1.0 1 c= c= h 0.0000
|
|
2.0 19 c=1 c= h 0.0000
|
|
2.0 19 c=2 c= h 0.0000
|
|
2.0 19 c= c=1 h 0.0000
|
|
2.0 19 c=1 c=1 h 0.0000
|
|
2.0 19 c=2 c=1 h 0.0000
|
|
2.0 19 c= c=2 h 0.0000
|
|
2.0 19 c=1 c=2 h 0.0000
|
|
2.0 19 c=2 c=2 h 0.0000
|
|
1.0 1 c= c= np 0.0000
|
|
2.0 19 c=1 c= np 0.0000
|
|
2.0 19 c=2 c= np 0.0000
|
|
2.0 19 c= c=1 np 0.0000
|
|
2.0 19 c=1 c=1 np 0.0000
|
|
2.0 19 c=2 c=1 np 0.0000
|
|
2.0 19 c= c=2 np 0.0000
|
|
2.0 19 c=1 c=2 np 0.0000
|
|
2.0 19 c=2 c=2 np 0.0000
|
|
1.0 1 c= np c= 0.0000
|
|
2.0 19 c=1 np c= 0.0000
|
|
2.0 19 c=2 np c= 0.0000
|
|
2.0 19 c=1 np c=1 0.0000
|
|
2.0 19 c=1 np c=2 0.0000
|
|
2.0 19 c=2 np c=2 0.0000
|
|
1.0 1 o' c' c= 0.0000
|
|
2.0 19 o' c' c=1 0.0000
|
|
2.0 19 o' c' c=2 0.0000
|
|
1.0 1 c c= c' 0.0000
|
|
2.0 19 c c=1 c' 0.0000
|
|
2.0 19 c c=2 c' 0.0000
|
|
1.0 1 h c= np 0.0000
|
|
2.0 19 h c=1 np 0.0000
|
|
2.0 19 h c=2 np 0.0000
|
|
1.0 1 c np c= 0.0000
|
|
2.0 19 c np c=1 0.0000
|
|
2.0 19 c np c=2 0.0000
|
|
1.0 1 cp np c5 0.0000
|
|
1.0 1 c5 cp np 0.0000
|
|
1.0 1 c5 cp n 0.0000
|
|
1.0 1 f c c 0.0000
|
|
1.0 1 f c h 0.0000
|
|
1.0 1 cl c c 0.0000
|
|
1.0 1 cl c h 0.0000
|
|
1.0 1 br c c 0.0000
|
|
1.0 1 br c h 0.0000
|
|
1.0 1 f cp cp 0.0000
|
|
1.0 1 cl cp cp 0.0000
|
|
1.0 1 br cp cp 0.0000
|
|
1.0 1 si c h 23.8000
|
|
1.0 1 c si c 12.2000
|
|
1.0 1 c si h 6.7000
|
|
1.0 1 h si h 17.4000
|
|
1.0 1 si c si 12.2000
|
|
1.0 1 c si o 42.0000
|
|
1.0 1 o si h 27.9000
|
|
1.0 1 si o si 71.3000
|
|
1.0 1 o si o 71.3000
|
|
1.0 1 si o c 77.1000
|
|
1.3 6 cs c5 c5 0.0000
|
|
1.3 6 cs c5 h -16.0000
|
|
1.3 6 c5 cs h -16.0000
|
|
1.3 6 cs sp cs 0.0000
|
|
1.3 6 sp cs c5 0.0000
|
|
1.3 6 sp cs h 0.0000
|
|
! 1.0 1 $$ C$4 $$ 0.0000
|
|
! 1.0 1 $$ C$3 $$ 0.0000
|
|
! 1.0 1 $$ C$2 $$ 0.0000
|
|
! 1.0 1 $$ O$2 $$ 0.0000
|
|
! 1.0 1 $$ N$4 $$ 0.0000
|
|
! 1.0 1 $$ N$3 $$ 0.0000
|
|
! 1.0 1 $$ N$2 $$ 0.0000
|
|
! 1.0 1 $$ S$2 $$ 0.0000
|
|
! 1.0 1 $$ P$4 $$ 0.0000
|
|
! 1.0 1 O$$ N$3 O$$ 0.0000
|
|
! 1.0 1 C$$ S$2 H$$ 0.0000
|
|
! 1.0 1 C$$ S$2 C$$ 0.0000
|
|
! 1.0 1 C$$ S$2 S$$ 0.0000
|
|
|
|
#bond-angle cvff
|
|
|
|
> E = K * (R - R0) * (Theta - Theta0)
|
|
|
|
!Ver Ref I J K K(b,theta) K(b',theta)
|
|
!---- --- ---- ---- ---- ---------- -----------
|
|
1.0 1 c o c' 57.0000 57.0000
|
|
1.0 1 h c h 0.0000
|
|
1.0 1 h c c 12.6000 38.4000
|
|
1.0 1 c c c 60.2000
|
|
1.0 1 c c' o' 30.0000 2.0000
|
|
1.0 1 h c c' 2.0000 38.4000
|
|
1.0 1 c c c' 60.2000 60.2000
|
|
1.0 1 c' n hn 23.3000 2.0000
|
|
1.0 1 c' n c 30.0000 31.5000
|
|
1.0 1 hn n c 2.0000 23.3000
|
|
1.0 1 n c c 35.0000 35.0000
|
|
1.0 1 n c h 40.0000 2.0000
|
|
1.0 1 n c c' 35.0000 35.0000
|
|
1.0 1 c c' n 31.5000 2.0000
|
|
1.0 1 o' c' n 2.0000 2.0000
|
|
1.0 1 c o ho 57.0000 0.0000
|
|
1.0 1 o c h 64.4000 0.0000
|
|
1.0 1 c c o 0.0000 0.0000
|
|
1.0 1 o c o 0.0000
|
|
1.0 1 hn n hn 2.0000
|
|
1.0 1 o' c' o 0.0000 0.0000
|
|
1.0 1 c c' o 0.0000 0.0000
|
|
1.0 1 c' o ho 0.0000 0.0000
|
|
1.0 1 h c' o 0.0000 0.0000
|
|
1.0 1 h c' o' 2.0000 30.0000
|
|
1.0 1 o- c' o- 0.0000
|
|
1.0 1 c c' o- 0.0000 30.0000
|
|
1.0 1 h c' o- 0.0000 30.0000
|
|
1.0 1 c n c 50.0000
|
|
1.0 1 h c' n 0.0000 0.0000
|
|
1.0 1 cp cp h 50.0000 0.0000
|
|
1.0 1 cp cp cp -50.0000
|
|
1.0 1 h c cp 12.6000 38.4000
|
|
1.0 1 c cp cp -50.0000 -50.0000
|
|
1.0 1 c c cp 60.2000 60.2000
|
|
1.0 1 cp o ho 0.0000 0.0000
|
|
1.0 1 o cp cp 0.0000 0.0000
|
|
1.0 1 c sh hs 0.0000 0.0000
|
|
1.0 1 h c sh 0.0000 0.0000
|
|
1.0 1 h c s 0.0000 0.0000
|
|
1.0 1 c c sh 50.0000 50.0000
|
|
1.0 1 c c s 50.0000 50.0000
|
|
1.0 1 c s c 0.0000
|
|
1.0 1 c s s 0.0000 0.0000
|
|
1.0 1 h c n3 0.0000 0.0000
|
|
1.0 1 hn n3 hn 0.0000
|
|
1.0 1 c n3 c 0.0000
|
|
1.0 1 c n3 hn 0.0000 0.0000
|
|
1.0 1 c c n3 0.0000 0.0000
|
|
1.0 1 np cp np 0.0000
|
|
1.0 1 cp cp np 0.0000 0.0000
|
|
1.0 1 h cp np 0.0000 50.0000
|
|
1.0 1 cp np cp 0.0000
|
|
1.0 1 cp np hn 0.0000 0.0000
|
|
1.0 1 h cp c5 0.0000 50.0000
|
|
1.0 1 cp cp c5 -50.0000 -50.0000
|
|
1.0 1 cp c5 c5 0.0000 0.0000
|
|
1.0 1 c5 c5 h 50.0000 0.0000
|
|
1.0 1 c5 c5 c5 0.0000
|
|
1.0 1 h c c5 12.6000 38.4000
|
|
1.0 1 c c5 c5 -50.0000 -50.0000
|
|
1.0 1 c c c5 60.2000 60.2000
|
|
1.0 1 np c5 np 0.0000
|
|
1.0 1 c5 c5 np 0.0000 0.0000
|
|
1.0 1 cp c5 np 0.0000 0.0000
|
|
1.0 1 h c5 np 0.0000 50.0000
|
|
1.0 1 c5 np c5 0.0000
|
|
1.0 1 c5 np hn 0.0000 0.0000
|
|
1.0 1 c c5 np 0.0000 0.0000
|
|
1.0 1 n c' n 0.0000
|
|
1.0 1 cp o c 0.0000 0.0000
|
|
1.0 1 np cp n 0.0000 0.0000
|
|
1.0 1 cp cp n 0.0000 0.0000
|
|
1.0 1 hn n cp 2.0000 23.3000
|
|
1.0 1 n3 c c' 35.0000 35.0000
|
|
1.0 1 cp c cp 60.2000
|
|
1.0 1 c o c 57.0000
|
|
1.0 1 h* o* h* 31.3000
|
|
1.0 1 p o c 0.0000 0.0000
|
|
1.0 1 p o p 0.0000
|
|
1.0 1 o p o 0.0000
|
|
1.0 1 o' p o 0.0000 0.0000
|
|
1.0 1 o' p o' 0.0000
|
|
1.0 1 o- p o- 0.0000
|
|
1.0 1 o p o- 0.0000 0.0000
|
|
1.0 1 h p o- 0.0000 60.0000
|
|
1.0 1 c5 np c 0.0000 0.0000
|
|
1.0 1 np c o 0.0000 0.0000
|
|
1.0 1 np c h 0.0000 0.0000
|
|
1.0 1 np c c 0.0000 0.0000
|
|
1.0 1 c= c' n 31.5000 2.0000
|
|
2.0 19 c=1 c' n 31.5000 2.0000
|
|
2.0 19 c=2 c' n 31.5000 2.0000
|
|
1.0 1 c' c= c= 60.2000 60.2000
|
|
2.0 19 c' c=1 c= 60.2000 60.2000
|
|
2.0 19 c' c=2 c= 60.2000 60.2000
|
|
2.0 19 c' c= c=1 60.2000 60.2000
|
|
2.0 19 c' c=1 c=1 60.2000 60.2000
|
|
2.0 19 c' c=2 c=1 60.2000 60.2000
|
|
2.0 19 c' c= c=2 60.2000 60.2000
|
|
2.0 19 c' c=1 c=2 60.2000 60.2000
|
|
2.0 19 c' c=2 c=2 60.2000 60.2000
|
|
1.0 1 c c= c= 60.2000 60.2000
|
|
2.0 19 c c=1 c= 60.2000 60.2000
|
|
2.0 19 c c=2 c= 60.2000 60.2000
|
|
2.0 19 c c= c=1 60.2000 60.2000
|
|
2.0 19 c c=1 c=1 60.2000 60.2000
|
|
2.0 19 c c=2 c=1 60.2000 60.2000
|
|
2.0 19 c c= c=2 60.2000 60.2000
|
|
2.0 19 c c=1 c=2 60.2000 60.2000
|
|
2.0 19 c c=2 c=2 60.2000 60.2000
|
|
1.0 1 c c= h 0.0000 38.4000
|
|
2.0 19 c c=1 h 0.0000 38.4000
|
|
2.0 19 c c=2 h 0.0000 38.4000
|
|
1.0 1 c= c c= 60.2000
|
|
2.0 19 c=1 c c= 60.2000 60.2000
|
|
2.0 19 c=2 c c= 60.2000 60.2000
|
|
2.0 19 c=1 c c=1 60.2000
|
|
2.0 19 c=1 c c=2 60.2000 60.2000
|
|
2.0 19 c=2 c c=2 60.2000
|
|
1.0 1 c' c c= 60.2000 60.2000
|
|
2.0 19 c' c c=1 60.2000 60.2000
|
|
2.0 19 c' c c=2 60.2000 60.2000
|
|
1.0 1 h c c= 12.6000 38.4000
|
|
2.0 19 h c c=1 12.6000 38.4000
|
|
2.0 19 h c c=2 12.6000 38.4000
|
|
1.0 1 c= c= h 38.4000 0.0000
|
|
2.0 19 c=1 c= h 38.4000 0.0000
|
|
2.0 19 c=2 c= h 38.4000 0.0000
|
|
2.0 19 c= c=1 h 38.4000 0.0000
|
|
2.0 19 c=1 c=1 h 38.4000 0.0000
|
|
2.0 19 c=2 c=1 h 38.4000 0.0000
|
|
2.0 19 c= c=2 h 38.4000 0.0000
|
|
2.0 19 c=1 c=2 h 38.4000 0.0000
|
|
2.0 19 c=2 c=2 h 38.4000 0.0000
|
|
2.0 19 c= c= np 0.0000 0.0000
|
|
2.0 19 c=1 c= np 0.0000 0.0000
|
|
2.0 19 c=2 c= np 0.0000 0.0000
|
|
2.0 19 c= c=1 np 0.0000 0.0000
|
|
2.0 19 c=1 c=1 np 0.0000 0.0000
|
|
2.0 19 c=2 c=1 np 0.0000 0.0000
|
|
1.0 1 c= c=2 np 0.0000 0.0000
|
|
2.0 19 c=1 c=2 np 0.0000 0.0000
|
|
2.0 19 c=2 c=2 np 0.0000 0.0000
|
|
1.0 1 c= np c= 0.0000
|
|
2.0 19 c=1 np c= 0.0000 0.0000
|
|
2.0 19 c=2 np c= 0.0000 0.0000
|
|
2.0 19 c=1 np c=1 0.0000
|
|
2.0 19 c=1 np c=2 0.0000 0.0000
|
|
2.0 19 c=2 np c=2 0.0000
|
|
1.0 1 o' c' c= 0.0000 0.0000
|
|
2.0 19 o' c' c=1 0.0000 0.0000
|
|
2.0 19 o' c' c=2 0.0000 0.0000
|
|
1.0 1 c c= c' 0.0000 0.0000
|
|
2.0 19 c c=1 c' 0.0000 0.0000
|
|
2.0 19 c c=2 c' 0.0000 0.0000
|
|
1.0 1 h c= np 0.0000 50.0000
|
|
2.0 19 h c=1 np 0.0000 50.0000
|
|
2.0 19 h c=2 np 0.0000 50.0000
|
|
1.0 1 c np c= 0.0000 0.0000
|
|
2.0 19 c np c=1 0.0000 0.0000
|
|
2.0 19 c np c=2 0.0000 0.0000
|
|
1.0 1 cp np c5 0.0000 0.0000
|
|
1.0 1 c5 cp np 0.0000 0.0000
|
|
1.0 1 c5 cp n 0.0000 0.0000
|
|
1.0 1 f c c 0.0000 0.0000
|
|
1.0 1 f c h 0.0000 0.0000
|
|
1.0 1 cl c c 0.0000 0.0000
|
|
1.0 1 cl c h 0.0000 0.0000
|
|
1.0 1 br c c 0.0000 0.0000
|
|
1.0 1 br c h 0.0000 0.0000
|
|
1.0 1 f cp cp 0.0000 0.0000
|
|
1.0 1 cl cp cp 0.0000 0.0000
|
|
1.0 1 br cp cp 0.0000 0.0000
|
|
1.0 1 si c h 24.5000 16.2000
|
|
1.0 1 c si c 1.3000
|
|
1.0 1 c si h 1.9000 -4.1000
|
|
1.0 1 h si h 4.2000
|
|
1.0 1 si c si 20.0000
|
|
1.0 1 c si o -19.0000 45.0000
|
|
1.0 1 o si h 0.0000 -6.4000
|
|
1.0 1 si o si 19.0000
|
|
1.0 1 o si o 11.0000
|
|
1.0 1 si o c 80.0000 62.0000
|
|
1.3 6 cs c5 c5 0.0000 0.0000
|
|
1.3 6 cs c5 h 50.0000 0.0000
|
|
1.3 6 c5 cs h 50.0000 0.0000
|
|
1.3 6 cs sp cs 0.0000
|
|
1.3 6 sp cs c5 0.0000 0.0000
|
|
1.3 6 sp cs h 0.0000 0.0000
|
|
! 1.0 1 $$ C$4 $$ 0.0000
|
|
! 1.0 1 $$ C$3 $$ 0.0000
|
|
! 1.0 1 $$ C$2 $$ 0.0000
|
|
! 1.0 1 $$ O$2 $$ 0.0000
|
|
! 1.0 1 $$ N$4 $$ 0.0000
|
|
! 1.0 1 $$ N$3 $$ 0.0000
|
|
! 1.0 1 $$ N$2 $$ 0.0000
|
|
! 1.0 1 $$ S$2 $$ 0.0000
|
|
! 1.0 1 $$ P$4 $$ 0.0000
|
|
! 1.0 1 O$$ N$3 O$$ 0.0000
|
|
! 1.0 1 C$$ S$2 H$$ 0.0000 0.0000
|
|
! 1.0 1 C$$ S$2 C$$ 0.0000
|
|
! 1.0 1 C$$ S$2 S$$ 0.0000 0.0000
|
|
|
|
#torsion_1 cvff
|
|
|
|
> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
|
|
|
|
!Ver Ref I J K L Kphi n Phi0
|
|
!---- --- ---- ---- ---- ---- ------- ------ -------
|
|
3.1 23 * cl- mg2+ * 00.0000 2 000.0000
|
|
3.2 24 * sy oy * 00.0000 2 000.0000
|
|
3.2 34 * py oy * 00.0000 2 000.0000
|
|
3.2 34 * vy oy * 00.0000 2 000.0000
|
|
3.2 35 * ti4c oy * 00.0000 2 000.0000
|
|
3.2 35 * ca2c oy * 00.0000 2 000.0000
|
|
3.2 36 * nh4+ oy * 00.0000 2 000.0000
|
|
3.2 36 * so4y oy * 00.0000 2 000.0000
|
|
3.2 36 * cly- oy * 00.0000 2 000.0000
|
|
3.2 35 * sr2c oy * 00.0000 2 000.0000
|
|
3.2 34 * ayt oy * 00.0000 2 000.0000
|
|
3.2 24 * ay oy * 00.0000 2 000.0000
|
|
3.1 23 * sz oz * 00.0000 2 000.0000
|
|
3.1 23 * az oz * 00.0000 2 000.0000
|
|
3.1 23 * pz oz * 00.0000 2 000.0000
|
|
3.1 23 * ga oz * 00.0000 2 000.0000
|
|
3.1 23 * ge oz * 00.0000 2 000.0000
|
|
3.1 23 * tioc oz * 00.0000 2 000.0000
|
|
3.1 23 * titd oz * 00.0000 2 000.0000
|
|
3.1 23 * li+ oz * 00.0000 2 000.0000
|
|
3.2 24 * nac+ oy * 00.0000 2 000.0000
|
|
3.1 23 * na+ oz * 00.0000 2 000.0000
|
|
3.1 23 * k+ oz * 00.0000 2 000.0000
|
|
3.1 23 * rb+ oz * 00.0000 2 000.0000
|
|
3.1 23 * cs+ oz * 00.0000 2 000.0000
|
|
3.2 24 * mg2c oy * 00.0000 2 000.0000
|
|
3.3 25 * mn4c oy * 00.0000 2 000.0000
|
|
3.3 25 * mn3c oy * 00.0000 2 000.0000
|
|
3.3 25 * co2c oy * 00.0000 2 000.0000
|
|
3.3 25 * ni2c oy * 00.0000 2 000.0000
|
|
3.3 25 * lic+ oy * 00.0000 2 000.0000
|
|
3.1 23 * mg2+ oz * 00.0000 2 000.0000
|
|
3.1 23 * ca2+ oz * 00.0000 2 000.0000
|
|
3.1 23 * ba2+ oz * 00.0000 2 000.0000
|
|
3.1 23 * cu2+ oz * 00.0000 2 000.0000
|
|
3.2 24 * fe2c oy * 00.0000 2 000.0000
|
|
3.1 26 * f- oz * 00.0000 2 000.0000
|
|
3.1 23 * cl- oz * 00.0000 2 000.0000
|
|
3.1 23 * br- oz * 00.0000 2 000.0000
|
|
3.1 23 * i- oz * 00.0000 2 000.0000
|
|
3.1 23 * so4 oz * 00.0000 2 000.0000
|
|
3.2 24 * hocl oy * 00.0000 2 000.0000
|
|
3.2 27 * pd2+ oy * 00.0000 2 000.0000
|
|
3.4 30 * lioh o* * 00.0000 2 000.0000
|
|
3.4 30 * naoh o* * 00.0000 2 000.0000
|
|
3.4 30 * koh o* * 00.0000 2 000.0000
|
|
3.4 30 * foh o* * 00.0000 2 000.0000
|
|
3.4 30 * cloh o* * 00.0000 2 000.0000
|
|
3.4 33 * beoh o* * 00.0000 2 000.0000
|
|
3.0 22 * cp no * 10.0000 2 180.0000
|
|
1.0 1 * cp c' * 10.0000 2 180.0000
|
|
1.0 1 * c c * 1.4225 3 0.0000
|
|
1.0 1 * c c' * 0.0000 0 0.0000
|
|
1.0 1 * c n * 0.0000 0 0.0000
|
|
1.0 1 * c o * 0.3900 3 0.0000
|
|
1.0 1 * c of * 0.3900 3 0.0000
|
|
1.0 1 * c' n2 * 6.0000 2 180.0000
|
|
1.0 1 * cr n2 * 13.6000 2 180.0000
|
|
1.0 1 * n cr * 13.6000 2 180.0000
|
|
1.0 1 * c' o * 4.5000 2 180.0000
|
|
1.0 1 * cp cp * 12.0000 2 180.0000
|
|
1.0 1 * cp c * 0.0000 2 0.0000
|
|
1.9 17 cp cp c cp 0.6750 4 0.0000
|
|
1.0 1 * ct ct * 0.0000 0 0.0000
|
|
1.0 1 * c ct * 0.0000 0 0.0000
|
|
1.0 1 * c' ct * 0.0000 0 0.0000
|
|
1.0 1 * o ct * 0.0000 0 0.0000
|
|
1.0 1 * n ct * 0.0000 0 0.0000
|
|
1.0 1 * s ct * 0.0000 0 0.0000
|
|
1.0 1 * cp ct * 0.0000 0 0.0000
|
|
1.0 1 * ct nt * 0.0000 0 0.0000
|
|
1.3 5 * c nt * 0.0000 0 0.0000
|
|
1.3 5 * c' nt * 0.0000 0 0.0000
|
|
1.3 5 * o nt * 0.0000 0 0.0000
|
|
1.3 5 * n nt * 0.0000 0 0.0000
|
|
1.3 5 * s nt * 0.0000 0 0.0000
|
|
1.3 5 * cp nt * 0.0000 0 0.0000
|
|
1.0 1 * cp o * 1.5000 2 180.0000
|
|
1.9 16 cp cp o c 1.8000 2 180.0000
|
|
1.0 1 * cp of * 3.5000 2 180.0000
|
|
1.0 1 * c sh * 0.4200 3 0.0000
|
|
1.0 1 * c s * 0.4200 3 0.0000
|
|
1.0 1 * s s * 5.5000 2 0.0000
|
|
1.0 1 * n3 c * 0.8000 3 0.0000
|
|
1.0 1 * n2 c * 0.0000 0 0.0000
|
|
1.0 1 * cp np * 4.0000 2 180.0000
|
|
1.0 1 * cp n2 * 10.0000 2 180.0000
|
|
1.0 1 * cp n * 10.0000 2 180.0000
|
|
1.0 1 * p o * 0.7500 3 0.0000
|
|
1.0 1 * c= np * 4.0000 2 180.0000
|
|
2.0 19 * c=1 np * 4.0000 2 180.0000
|
|
2.0 19 * c=2 np * 4.0000 2 180.0000
|
|
1.0 1 * c= c= * 16.3000 2 180.0000
|
|
2.0 19 * c=1 c= * 16.3000 2 180.0000
|
|
2.0 19 * c=2 c= * 16.3000 2 180.0000
|
|
2.0 19 * c=1 c=1 * 16.3000 2 180.0000
|
|
2.0 19 * c=1 c=2 * 16.3000 2 180.0000
|
|
2.0 19 * c=2 c=2 * 16.3000 2 180.0000
|
|
1.0 1 * c= c * 1.2660 3 0.0000
|
|
2.0 19 * c=1 c * 1.2660 3 0.0000
|
|
2.0 19 * c=2 c * 1.2660 3 0.0000
|
|
1.0 1 * np c * 0.0000 0 0.0000
|
|
1.0 1 * c' c= * 1.8000 2 180.0000
|
|
2.0 19 * c' c=1 * 1.8000 2 180.0000
|
|
2.0 19 * c' c=2 * 1.8000 2 180.0000
|
|
1.3 6 * cs cp * 6.0000 2 180.0000
|
|
1.3 6 cs sp cs cp 12.0000 2 180.0000
|
|
1.3 6 cs sp cs h 3.9316 2 180.0000
|
|
1.3 6 sp cs cp cp 6.4517 2 180.0000
|
|
1.3 6 sp cs cp h 2.0000 2 180.0000
|
|
1.0 1 c c' n c 3.2000 2 180.0000
|
|
1.0 1 c c' n hn 1.2000 2 180.0000
|
|
1.0 1 o' c' n c 3.8000 2 180.0000
|
|
1.0 1 o' c' n hn 1.8000 2 180.0000
|
|
1.0 1 h c' n c 3.2000 2 180.0000
|
|
1.0 1 h c si c 0.4000 3 0.0000
|
|
1.0 1 h c si h 0.2800 3 0.0000
|
|
1.0 1 c si c si -1.7000 3 0.0000
|
|
1.0 1 h si c si 1.0000 3 0.0000
|
|
1.0 1 h c si o -0.1000 3 0.0000
|
|
1.0 1 c si o si 0.4000 3 0.0000
|
|
1.0 1 h si o si 1.0000 3 0.0000
|
|
1.0 1 si o si o 0.3000 3 0.0000
|
|
1.0 1 o si o c 0.1000 3 0.0000
|
|
1.0 1 h si o c -0.1000 3 0.0000
|
|
1.0 1 si o c h 0.7000 3 0.0000
|
|
! 1.6 12 $$ N$3 C$3 O$3 0.0000 0 0.0000
|
|
! 1.0 1 $$ C$1 C$1 $$ 1.4225 3 0.0000
|
|
! 1.0 1 $$ C$2 C$2 $$ 12.0000 2 180.0000
|
|
! 1.0 1 $$ C$3 C$3 $$ 16.3000 2 180.0000
|
|
! 1.0 1 $$ C$5 C$5 $$ 0.0000 2 180.0000
|
|
! 1.0 1 $$ C$1 C$5 $$ 0.0000 2 180.0000
|
|
! 1.0 1 $$ C$1 O$1 $$ 0.3900 3 0.0000
|
|
! 1.0 1 $$ C$1 N$1 $$ 0.3000 3 0.0000
|
|
! 1.0 1 $$ C$2 N$2 $$ 4.0000 2 180.0000
|
|
! 1.0 1 $$ C$3 N$3 $$ 16.3000 2 180.0000
|
|
! 1.0 1 $$ C$5 N$5 $$ 0.0000 2 180.0000
|
|
! 1.0 1 $$ C$1 S$1 $$ 0.4200 3 0.0000
|
|
! 1.0 1 $$ S$1 S$1 $$ 5.5000 2 0.0000
|
|
! 1.0 1 $$ O$1 O$1 $$ 0.3900 3 0.0000
|
|
! 1.0 1 $$ O$1 N$1 $$ 0.3900 3 0.0000
|
|
! 1.0 1 $$ O$1 P$1 $$ 0.7500 2 180.0000
|
|
! 1.0 1 $$ N$1 N$1 $$ 0.3000 3 0.0000
|
|
|
|
#angle-angle-torsion_1 cvff
|
|
|
|
> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
|
|
!Ver Ref I J K L K(Ang,Ang,Tor)
|
|
!---- --- ---- ---- ---- ---- --------------
|
|
1.0 1 * c c * -10.5000
|
|
1.0 1 * c c' * 0.0000
|
|
1.0 1 * c n * 0.0000
|
|
1.0 1 * c o * 0.0000
|
|
1.0 1 * c of * 0.0000
|
|
1.0 1 * c' n2 * 0.0000
|
|
1.0 1 * cr n2 * 0.0000
|
|
1.0 1 * n cr * 0.0000
|
|
1.0 1 * c' o * 0.0000
|
|
1.0 1 * cp cp * -8.5000
|
|
1.0 1 * cp c * 0.0000
|
|
1.0 1 * ct ct * 0.0000
|
|
1.0 1 * c ct * 0.0000
|
|
1.0 1 * c' ct * 0.0000
|
|
1.0 1 * o ct * 0.0000
|
|
1.0 1 * n ct * 0.0000
|
|
1.0 1 * s ct * 0.0000
|
|
1.0 1 * cp ct * 0.0000
|
|
1.0 1 * ct nt * 0.0000
|
|
1.0 1 * cp o * 0.0000
|
|
1.0 1 * cp of * 0.0000
|
|
1.0 1 * c sh * -10.5000
|
|
1.0 1 * c s * -10.5000
|
|
1.0 1 * s s * 0.0000
|
|
1.0 1 * n3 c * -10.5000
|
|
1.0 1 * n2 c * 0.0000
|
|
1.0 1 * cp np * 0.0000
|
|
1.0 1 * cp n2 * 0.0000
|
|
1.0 1 * cp n * 0.0000
|
|
1.0 1 * cp c' * 0.0000
|
|
1.0 1 * p o * 0.0000
|
|
1.0 1 * c= np * 0.0000
|
|
2.0 19 * c=1 np * 0.0000
|
|
2.0 19 * c=2 np * 0.0000
|
|
1.0 1 * c= c= * 0.0000
|
|
2.0 19 * c=1 c= * 0.0000
|
|
2.0 19 * c=2 c= * 0.0000
|
|
2.0 19 * c=1 c=1 * 0.0000
|
|
2.0 19 * c=1 c=2 * 0.0000
|
|
2.0 19 * c=2 c=2 * 0.0000
|
|
1.0 1 * c= c * 0.0000
|
|
2.0 19 * c=1 c * 0.0000
|
|
2.0 19 * c=2 c * 0.0000
|
|
1.0 1 * np c * 0.0000
|
|
1.0 1 * c' c= * 0.0000
|
|
2.0 19 * c' c=1 * 0.0000
|
|
2.0 19 * c' c=2 * 0.0000
|
|
1.3 6 * cs cp * -8.5000
|
|
1.3 6 cs sp cs cp -8.5000
|
|
1.3 6 cs sp cs h -8.5000
|
|
1.3 6 sp cs cp cp -8.5000
|
|
1.3 6 sp cs cp h -8.5000
|
|
1.0 1 c c' n c -8.0000
|
|
1.0 1 c c' n hn -12.0000
|
|
1.0 1 o' c' n c -8.0000
|
|
1.0 1 o' c' n hn -12.0000
|
|
1.0 1 h c' n c -8.0000
|
|
1.0 1 h c si c 0.0000
|
|
1.0 1 h c si h 0.0000
|
|
1.0 1 c si c si 0.0000
|
|
1.0 1 h si c si 0.0000
|
|
1.0 1 h c si o 0.0000
|
|
1.0 1 c si o si 0.0000
|
|
1.0 1 h si o si 0.0000
|
|
1.0 1 si o si o 0.0000
|
|
1.0 1 o si o c 0.0000
|
|
1.0 1 h si o c 0.0000
|
|
1.0 1 si o c h 0.0000
|
|
|
|
#out_of_plane cvff
|
|
|
|
> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
|
|
|
|
!Ver Ref I J K L Kchi n Chi0
|
|
!---- --- ---- ---- ---- ---- ------- ------ -------
|
|
3.0 22 c' cp cp cp 10.0000 2 180.0000
|
|
3.0 22 cp c' o' o' 10.0000 2 180.0000
|
|
3.0 22 cp no o' o' 10.0000 2 180.0000
|
|
3.0 22 cp cp cp no 10.0000 2 180.0000
|
|
1.0 1 c c' n o' 10.0000 2 180.0000
|
|
1.0 1 c' n c hn 0.0500 2 180.0000
|
|
1.0 1 c c' n2 o' 10.0000 2 180.0000
|
|
1.0 1 h c' n2 o' 10.0000 2 180.0000
|
|
1.0 1 hn n2 c' hn 0.0500 2 180.0000
|
|
1.0 1 c c' o' o' 11.6000 2 180.0000
|
|
1.0 1 h c' o' o' 11.6000 2 180.0000
|
|
1.0 1 c' n c c 0.0500 2 180.0000
|
|
1.0 1 h c' o' n 0.0500 2 180.0000
|
|
1.0 1 cp cp cp h 0.3700 2 180.0000
|
|
1.0 1 cp cp cp c 0.3700 2 180.0000
|
|
1.0 1 cp cp cp cp 0.3700 2 180.0000
|
|
1.0 1 cp cp cp o' 0.0000 2 180.0000
|
|
1.0 1 cp cp h np 0.3700 2 180.0000
|
|
1.0 1 h cp np np 0.3700 2 180.0000
|
|
1.0 1 cp cp cp np 0.3700 2 180.0000
|
|
1.0 1 n2 cp np np 0.3700 2 180.0000
|
|
1.0 1 cp n2 hn hn 0.0000 2 180.0000
|
|
1.0 1 n c' n2 n2 10.0000 2 180.0000
|
|
1.0 1 hn np cp cp 0.3700 2 180.0000
|
|
1.0 1 c cp cp np 0.3700 2 180.0000
|
|
1.0 1 n2 cp cp np 0.3700 2 180.0000
|
|
1.0 1 c= c' n2 o' 10.0000 2 180.0000
|
|
1.0 1 c c= c' c= 11.1000 2 180.0000
|
|
1.0 1 h c= np c= 11.1000 2 180.0000
|
|
1.0 1 h c= c c= 11.1000 2 180.0000
|
|
1.0 1 c np cp cp 0.3700 2 180.0000
|
|
1.0 1 cp cp np np 0.3700 2 180.0000
|
|
1.3 6 sp cs cp h 2.9998 2 180.0000
|
|
1.3 6 cp cp cs h 0.3700 2 180.0000
|
|
1.3 7 h c' s' h 7.5300 2 180.0000
|
|
1.3 7 c c' c s' 7.5300 2 180.0000
|
|
|
|
#out_of_plane-out_of_plane cvff
|
|
|
|
> E = Koo * Chi * Chi'
|
|
|
|
!Ver Ref I J K L Koo
|
|
!---- --- ---- ---- ---- ---- -------
|
|
1.0 1 c c' n o' 0.0100
|
|
1.0 1 c' n c hn 0.0100
|
|
1.0 1 c c' n2 o' 0.0100
|
|
1.0 1 h c' n2 o' 0.0100
|
|
1.0 1 hn n2 c' hn 0.0100
|
|
1.0 1 c c' o' o' 0.0000
|
|
1.0 1 h c' o' o' 0.0000
|
|
1.0 1 c' n c c 0.0000
|
|
1.0 1 h c' o' n 0.0000
|
|
1.0 1 cp cp cp h 0.0000
|
|
1.0 1 cp cp cp c 0.0000
|
|
1.0 1 cp cp cp cp 0.0000
|
|
1.0 1 cp cp cp o' 0.0000
|
|
1.0 1 cp cp h np 0.0000
|
|
1.0 1 h cp np np 0.0000
|
|
1.0 1 cp cp cp np 0.0000
|
|
1.0 1 n2 cp np np 0.0000
|
|
1.0 1 cp n2 hn hn 0.0000
|
|
1.0 1 n c' n2 n2 0.0100
|
|
1.0 1 hn np cp cp 0.0000
|
|
1.0 1 c cp cp np 0.0000
|
|
1.0 1 n2 cp cp np 0.0000
|
|
1.0 1 c= c' n2 o' 0.0100
|
|
1.0 1 c c= c' c= 0.0000
|
|
1.0 1 h c= np c= 0.0000
|
|
1.0 1 h c= c c= 0.0000
|
|
1.0 1 c np cp cp 0.0000
|
|
1.0 1 cp cp np np 0.0000
|
|
1.3 6 sp cs cp h 0.0000
|
|
1.3 6 cp cp cs h 0.0000
|
|
|
|
#angle-angle cvff
|
|
|
|
> E = K * (Theta - Theta0) * (Theta' - Theta0')
|
|
|
|
! J' I' K'
|
|
!Ver Ref I J K K
|
|
!---- --- ---- ---- ---- ---- -------
|
|
1.0 1 c c c c -7.9000
|
|
1.0 1 h c h h 0.0000
|
|
1.0 1 h c h c 0.0000
|
|
1.0 1 h c c h -7.9000
|
|
1.0 1 h c c c -7.9000
|
|
1.0 1 c c h c 0.0000
|
|
1.0 1 h c h c' 0.0000
|
|
1.0 1 h c c' h -7.5000
|
|
1.0 1 c' n hn c 0.0000
|
|
1.0 1 c' n c hn -7.5000
|
|
1.0 1 c n c' hn 0.0000
|
|
1.0 1 c c n h -7.9000
|
|
1.0 1 c c h n -7.9000
|
|
1.0 1 h c c n -7.9000
|
|
1.0 1 c c c' h -7.9000
|
|
1.0 1 c c h c' 0.0000
|
|
1.0 1 c' c c h -7.9000
|
|
1.0 1 n c h c' -7.9000
|
|
1.0 1 n c c' h -7.9000
|
|
1.0 1 c' c n h -7.9000
|
|
1.0 1 n c c c' -7.9000
|
|
1.0 1 n c c' c -7.9000
|
|
1.0 1 c c n c' -7.9000
|
|
1.0 1 c c' o' n 0.0000
|
|
1.0 1 c c' n o' -7.5000
|
|
1.0 1 n c' c o' 0.0000
|
|
1.0 1 h c n h -7.5000
|
|
1.0 1 h c h n 0.0000
|
|
1.0 1 h c o h 0.0000
|
|
1.0 1 h c h o 0.0000
|
|
1.0 1 h c c o 0.0000
|
|
1.0 1 h c o c 0.0000
|
|
1.0 1 c c h o 0.0000
|
|
1.0 1 c c c o 0.0000
|
|
1.0 1 c c o c 0.0000
|
|
1.0 1 hn n c' hn 0.0000
|
|
1.0 1 hn n hn c' 0.0000
|
|
1.0 1 c c' o' o 0.0000
|
|
1.0 1 c c' o o' 0.0000
|
|
1.0 1 o c' c o' 0.0000
|
|
1.0 1 o' c' h o 0.0000
|
|
1.0 1 h c' o' o 0.0000
|
|
1.0 1 h c' o o' 0.0000
|
|
1.0 1 h c' o- o- 0.0000
|
|
1.0 1 o- c' h o- 0.0000
|
|
1.0 1 c c' o- o- 0.0000
|
|
1.0 1 o- c' c o- 0.0000
|
|
1.0 1 c' n c c 10.0000
|
|
1.0 1 c n c' c 10.0000
|
|
1.0 1 h c' o' n 0.0000
|
|
1.0 1 o' c' n h 0.0000
|
|
1.0 1 o' c' h n 0.0000
|
|
1.0 1 cp cp h cp 14.0000
|
|
1.0 1 cp cp cp h 10.0000
|
|
1.0 1 cp c h h 0.0000
|
|
1.0 1 h c cp h -7.9000
|
|
1.0 1 cp cp c cp 0.0000
|
|
1.0 1 c cp cp cp 0.0000
|
|
1.0 1 cp c c h -7.9000
|
|
1.0 1 h c cp c -7.9000
|
|
1.0 1 cp c h c 0.0000
|
|
1.0 1 cp cp cp o 0.0000
|
|
1.0 1 cp cp o cp 0.0000
|
|
1.0 1 h c s h -10.0000
|
|
1.0 1 h c sh h -10.0000
|
|
1.0 1 s c h h 0.0000
|
|
1.0 1 sh c h h 0.0000
|
|
1.0 1 h c s c 0.0000
|
|
1.0 1 h c sh c 0.0000
|
|
1.0 1 c c h s 0.0000
|
|
1.0 1 c c h sh 0.0000
|
|
1.0 1 h c c s 0.0000
|
|
1.0 1 h c c sh 0.0000
|
|
1.0 1 c c h n3 0.0000
|
|
1.0 1 hn n3 hn hn 0.0000
|
|
1.0 1 c c n3 h 0.0000
|
|
1.0 1 h c c n3 0.0000
|
|
1.0 1 h c h n3 0.0000
|
|
1.0 1 h c n3 h 0.0000
|
|
1.0 1 c n3 c hn 0.0000
|
|
1.0 1 c n3 hn c 0.0000
|
|
1.0 1 c n hn hn 0.0000
|
|
1.0 1 hn n c hn 0.0000
|
|
1.0 1 c n3 hn hn 0.0000
|
|
1.0 1 hn n3 c hn 0.0000
|
|
1.0 1 c n3 c c 0.0000
|
|
1.0 1 h cp cp np 0.0000
|
|
1.0 1 h cp np cp 0.0000
|
|
1.0 1 cp cp h np 0.0000
|
|
1.0 1 np cp h np 0.0000
|
|
1.0 1 np cp np h 0.0000
|
|
1.0 1 cp np hn cp 0.0000
|
|
1.0 1 cp np cp hn 0.0000
|
|
1.0 1 cp cp h c5 0.0000
|
|
1.0 1 h cp cp c5 0.0000
|
|
1.0 1 h cp c5 cp 0.0000
|
|
1.0 1 c5 c5 c5 cp 0.0000
|
|
1.0 1 c5 c5 cp c5 0.0000
|
|
1.0 1 np c5 cp c5 0.0000
|
|
1.0 1 cp c5 np c5 0.0000
|
|
1.0 1 cp c5 c5 np 0.0000
|
|
1.0 1 hn np c5 c5 0.0000
|
|
1.0 1 c5 np hn c5 0.0000
|
|
1.0 1 h c5 np c5 0.0000
|
|
1.0 1 np c5 h c5 0.0000
|
|
1.0 1 h c5 c5 np 0.0000
|
|
1.0 1 h c5 c5 c5 0.0000
|
|
1.0 1 c5 c5 h c5 0.0000
|
|
1.0 1 h c c c5 0.0000
|
|
1.0 1 h c c5 c 0.0000
|
|
1.0 1 c c h c5 0.0000
|
|
1.0 1 h c c5 h 0.0000
|
|
1.0 1 h c h c5 0.0000
|
|
1.0 1 c5 c5 c c5 0.0000
|
|
1.0 1 c c5 c5 c5 0.0000
|
|
1.0 1 np c5 c c5 0.0000
|
|
1.0 1 c c5 np c5 0.0000
|
|
1.0 1 c c5 c5 np 0.0000
|
|
1.0 1 h c5 np np 0.0000
|
|
1.0 1 np c5 h np 0.0000
|
|
1.0 1 n c' n n 0.0000
|
|
1.0 1 np cp np n 0.0000
|
|
1.0 1 np cp n np -8.0000
|
|
1.0 1 cp n hn hn 0.0000
|
|
1.0 1 hn n cp hn -8.0000
|
|
1.0 1 c c n3 c' -7.9000
|
|
1.0 1 c c c' n3 -7.9000
|
|
1.0 1 c' c c n3 -7.9000
|
|
1.0 1 h c n3 c' -7.9000
|
|
1.0 1 h c c' n3 -7.9000
|
|
1.0 1 c' c h n3 -7.9000
|
|
1.0 1 n cp np cp 0.0000
|
|
1.0 1 n cp cp np 0.0000
|
|
1.0 1 cp cp n np 0.0000
|
|
1.0 1 h c cp cp 0.0000
|
|
1.0 1 cp c h cp 0.0000
|
|
1.0 1 o' c' n c= 0.0000
|
|
1.0 1 o' c' c= n 0.0000
|
|
1.0 1 n c' o' c= 0.0000
|
|
1.0 1 c c= c' c= 0.0000
|
|
1.0 1 c' c= c c= 0.0000
|
|
1.0 1 c c= c= c' 0.0000
|
|
1.0 1 h c c= c= 0.0000
|
|
1.0 1 h c c= h 0.0000
|
|
1.0 1 c= c h c= 0.0000
|
|
1.0 1 h c h c= 0.0000
|
|
1.0 1 h c= c= np 0.0000
|
|
1.0 1 np c= h c= 0.0000
|
|
1.0 1 h c= np c= 0.0000
|
|
1.0 1 h c= c c= 0.0000
|
|
1.0 1 h c= c= c 0.0000
|
|
1.0 1 c c= h c= 0.0000
|
|
1.0 1 c np c= c= 0.0000
|
|
1.0 1 c= np c c= 0.0000
|
|
1.0 1 h c n c= 0.0000
|
|
1.0 1 c= c h n 0.0000
|
|
1.0 1 c' c n c= 0.0000
|
|
1.0 1 h c c= n 0.0000
|
|
1.0 1 c' c c= n 0.0000
|
|
1.0 1 c= c c' n 0.0000
|
|
1.0 1 c' c h c= 0.0000
|
|
1.0 1 h c c= c' 0.0000
|
|
1.0 1 h c c' c= 0.0000
|
|
1.0 1 c c np o 0.0000
|
|
1.0 1 h c np c 0.0000
|
|
1.0 1 o c c np 0.0000
|
|
1.0 1 h c c np 0.0000
|
|
1.0 1 h c np o 0.0000
|
|
1.0 1 c c o np 0.0000
|
|
1.0 1 h c o np 0.0000
|
|
1.0 1 c c h np 0.0000
|
|
1.0 1 o c h np 0.0000
|
|
1.0 1 c5 np c c5 0.0000
|
|
1.0 1 c np c5 c5 0.0000
|
|
1.0 1 np c5 c5 c5 0.0000
|
|
1.0 1 np c5 np c5 0.0000
|
|
1.0 1 n cp np c5 0.0000
|
|
1.0 1 np cp n c5 0.0000
|
|
1.0 1 n cp c5 np 0.0000
|
|
1.0 1 np c5 c5 np 0.0000
|
|
1.0 1 o- p o o- 0.0000
|
|
1.0 1 o p o- o- 0.0000
|
|
1.0 1 o- p o- o- 0.0000
|
|
1.0 1 h p o- o- 30.0000
|
|
1.0 1 o- p h o- 30.0000
|
|
1.0 1 o' p o o 0.0000
|
|
1.0 1 o' p o o' 0.0000
|
|
1.0 1 o p o' o 0.0000
|
|
1.0 1 o' p o' o 0.0000
|
|
|
|
|
|
|
|
#morse_bond cvff_auto
|
|
|
|
> E = D * (1 - exp(-ALPHA*(R - R0)))^2
|
|
|
|
!Ver Ref I J R0 D ALPHA
|
|
!---- --- ---- ---- ------- -------- -------
|
|
2.0 18 c3m_ c3m_ 1.5100 88.0000 1.9150
|
|
2.0 18 c3m_ c4m_ 1.5260 88.0000 1.9150
|
|
2.0 18 c3m_ c_ 1.5260 88.0000 1.9150
|
|
2.0 18 c3m_ c'_ 1.5200 76.0000 1.9300
|
|
2.0 18 c3m_ cp_ 1.5100 76.0000 1.9300
|
|
2.0 18 c3m_ c=_ 1.5000 80.7000 2.0000
|
|
2.0 18 c3m_ c=_1 1.5000 80.7000 2.0000
|
|
2.0 18 c3m_ c=_2 1.5000 80.7000 2.0000
|
|
2.0 18 c3m_ c=_3 1.5000 80.7000 2.0000
|
|
2.0 18 c3m_ ct_ 1.4000 85.0000 2.0000
|
|
2.0 18 c3m_ na_ 1.4700 68.0000 2.2900
|
|
2.0 18 c3m_ n3m_ 1.4850 68.0000 2.2900
|
|
2.0 18 c3m_ n4m_ 1.4700 68.0000 2.2900
|
|
2.0 18 c3m_ n_ 1.4600 72.0000 2.2900
|
|
2.0 18 c3m_ np_ 1.4750 84.2000 2.0000
|
|
2.0 18 c3m_ n=_ 1.4750 84.2000 2.0000
|
|
2.0 18 c3m_ n=_1 1.4750 84.2000 2.0000
|
|
2.0 18 c3m_ n=_2 1.4750 84.2000 2.0000
|
|
2.0 18 c3m_ n=_3 1.4750 84.2000 2.0000
|
|
2.0 18 c3m_ n+_ 1.4620 67.7209 2.0000
|
|
2.0 18 c3m_ o_ 1.4250 68.3000 2.0000
|
|
2.0 18 c3m_ o'_ 1.3800 79.7371 2.0000
|
|
2.0 18 c3m_ o3e_ 1.4340 68.3000 2.0000
|
|
2.0 18 c3m_ o4e_ 1.4250 68.3000 2.0000
|
|
2.0 18 c3m_ op_ 1.3800 86.6371 2.0000
|
|
2.0 18 c3m_ s_ 1.8000 57.0000 2.0000
|
|
2.0 18 c3m_ sp_ 1.7700 60.6331 2.0000
|
|
2.0 18 c3m_ s'_ 1.7700 64.3331 2.0000
|
|
2.0 18 c3m_ s3e_ 1.8000 57.0000 2.0000
|
|
2.0 18 c3m_ s4e_ 1.8000 57.0000 2.0000
|
|
2.0 18 c3m_ h_ 1.1050 108.6000 1.7710
|
|
2.0 18 c3m_ p_ 1.7500 62.2836 2.0000
|
|
2.0 18 c3m_ f_ 1.3630 124.0000 2.0000
|
|
2.0 18 c3m_ cl_ 1.7610 78.5000 2.0000
|
|
2.0 18 c3m_ br_ 1.9200 55.9000 2.0000
|
|
2.0 18 c3m_ si_ 1.8090 59.5000 2.0000
|
|
2.0 18 c3m_ i_ 2.1200 50.0000 2.0000
|
|
2.0 18 c4m_ c4m_ 1.5520 88.0000 1.9150
|
|
2.0 18 c4m_ c_ 1.5260 88.0000 1.9150
|
|
2.0 18 c4m_ c'_ 1.5200 76.0000 1.9300
|
|
2.0 18 c4m_ cp_ 1.5100 76.0000 1.9300
|
|
2.0 18 c4m_ c=_ 1.5000 80.7000 2.0000
|
|
2.0 18 c4m_ c=_1 1.5000 80.7000 2.0000
|
|
2.0 18 c4m_ c=_2 1.5000 80.7000 2.0000
|
|
2.0 18 c4m_ c=_3 1.5000 80.7000 2.0000
|
|
2.0 18 c4m_ ct_ 1.4000 85.0000 2.0000
|
|
2.0 18 c4m_ na_ 1.4700 68.0000 2.2900
|
|
2.0 18 c4m_ n3m_ 1.4700 68.0000 2.2900
|
|
2.0 18 c4m_ n4m_ 1.4670 68.0000 2.2900
|
|
2.0 18 c4m_ n_ 1.4600 72.0000 2.2900
|
|
2.0 18 c4m_ np_ 1.4750 84.2000 2.0000
|
|
2.0 18 c4m_ n=_ 1.4750 84.2000 2.0000
|
|
2.0 18 c4m_ n=_1 1.4750 84.2000 2.0000
|
|
2.0 18 c4m_ n=_2 1.4750 84.2000 2.0000
|
|
2.0 18 c4m_ n=_3 1.4750 84.2000 2.0000
|
|
2.0 18 c4m_ n+_ 1.4620 67.7209 2.0000
|
|
2.0 18 c4m_ o_ 1.4250 68.3000 2.0000
|
|
2.0 18 c4m_ o'_ 1.3800 79.7371 2.0000
|
|
2.0 18 c4m_ o3e_ 1.4250 68.3000 2.0000
|
|
2.0 18 c4m_ o4e_ 1.4462 68.3000 2.0000
|
|
2.0 18 c4m_ op_ 1.3800 86.6371 2.0000
|
|
2.0 18 c4m_ s_ 1.8000 57.0000 2.0000
|
|
2.0 18 c4m_ sp_ 1.7700 60.6331 2.0000
|
|
2.0 18 c4m_ s'_ 1.7700 64.3331 2.0000
|
|
2.0 18 c4m_ s3e_ 1.8000 57.0000 2.0000
|
|
2.0 18 c4m_ s4e_ 1.8470 57.0000 2.0000
|
|
2.0 18 c4m_ h_ 1.1050 108.6000 1.7710
|
|
2.0 18 c4m_ p_ 1.7500 62.2836 2.0000
|
|
2.0 18 c4m_ f_ 1.3630 124.0000 2.0000
|
|
2.0 18 c4m_ cl_ 1.7610 78.5000 2.0000
|
|
2.0 18 c4m_ br_ 1.9200 55.9000 2.0000
|
|
2.0 18 c4m_ si_ 1.8090 59.5000 2.0000
|
|
2.0 18 c4m_ i_ 2.1200 50.0000 2.0000
|
|
2.0 18 c_ n3m_ 1.4700 68.0000 2.2900
|
|
2.0 18 c_ n4m_ 1.4700 68.0000 2.2900
|
|
2.0 18 c'_ n3m_ 1.4460 68.0000 2.0000
|
|
2.0 18 c'_ n4m_ 1.4000 83.0000 2.0000
|
|
2.0 18 c'_ s3e_ 1.7700 58.0627 1.7361
|
|
2.0 18 c'_ s4e_ 1.7700 58.0627 1.7361
|
|
2.0 18 cp_ n3m_ 1.4200 70.0000 2.0000
|
|
2.0 18 cp_ n4m_ 1.4200 70.0000 2.0000
|
|
2.0 18 cp_ s3e 1.7300 57.0000 2.0000
|
|
2.0 18 cp_ s4e 1.7300 57.0000 2.0000
|
|
2.0 18 c=_ n3m_ 1.4370 68.4292 2.0000
|
|
2.0 18 c=_ n4m_ 1.4370 68.4292 2.0000
|
|
2.0 18 c=_1 n3m_ 1.4370 68.4292 2.0000
|
|
2.0 18 c=_1 n4m_ 1.4370 68.4292 2.0000
|
|
2.0 18 c=_2 n3m_ 1.4370 68.4292 2.0000
|
|
2.0 18 c=_2 n4m_ 1.4370 68.4292 2.0000
|
|
2.0 18 c=_3 n3m_ 1.4370 68.4292 2.0000
|
|
2.0 18 c=_3 n4m_ 1.4370 68.4292 2.0000
|
|
2.0 18 c=_ s3e_ 1.7750 63.7360 2.0000
|
|
2.0 18 c=_ s4e_ 1.7750 63.7360 2.0000
|
|
2.0 18 c=_1 s3e_ 1.7750 63.7360 2.0000
|
|
2.0 18 c=_1 s4e_ 1.7750 63.7360 2.0000
|
|
2.0 18 c=_2 s3e_ 1.7750 63.7360 2.0000
|
|
2.0 18 c=_2 s4e_ 1.7750 63.7360 2.0000
|
|
2.0 18 c=_3 s3e_ 1.7750 63.7360 2.0000
|
|
2.0 18 c=_3 s4e_ 1.7750 63.7360 2.0000
|
|
2.0 18 ct_ n3m_ 1.3820 71.7024 2.0000
|
|
2.0 18 ct_ n4m_ 1.3820 71.7024 2.0000
|
|
2.0 18 ct_ s3e_ 1.7200 67.8582 2.0000
|
|
2.0 18 ct_ s4e_ 1.7200 67.8582 2.0000
|
|
2.0 18 na_ n3m_ 1.3940 55.2000 2.0000
|
|
2.0 18 na_ n4m_ 1.3940 55.2000 2.0000
|
|
2.0 18 na_ s3e_ 1.7320 51.7351 2.0000
|
|
2.0 18 na_ s4e_ 1.7320 51.7351 2.0000
|
|
2.0 18 n3m_ n3m_ 1.3940 55.2000 2.0000
|
|
2.0 18 n3m_ n4m_ 1.3940 55.2000 2.0000
|
|
2.0 18 n3m_ n_ 1.3670 55.4242 2.0000
|
|
2.0 18 n3m_ np_ 1.3670 68.6242 2.0000
|
|
2.0 18 n3m_ n=_ 1.3670 68.6242 2.0000
|
|
2.0 18 n3m_ n=_1 1.3670 68.6242 2.0000
|
|
2.0 18 n3m_ n=_2 1.3670 68.6242 2.0000
|
|
2.0 18 n3m_ n=_3 1.3670 68.6242 2.0000
|
|
2.0 18 n3m_ n+_ 1.3940 52.7898 2.0000
|
|
2.0 18 n3m_ o_ 1.3250 75.3375 2.0000
|
|
2.0 18 n3m_ op_ 1.3120 68.5440 2.0000
|
|
2.0 18 n3m_ o'_ 1.3120 61.6440 2.0000
|
|
2.0 18 n3m_ s_ 1.7320 51.7351 2.0000
|
|
2.0 18 n3m_ sp_ 1.7020 47.7438 2.0000
|
|
2.0 18 n3m_ s'_ 1.7020 51.4438 2.0000
|
|
2.0 18 n3m_ s3e_ 1.7320 51.7351 2.0000
|
|
2.0 18 n3m_ s4e_ 1.7320 51.7351 2.0000
|
|
2.0 18 n3m_ p_ 1.6820 52.6350 2.0000
|
|
2.0 18 n3m_ h_ 1.0260 88.0000 2.2800
|
|
2.0 18 n3m_ f_ 1.3520 50.2463 2.0000
|
|
2.0 18 n3m_ cl_ 1.6890 56.6065 2.0000
|
|
2.0 18 n3m_ br_ 1.8370 50.9585 2.0000
|
|
2.0 18 n3m_ i_ 2.0230 46.0026 2.0000
|
|
2.0 18 n3m_ si_ 1.7920 51.1059 2.0000
|
|
2.0 18 n4m_ n4m_ 1.3940 55.2000 2.0000
|
|
2.0 18 n4m_ n_ 1.3670 55.4242 2.0000
|
|
2.0 18 n4m_ np_ 1.3670 68.6242 2.0000
|
|
2.0 18 n4m_ n=_ 1.3670 68.6242 2.0000
|
|
2.0 18 n4m_ n=_1 1.3670 68.6242 2.0000
|
|
2.0 18 n4m_ n=_2 1.3670 68.6242 2.0000
|
|
2.0 18 n4m_ n=_3 1.3670 68.6242 2.0000
|
|
2.0 18 n4m_ n+_ 1.3940 52.7898 2.0000
|
|
2.0 18 n4m_ o_ 1.3250 75.3375 2.0000
|
|
2.0 18 n4m_ op_ 1.3120 68.5440 2.0000
|
|
2.0 18 n4m_ o'_ 1.3120 61.6440 2.0000
|
|
2.0 18 n4m_ s_ 1.7320 51.7351 2.0000
|
|
2.0 18 n4m_ sp_ 1.7020 47.7438 2.0000
|
|
2.0 18 n4m_ s'_ 1.7020 51.4438 2.0000
|
|
2.0 18 n4m_ s3e_ 1.7320 51.7351 2.0000
|
|
2.0 18 n4m_ s4e_ 1.7320 51.7351 2.0000
|
|
2.0 18 n4m_ p_ 1.6820 52.6350 2.0000
|
|
2.0 18 n4m_ h_ 1.0260 88.0000 2.2800
|
|
2.0 18 n4m_ f_ 1.3520 50.2463 2.0000
|
|
2.0 18 n4m_ cl_ 1.6890 56.6065 2.0000
|
|
2.0 18 n4m_ br_ 1.8370 50.9585 2.0000
|
|
2.0 18 n4m_ i_ 2.0230 46.0026 2.0000
|
|
2.0 18 n4m_ si_ 1.7920 51.1059 2.0000
|
|
2.0 18 n_ s3e_ 1.7050 52.6552 2.0000
|
|
2.0 18 n_ s4e_ 1.7050 52.6552 2.0000
|
|
2.0 18 np_ s3e_ 1.7050 65.8552 2.0000
|
|
2.0 18 np_ s4e_ 1.7050 65.8552 2.0000
|
|
2.0 18 n=_ s3e_ 1.7050 65.8552 2.0000
|
|
2.0 18 n=_ s4e_ 1.7050 65.8552 2.0000
|
|
2.0 18 n=_1 s3e_ 1.7050 65.8552 2.0000
|
|
2.0 18 n=_1 s4e_ 1.7050 65.8552 2.0000
|
|
2.0 18 n=_2 s3e_ 1.7050 65.8552 2.0000
|
|
2.0 18 n=_2 s4e_ 1.7050 65.8552 2.0000
|
|
2.0 18 n=_3 s3e_ 1.7050 65.8552 2.0000
|
|
2.0 18 n=_3 s4e_ 1.7050 65.8552 2.0000
|
|
2.0 18 o_ s3e_ 1.6930 72.0212 2.0000
|
|
3.4 33 o_ beoh_ 1.4000 5.7634 1.0000
|
|
2.0 18 o_ s4e_ 1.6930 72.0212 2.0000
|
|
2.0 18 op_ s3e_ 1.6800 66.6937 2.0000
|
|
2.0 18 op_ s4e_ 1.6800 66.6937 2.0000
|
|
2.0 18 o'_ s3e_ 1.6500 59.8936 2.0000
|
|
2.0 18 o'_ s4e_ 1.6500 59.8936 2.0000
|
|
2.0 18 s_ s3e_ 2.1000 40.0000 2.0000
|
|
2.0 18 s_ s4e_ 2.1000 40.0000 2.0000
|
|
2.0 18 sp_ s3e_ 2.0400 43.7815 2.0000
|
|
2.0 18 sp_ s4e_ 2.0400 43.7815 2.0000
|
|
2.0 18 s'_ s3e_ 2.0400 47.4815 2.0000
|
|
2.0 18 s'_ s4e_ 2.0400 47.4815 2.0000
|
|
2.0 18 s3e_ s3e_ 2.0000 45.0000 2.0000
|
|
2.0 18 s3e_ s4e_ 2.0000 45.0000 2.0000
|
|
2.0 18 s3e_ p_ 2.0200 46.7198 2.0000
|
|
2.0 18 s3e_ h_ 1.3300 87.5000 1.7700
|
|
2.0 18 s3e_ f_ 1.6900 51.2046 2.0000
|
|
2.0 18 s3e_ cl_ 2.0270 53.0203 2.0000
|
|
2.0 18 s3e_ br_ 2.1750 46.9709 2.0000
|
|
2.0 18 s3e_ i_ 2.3610 41.9406 2.0000
|
|
2.0 18 s3e_ si_ 2.1300 44.3232 2.0000
|
|
2.0 18 s4e_ s4e_ 2.0000 45.0000 2.0000
|
|
2.0 18 s4e_ p_ 2.0200 46.7198 2.0000
|
|
2.0 18 s4e_ h_ 1.3300 87.5000 1.7700
|
|
2.0 18 s4e_ f_ 1.6900 51.2046 2.0000
|
|
2.0 18 s4e_ cl_ 2.0270 53.0203 2.0000
|
|
2.0 18 s4e_ br_ 2.1750 46.9709 2.0000
|
|
2.0 18 s4e_ i_ 2.3610 41.9406 2.0000
|
|
2.0 18 s4e_ si_ 2.1300 44.3232 2.0000
|
|
2.0 18 c_ c_ 1.5260 88.0000 1.9150
|
|
2.0 18 c_ c'_ 1.5200 76.0000 1.9300
|
|
2.0 18 c_ cp_ 1.5100 76.0000 1.9300
|
|
2.0 18 c_ c=_ 1.5000 80.7000 2.0000
|
|
2.0 18 c_ c=_1 1.5000 80.7000 2.0000
|
|
2.0 18 c_ c=_2 1.5000 80.7000 2.0000
|
|
2.0 18 c_ c=_3 1.5000 80.7000 2.0000
|
|
2.0 18 c_ ct_ 1.4000 85.0000 2.0000
|
|
2.0 18 c_ na_ 1.4700 68.0000 2.2900
|
|
2.0 18 c_ n_ 1.4600 72.0000 2.2900
|
|
2.0 18 c_ np_ 1.4750 84.2000 2.0000
|
|
2.0 18 c_ n=_ 1.4750 84.2000 2.0000
|
|
2.0 18 c_ n=_1 1.4750 84.2000 2.0000
|
|
2.0 18 c_ n=_2 1.4750 84.2000 2.0000
|
|
2.0 18 c_ n=_3 1.4750 84.2000 2.0000
|
|
2.0 18 c_ n+_ 1.4620 67.7209 2.0000
|
|
2.0 18 c_ o_ 1.4250 68.3000 2.0000
|
|
2.0 18 c_ op_ 1.3800 86.6371 2.0000
|
|
2.0 18 c_ o'_ 1.3800 79.7371 2.0000
|
|
2.0 18 c_ s_ 1.8000 57.0000 2.0000
|
|
2.0 18 c_ sp_ 1.7700 60.6331 2.0000
|
|
2.0 18 c_ s'_ 1.7700 64.3331 2.0000
|
|
2.0 18 c_ h_ 1.1050 108.6000 1.7710
|
|
2.0 18 c_ p_ 1.7500 62.2836 2.0000
|
|
2.0 18 c_ f_ 1.3630 124.0000 2.0000
|
|
2.0 18 c_ cl_ 1.7610 78.5000 2.0000
|
|
2.0 18 c_ br_ 1.9200 55.9000 2.0000
|
|
2.0 18 c_ si_ 1.8090 59.5000 2.0000
|
|
2.0 18 c_ i_ 2.1200 50.0000 2.0000
|
|
2.0 18 c'_ c'_ 1.5000 66.6000 2.0000
|
|
2.0 18 c'_ cp_ 1.5000 71.0829 2.0000
|
|
2.0 18 c'_ c=_ 1.5000 80.7000 2.0000
|
|
2.0 18 c'_ c=_1 1.5000 80.7000 2.0000
|
|
2.0 18 c'_ c=_2 1.5000 80.7000 2.0000
|
|
2.0 18 c'_ c=_3 1.5000 80.7000 2.0000
|
|
2.0 18 c'_ ct_ 1.4200 77.7873 2.0000
|
|
2.0 18 c'_ n_ 1.3600 97.0000 2.0000
|
|
2.0 18 c'_ n=_ 1.4050 74.0749 2.0000
|
|
2.0 18 c'_ n=_1 1.4050 74.0749 2.0000
|
|
2.0 18 c'_ n=_2 1.4050 74.0749 2.0000
|
|
2.0 18 c'_ n=_3 1.4050 74.0749 2.0000
|
|
2.0 18 c'_ np_ 1.4050 74.0749 2.0000
|
|
2.0 18 c'_ o_ 1.3400 100.0000 2.0000
|
|
2.0 18 c'_ o'_ 1.2200 145.0000 2.0600
|
|
2.0 18 c'_ o-_ 1.2500 135.0000 2.0600
|
|
2.0 18 c'_ op_ 1.3500 73.5252 2.0000
|
|
2.0 18 c'_ s_ 1.7700 58.0627 1.7361
|
|
2.0 18 c'_ s'_ 1.6110 169.3000 1.7361
|
|
2.0 18 c'_ s-_ 1.6800 93.0000 1.7361
|
|
2.0 18 c'_ sp_ 1.7400 53.8383 2.0000
|
|
2.0 18 c'_ h_ 1.1050 108.6000 1.7710
|
|
2.0 18 c'_ p_ 1.7200 60.3455 2.0000
|
|
2.0 18 c'_ f_ 1.3900 54.4273 2.0000
|
|
2.0 18 c'_ cl_ 1.7270 62.4647 2.0000
|
|
2.0 18 c'_ br_ 1.8750 57.0702 2.0000
|
|
2.0 18 c'_ si_ 1.8300 59.8388 2.0000
|
|
2.0 18 c'_ i_ 2.0610 52.1506 2.0000
|
|
2.0 18 cp_ cp_ 1.3900 120.0000 2.0000
|
|
2.0 18 cp_ c=_ 1.5000 80.7000 2.0000
|
|
2.0 18 cp_ c=_1 1.5000 80.7000 2.0000
|
|
2.0 18 cp_ c=_2 1.5000 80.7000 2.0000
|
|
2.0 18 cp_ c=_3 1.5000 80.7000 2.0000
|
|
2.0 18 cp_ ct_ 1.4000 80.4179 2.0000
|
|
2.0 18 cp_ na_ 1.4120 64.4438 2.0000
|
|
2.0 18 cp_ n_ 1.4200 70.0000 2.0000
|
|
2.0 18 cp_ n=_ 1.3850 79.0095 2.0000
|
|
2.0 18 cp_ n=_1 1.3850 79.0095 2.0000
|
|
2.0 18 cp_ n=_2 1.3850 79.0095 2.0000
|
|
2.0 18 cp_ n=_3 1.3850 79.0095 2.0000
|
|
2.0 18 cp_ np_ 1.3500 110.0000 2.0000
|
|
2.0 18 cp_ n+_ 1.4120 62.8336 2.0000
|
|
2.0 18 cp_ o_ 1.3700 96.0000 2.0000
|
|
2.0 18 cp_ o'_ 1.3300 74.3713 2.0000
|
|
2.0 18 cp_ op_ 1.3700 105.0000 2.0000
|
|
2.0 18 cp_ s_ 1.7300 57.0000 2.0000
|
|
2.0 18 cp_ s'_ 1.7200 59.9506 2.0000
|
|
2.0 18 cp_ sp_ 1.7106 80.0000 2.0000
|
|
2.0 18 cp_ h_ 1.0800 116.0000 1.7700
|
|
2.0 18 cp_ p_ 1.7000 58.7607 2.0000
|
|
2.0 18 cp_ f_ 1.3630 124.0000 2.0000
|
|
2.0 18 cp_ cl_ 1.7610 78.5000 2.0000
|
|
2.0 18 cp_ br_ 1.9200 55.9000 2.0000
|
|
2.0 18 cp_ i_ 2.0410 54.3628 2.0000
|
|
2.0 18 cp_ si_ 1.8100 56.2919 2.0000
|
|
2.0 18 ci_ ci_ 1.3900 70.0000 2.0000
|
|
2.0 18 ci_ ni_ 1.3800 80.0000 2.0000
|
|
2.0 18 ci_ h_ 1.0800 116.0000 1.7700
|
|
2.0 18 c=_ c=_ 1.3300 163.8000 2.0000
|
|
2.0 18 c=_3 c=_3 1.3300 163.8000 2.0000
|
|
2.0 18 c=_1 c=_3 1.3300 163.8000 2.0000
|
|
2.0 18 c=_2 c=_2 1.4100 120.0000 2.0000
|
|
2.0 18 c=_1 c=_2 1.4800 80.0000 2.0000
|
|
2.0 18 c=_1 c=_1 1.4800 80.0000 2.0000
|
|
2.0 18 c=_2 c=_3 1.4800 80.0000 2.0000
|
|
2.0 18 c=_ ct_ 1.4250 84.4106 2.0000
|
|
2.0 18 c=_ na_ 1.4370 68.4292 2.0000
|
|
2.0 18 c=_ n_ 1.4100 69.7685 2.0000
|
|
2.0 18 c=_1 ct_ 1.4250 84.4106 2.0000
|
|
2.0 18 c=_1 na_ 1.4370 68.4292 2.0000
|
|
2.0 18 c=_1 n_ 1.4100 69.7685 2.0000
|
|
2.0 18 c=_2 ct_ 1.4250 84.4106 2.0000
|
|
2.0 18 c=_2 na_ 1.4370 68.4292 2.0000
|
|
2.0 18 c=_2 n_ 1.4100 69.7685 2.0000
|
|
2.0 18 c=_3 ct_ 1.4250 84.4106 2.0000
|
|
2.0 18 c=_3 na_ 1.4370 68.4292 2.0000
|
|
2.0 18 c=_3 n_ 1.4100 69.7685 2.0000
|
|
2.0 18 c=_ n=_ 1.2600 140.0000 2.0000
|
|
2.0 18 c=_3 n=_3 1.2600 140.0000 2.0000
|
|
2.0 18 c=_1 n=_3 1.2600 140.0000 2.0000
|
|
2.0 18 c=_3 n=_1 1.2600 140.0000 2.0000
|
|
2.0 18 c=_2 n=_2 1.3430 123.3817 2.0000
|
|
2.0 18 c=_1 n=_2 1.4100 82.9685 2.0000
|
|
2.0 18 c=_2 n=_1 1.4100 82.9685 2.0000
|
|
2.0 18 c=_1 n=_1 1.4100 82.9685 2.0000
|
|
2.0 18 c=_3 n=_2 1.4100 82.9685 2.0000
|
|
2.0 18 c=_2 n=_3 1.4100 82.9685 2.0000
|
|
2.0 18 c=_ np_ 1.4100 82.9685 2.0000
|
|
2.0 18 c=_ o_ 1.3680 88.7997 2.0000
|
|
2.0 18 c=_ op_ 1.3550 85.1279 2.0000
|
|
2.0 18 c=_ o'_ 1.3550 78.2279 2.0000
|
|
2.0 18 c=_ h_ 1.0900 90.4000 2.0000
|
|
2.0 18 c=_ p_ 1.7250 62.7497 2.0000
|
|
2.0 18 c=_ s_ 1.7750 63.7360 2.0000
|
|
2.0 18 c=_ sp_ 1.7450 60.2470 2.0000
|
|
2.0 18 c=_ s'_ 1.7450 63.9470 2.0000
|
|
2.0 18 c=_ f_ 1.3950 71.2830 2.0000
|
|
2.0 18 c=_ cl_ 1.7320 69.6283 2.0000
|
|
2.0 18 c=_ br_ 1.8800 63.4252 2.0000
|
|
2.0 18 c=_ i_ 2.0660 58.3608 2.0000
|
|
2.0 18 c=_ si_ 1.8350 60.2606 2.0000
|
|
2.0 18 c=_1 np_ 1.4100 82.9685 2.0000
|
|
2.0 18 c=_1 o_ 1.3680 88.7997 2.0000
|
|
2.0 18 c=_1 op_ 1.3550 85.1279 2.0000
|
|
2.0 18 c=_1 o'_ 1.3550 78.2279 2.0000
|
|
2.0 18 c=_1 h_ 1.0900 90.4000 2.0000
|
|
2.0 18 c=_1 p_ 1.7250 62.7497 2.0000
|
|
2.0 18 c=_1 s_ 1.7750 63.7360 2.0000
|
|
2.0 18 c=_1 sp_ 1.7450 60.2470 2.0000
|
|
2.0 18 c=_1 s'_ 1.7450 63.9470 2.0000
|
|
2.0 18 c=_1 f_ 1.3950 71.2830 2.0000
|
|
2.0 18 c=_1 cl_ 1.7320 69.6283 2.0000
|
|
2.0 18 c=_1 br_ 1.8800 63.4252 2.0000
|
|
2.0 18 c=_1 i_ 2.0660 58.3608 2.0000
|
|
2.0 18 c=_1 si_ 1.8350 60.2606 2.0000
|
|
2.0 18 c=_2 np_ 1.4100 82.9685 2.0000
|
|
2.0 18 c=_2 o_ 1.3680 88.7997 2.0000
|
|
2.0 18 c=_2 op_ 1.3550 85.1279 2.0000
|
|
2.0 18 c=_2 o'_ 1.3550 78.2279 2.0000
|
|
2.0 18 c=_2 h_ 1.0900 90.4000 2.0000
|
|
2.0 18 c=_2 p_ 1.7250 62.7497 2.0000
|
|
2.0 18 c=_2 s_ 1.7750 63.7360 2.0000
|
|
2.0 18 c=_2 sp_ 1.7450 60.2470 2.0000
|
|
2.0 18 c=_2 s'_ 1.7450 63.9470 2.0000
|
|
2.0 18 c=_2 f_ 1.3950 71.2830 2.0000
|
|
2.0 18 c=_2 cl_ 1.7320 69.6283 2.0000
|
|
2.0 18 c=_2 br_ 1.8800 63.4252 2.0000
|
|
2.0 18 c=_2 i_ 2.0660 58.3608 2.0000
|
|
2.0 18 c=_2 si_ 1.8350 60.2606 2.0000
|
|
2.0 18 c=_3 np_ 1.4100 82.9685 2.0000
|
|
2.0 18 c=_3 o_ 1.3680 88.7997 2.0000
|
|
2.0 18 c=_3 op_ 1.3550 85.1279 2.0000
|
|
2.0 18 c=_3 o'_ 1.3550 78.2279 2.0000
|
|
2.0 18 c=_3 h_ 1.0900 90.4000 2.0000
|
|
2.0 18 c=_3 p_ 1.7250 62.7497 2.0000
|
|
2.0 18 c=_3 s_ 1.7750 63.7360 2.0000
|
|
2.0 18 c=_3 sp_ 1.7450 60.2470 2.0000
|
|
2.0 18 c=_3 s'_ 1.7450 63.9470 2.0000
|
|
2.0 18 c=_3 f_ 1.3950 71.2830 2.0000
|
|
2.0 18 c=_3 cl_ 1.7320 69.6283 2.0000
|
|
2.0 18 c=_3 br_ 1.8800 63.4252 2.0000
|
|
2.0 18 c=_3 i_ 2.0660 58.3608 2.0000
|
|
2.0 18 c=_3 si_ 1.8350 60.2606 2.0000
|
|
2.0 18 cr_ n=_ 1.2600 140.0000 2.0000
|
|
2.0 18 cr_ n=_1 1.2600 140.0000 2.0000
|
|
2.0 18 cr_ n=_2 1.2600 140.0000 2.0000
|
|
2.0 18 cr_ n=_3 1.2600 140.0000 2.0000
|
|
2.0 18 cr_ n_ 1.3200 97.0000 2.0000
|
|
2.0 18 ct_ ct_ 1.2040 200.0000 2.0000
|
|
2.0 18 ct_ nt_ 1.1580 220.0000 2.0000
|
|
2.0 18 ct_ na_ 1.3820 71.7024 2.0000
|
|
2.0 18 ct_ n_ 1.3550 72.3612 2.0000
|
|
2.0 18 ct_ n=_ 1.3550 85.5612 2.0000
|
|
2.0 18 ct_ n=_1 1.3550 85.5612 2.0000
|
|
2.0 18 ct_ n=_2 1.3550 85.5612 2.0000
|
|
2.0 18 ct_ n=_3 1.3550 85.5612 2.0000
|
|
2.0 18 ct_ n+_ 1.3820 69.5942 2.0000
|
|
2.0 18 ct_ o_ 1.3130 91.9541 2.0000
|
|
2.0 18 ct_ s_ 1.7200 67.8582 2.0000
|
|
2.0 18 ct_ op_ 1.3000 86.6170 2.0000
|
|
2.0 18 ct_ o'_ 1.3000 79.7170 2.0000
|
|
2.0 18 ct_ sp_ 1.6900 64.0086 2.0000
|
|
2.0 18 ct_ s'_ 1.6900 67.7086 2.0000
|
|
2.0 18 ct_ p_ 1.6700 68.3667 2.0000
|
|
2.0 18 ct_ h_ 1.0530 101.1528 1.7700
|
|
2.0 18 ct_ f_ 1.3400 69.5983 2.0000
|
|
2.0 18 ct_ cl_ 1.6770 73.0488 2.0000
|
|
2.0 18 ct_ br_ 1.8250 67.2132 2.0000
|
|
2.0 18 ct_ i_ 2.0110 62.2317 2.0000
|
|
2.0 18 ct_ si_ 1.7800 66.8241 2.0000
|
|
2.0 18 na_ na_ 1.3940 55.2000 2.0000
|
|
2.0 18 na_ n_ 1.3670 55.4242 2.0000
|
|
2.0 18 na_ np_ 1.3670 68.6242 2.0000
|
|
2.0 18 na_ n=_ 1.3670 68.6242 2.0000
|
|
2.0 18 na_ n=_1 1.3670 68.6242 2.0000
|
|
2.0 18 na_ n=_2 1.3670 68.6242 2.0000
|
|
2.0 18 na_ n=_3 1.3670 68.6242 2.0000
|
|
2.0 18 na_ n+_ 1.3940 52.7898 2.0000
|
|
2.0 18 na_ o_ 1.3250 75.3375 2.0000
|
|
2.0 18 na_ s_ 1.7320 51.7351 2.0000
|
|
2.0 18 na_ op_ 1.3120 68.5440 2.0000
|
|
2.0 18 na_ o'_ 1.3120 61.6440 2.0000
|
|
2.0 18 na_ sp_ 1.7020 47.7438 2.0000
|
|
2.0 18 na_ s'_ 1.7020 51.4438 2.0000
|
|
2.0 18 na_ p_ 1.6820 52.6350 2.0000
|
|
2.0 18 na_ h_ 1.0260 88.0000 2.2800
|
|
2.0 18 na_ f_ 1.3520 50.2463 2.0000
|
|
2.0 18 na_ cl_ 1.6890 56.6065 2.0000
|
|
2.0 18 na_ br_ 1.8370 50.9585 2.0000
|
|
2.0 18 na_ i_ 2.0230 46.0026 2.0000
|
|
2.0 18 na_ si_ 1.7920 51.1059 2.0000
|
|
2.0 18 n_ n_ 1.3400 55.0000 2.0000
|
|
2.0 18 n_ np_ 1.3400 68.2000 2.0000
|
|
2.0 18 n_ n=_ 1.3400 68.2000 2.0000
|
|
2.0 18 n_ n=_1 1.3400 68.2000 2.0000
|
|
2.0 18 n_ n=_2 1.3400 68.2000 2.0000
|
|
2.0 18 n_ n=_3 1.3400 68.2000 2.0000
|
|
2.0 18 n_ n+_ 1.3670 52.6590 2.0000
|
|
2.0 18 n_ o_ 1.2980 75.3158 2.0000
|
|
2.0 18 n_ s_ 1.7050 52.6552 2.0000
|
|
2.0 18 n_ op_ 1.2850 66.7770 2.0000
|
|
2.0 18 n_ o'_ 1.2850 59.8770 2.0000
|
|
2.0 18 n_ sp_ 1.6750 48.3711 2.0000
|
|
2.0 18 n_ s'_ 1.6750 52.0711 2.0000
|
|
2.0 18 n_ p_ 1.6550 54.9881 2.0000
|
|
2.0 18 n_ h_ 1.0260 93.0000 2.2800
|
|
2.0 18 n_ f_ 1.3250 47.3464 2.0000
|
|
2.0 18 n_ cl_ 1.6620 56.8901 2.0000
|
|
2.0 18 n_ br_ 1.8100 51.5995 2.0000
|
|
2.0 18 n_ i_ 1.9960 46.6743 2.0000
|
|
2.0 18 n_ si_ 1.7650 54.2016 2.0000
|
|
2.0 18 np_ np_ 1.3400 102.0000 2.0000
|
|
2.0 18 np_ n=_ 1.3400 81.4000 2.0000
|
|
2.0 18 np_ n=_1 1.3400 81.4000 2.0000
|
|
2.0 18 np_ n=_2 1.3400 81.4000 2.0000
|
|
2.0 18 np_ n=_3 1.3400 81.4000 2.0000
|
|
2.0 18 np_ n+_ 1.3670 65.8590 2.0000
|
|
2.0 18 np_ o_ 1.2980 88.5158 2.0000
|
|
2.0 18 np_ o'_ 1.2850 73.0770 2.0000
|
|
2.0 18 np_ o-_ 1.2850 79.9770 2.0000
|
|
2.0 18 np_ op_ 1.2850 79.9770 2.0000
|
|
2.0 18 np_ s_ 1.7050 65.8552 2.0000
|
|
2.0 18 np_ s'_ 1.6750 65.2711 2.0000
|
|
2.0 18 np_ sp_ 1.6750 61.5711 2.0000
|
|
2.0 18 np_ p_ 1.6550 68.1881 2.0000
|
|
2.0 18 np_ h_ 1.0260 93.0000 2.2800
|
|
2.0 18 np_ f_ 1.3250 60.5464 2.0000
|
|
2.0 18 np_ cl_ 1.6620 70.0901 2.0000
|
|
2.0 18 np_ br_ 1.8100 64.7995 2.0000
|
|
2.0 18 np_ i_ 1.9960 59.8743 2.0000
|
|
2.0 18 np_ si_ 1.7650 67.4016 2.0000
|
|
2.0 18 n=_ n=_ 1.2100 162.8000 2.0000
|
|
2.0 18 n=_3 n=_3 1.2100 162.8000 2.0000
|
|
2.0 18 n=_1 n=_3 1.2100 162.8000 2.0000
|
|
2.0 18 n=_2 n=_2 1.2760 122.0000 2.0000
|
|
2.0 18 n=_1 n=_2 1.3400 81.4000 2.0000
|
|
2.0 18 n=_1 n=_1 1.3400 81.4000 2.0000
|
|
2.0 18 n=_2 n=_3 1.3400 81.4000 2.0000
|
|
2.0 18 n=_ n+_ 1.3670 65.8590 2.0000
|
|
2.0 18 n=_ o_ 1.2980 88.5158 2.0000
|
|
2.0 18 n=_1 n+_ 1.3670 65.8590 2.0000
|
|
2.0 18 n=_1 o_ 1.2980 88.5158 2.0000
|
|
2.0 18 n=_2 n+_ 1.3670 65.8590 2.0000
|
|
2.0 18 n=_2 o_ 1.2980 88.5158 2.0000
|
|
2.0 18 n=_3 n+_ 1.3670 65.8590 2.0000
|
|
2.0 18 n=_3 o_ 1.2980 88.5158 2.0000
|
|
2.0 18 n=_ o'_ 1.1600 143.9680 2.0000
|
|
2.0 18 n=_1 o'_ 1.2850 73.0770 2.0000
|
|
2.0 18 n=_2 o'_ 1.2225 108.5225 2.0000
|
|
2.0 18 n=_3 o'_ 1.1600 143.9680 2.0000
|
|
2.0 18 n= o-_ 1.2225 108.5225 2.0000
|
|
2.0 18 n=_ op_ 1.2850 79.9770 2.0000
|
|
2.0 18 n=_1 op_ 1.2850 79.9770 2.0000
|
|
2.0 18 n=_2 op_ 1.2850 79.9770 2.0000
|
|
2.0 18 n=_3 op_ 1.2850 79.9770 2.0000
|
|
2.0 18 n=_ s_ 1.7050 65.8552 2.0000
|
|
2.0 18 n=_1 s_ 1.7050 65.8552 2.0000
|
|
2.0 18 n=_2 s_ 1.7050 65.8552 2.0000
|
|
2.0 18 n=_3 s_ 1.7050 65.8552 2.0000
|
|
2.0 18 n=_ sp_ 1.6750 61.5711 2.0000
|
|
2.0 18 n=_1 sp_ 1.6750 61.5711 2.0000
|
|
2.0 18 n=_2 sp_ 1.6750 61.5711 2.0000
|
|
2.0 18 n=_3 sp_ 1.6750 61.5711 2.0000
|
|
2.0 18 n=_ s'_ 1.5900 122.3100 2.0000
|
|
2.0 18 n=_1 s'_ 1.6750 65.2711 2.0000
|
|
2.0 18 n=_2 s'_ 1.6325 93.7906 2.0000
|
|
2.0 18 n=_3 s'_ 1.5900 122.3100 2.0000
|
|
2.0 18 n=_ p_ 1.6550 68.1881 2.0000
|
|
2.0 18 n=_ h_ 1.0380 106.0338 2.2800
|
|
2.0 18 n=_ f_ 1.3250 60.5464 2.0000
|
|
2.0 18 n=_ cl_ 1.6620 70.0901 2.0000
|
|
2.0 18 n=_ br_ 1.8100 64.7995 2.0000
|
|
2.0 18 n=_ i_ 1.9960 59.8743 2.0000
|
|
2.0 18 n=_ si_ 1.7650 67.4016 2.0000
|
|
2.0 18 n=_1 p_ 1.6550 68.1881 2.0000
|
|
2.0 18 n=_1 h_ 1.0380 106.0338 2.2800
|
|
2.0 18 n=_1 f_ 1.3250 60.5464 2.0000
|
|
2.0 18 n=_1 cl_ 1.6620 70.0901 2.0000
|
|
2.0 18 n=_1 br_ 1.8100 64.7995 2.0000
|
|
2.0 18 n=_1 i_ 1.9960 59.8743 2.0000
|
|
2.0 18 n=_1 si_ 1.7650 67.4016 2.0000
|
|
2.0 18 n=_2 p_ 1.6550 68.1881 2.0000
|
|
2.0 18 n=_2 h_ 1.0380 106.0338 2.2800
|
|
2.0 18 n=_2 f_ 1.3250 60.5464 2.0000
|
|
2.0 18 n=_2 cl_ 1.6620 70.0901 2.0000
|
|
2.0 18 n=_2 br_ 1.8100 64.7995 2.0000
|
|
2.0 18 n=_2 i_ 1.9960 59.8743 2.0000
|
|
2.0 18 n=_2 si_ 1.7650 67.4016 2.0000
|
|
2.0 18 n=_3 p_ 1.6550 68.1881 2.0000
|
|
2.0 18 n=_3 h_ 1.0380 106.0338 2.2800
|
|
2.0 18 n=_3 f_ 1.3250 60.5464 2.0000
|
|
2.0 18 n=_3 cl_ 1.6620 70.0901 2.0000
|
|
2.0 18 n=_3 br_ 1.8100 64.7995 2.0000
|
|
2.0 18 n=_3 i_ 1.9960 59.8743 2.0000
|
|
2.0 18 n=_3 si_ 1.7650 67.4016 2.0000
|
|
2.0 18 n+_ n+_ 1.3940 48.3901 2.0000
|
|
2.0 18 n+_ o_ 1.3250 72.7505 2.0000
|
|
2.0 18 n+_ s_ 1.7320 50.0292 2.0000
|
|
2.0 18 n+_ op_ 1.3120 65.4265 2.0000
|
|
2.0 18 n+_ o'_ 1.3120 58.5265 2.0000
|
|
2.0 18 n+_ sp_ 1.7020 45.8238 2.0000
|
|
2.0 18 n+_ s'_ 1.7020 49.5238 2.0000
|
|
2.0 18 n+_ p_ 1.6820 52.2884 2.0000
|
|
2.0 18 n+_ h_ 1.0650 88.7167 2.2800
|
|
2.0 18 n+_ f_ 1.3520 44.5093 2.0000
|
|
2.0 18 n+_ cl_ 1.6890 54.4312 2.0000
|
|
2.0 18 n+_ br_ 1.8370 49.1485 2.0000
|
|
2.0 18 n+_ i_ 2.0230 44.3191 2.0000
|
|
2.0 18 n+_ si_ 1.7920 51.7353 2.0000
|
|
2.0 18 nz_ nz_ 1.09758 226.8 2.6829
|
|
2.0 18 nt_ nt_ 1.09758 226.8000 2.6829
|
|
2.0 18 o_ o_ 1.20800 118.86 2.6484
|
|
2.0 18 o_ s_ 1.6930 72.0212 2.0000
|
|
2.0 18 o_ op_ 1.2430 87.6930 2.0000
|
|
2.0 18 o_ o'_ 1.2430 80.7930 2.0000
|
|
2.0 18 o_ sp_ 1.6330 67.9896 2.0000
|
|
2.0 18 o_ s'_ 1.6330 71.6896 2.0000
|
|
2.0 18 o_ p_ 1.6100 61.3000 2.0000
|
|
2.0 18 o_ si_ 1.6650 98.2000 2.0000
|
|
2.0 18 o_ h_ 0.9600 95.0000 2.2800
|
|
2.0 18 o_ f_ 1.4180 56.0000 2.0000
|
|
2.0 18 o_ cl_ 1.6500 76.7658 2.0000
|
|
2.0 18 o_ br_ 1.7980 71.1997 2.0000
|
|
2.0 18 o_ i_ 1.9840 66.2467 2.0000
|
|
2.0 18 o'_ o'_ 1.1100 121.2000 2.0000
|
|
2.0 18 o'_ op_ 1.2300 68.1000 2.0000
|
|
2.0 18 o'_ s_ 1.5900 90.1047 2.0000
|
|
2.0 18 o'_ sp_ 1.5600 85.3184 2.0000
|
|
2.0 18 o'_ s'_ 1.5400 105.3797 2.0000
|
|
2.0 18 o'_ p_ 1.4800 131.0000 2.0000
|
|
2.0 18 o'_ h_ 0.9830 114.6152 2.0000
|
|
2.0 18 o'_ f_ 1.2700 51.0126 2.0000
|
|
2.0 18 o'_ cl_ 1.6070 62.9485 2.0000
|
|
2.0 18 o'_ br_ 1.7550 58.3239 2.0000
|
|
2.0 18 o'_ i_ 1.9410 53.3079 2.0000
|
|
2.0 18 o'_ si_ 1.6500 113.6866 2.0000
|
|
2.0 18 op_ op_ 1.2300 75.0000 2.0000
|
|
2.0 18 op_ s_ 1.6800 66.6937 2.0000
|
|
2.0 18 op_ sp_ 1.6500 61.9610 2.0000
|
|
2.0 18 op_ s'_ 1.6200 65.7436 2.0000
|
|
2.0 18 op_ p_ 1.6300 71.5226 2.0000
|
|
2.0 18 op_ h_ 0.9830 121.5152 2.0000
|
|
2.0 18 op_ f_ 1.2700 57.9126 2.0000
|
|
2.0 18 op_ cl_ 1.6070 69.8485 2.0000
|
|
2.0 18 op_ br_ 1.7550 65.2239 2.0000
|
|
2.0 18 op_ i_ 1.9410 60.2079 2.0000
|
|
2.0 18 op_ si 1.5870 73.0600 2.0000
|
|
2.0 18 o-_ p_ 1.4800 107.0000 2.0000
|
|
2.0 18 s_ s_ 2.0547 45.0000 2.0000
|
|
2.0 18 s_ sp_ 2.0400 43.7815 2.0000
|
|
2.0 18 s_ s'_ 2.0400 47.4815 2.0000
|
|
2.0 18 s_ p_ 2.0200 46.7198 2.0000
|
|
2.0 18 s_ h_ 1.3300 87.5000 1.7700
|
|
2.0 18 s_ f_ 1.6900 51.2046 2.0000
|
|
2.0 18 s_ cl_ 2.0270 53.0203 2.0000
|
|
2.0 18 s_ br_ 2.1750 46.9709 2.0000
|
|
2.0 18 s_ i_ 2.3610 41.9406 2.0000
|
|
2.0 18 s_ si_ 2.1300 44.3232 2.0000
|
|
2.0 18 s'_ s'_ 1.9700 80.0000 2.0000
|
|
2.0 18 s'_ p_ 1.9700 63.8131 2.0000
|
|
2.0 18 s'_ h_ 1.3730 79.2035 2.0000
|
|
2.0 18 s'_ f_ 1.6600 48.8255 2.0000
|
|
2.0 18 s'_ cl_ 1.9970 52.7842 2.0000
|
|
2.0 18 s'_ br_ 2.1450 46.9004 2.0000
|
|
2.0 18 s'_ i_ 2.3310 41.9068 2.0000
|
|
2.0 18 s'_ si_ 2.0800 61.8936 2.0000
|
|
2.0 18 s-_ p_ 1.9800 52.7450 2.0000
|
|
2.0 18 sp_ sp_ 2.0100 40.0000 2.0000
|
|
2.0 18 sp_ s'_ 1.9900 60.0000 2.0000
|
|
2.0 18 sp_ p_ 1.9900 43.7949 2.0000
|
|
2.0 18 sp_ h_ 1.3730 75.5035 1.7700
|
|
2.0 18 sp_ f_ 1.6600 45.1255 2.0000
|
|
2.0 18 sp_ cl_ 1.9970 49.0842 2.0000
|
|
2.0 18 sp_ br_ 2.1450 43.2004 2.0000
|
|
2.0 18 sp_ i_ 2.3310 38.2068 2.0000
|
|
2.0 18 sp_ si_ 2.1000 41.8565 2.0000
|
|
2.0 18 p_ p_ 1.9700 44.0000 2.0000
|
|
2.0 18 p_ h_ 1.4300 56.0000 2.0000
|
|
2.0 18 p_ f_ 1.5400 57.5916 2.0000
|
|
2.0 18 p_ cl_ 2.0430 52.2057 2.0000
|
|
2.0 18 p_ br_ 2.1800 45.7868 2.0000
|
|
2.0 18 p_ i_ 2.3110 40.6770 2.0000
|
|
2.0 18 p_ si_ 1.9170 42.0518 2.0000
|
|
2.0 18 h_ h_ 0.74611 104.207 1.9561
|
|
2.0 18 h_ f_ 1.0230 130.1826 2.0000
|
|
2.0 18 h_ cl_ 1.3600 86.4756 2.0000
|
|
2.0 18 h_ br_ 1.5080 78.5432 2.0000
|
|
2.0 18 h_ i_ 1.6940 73.0108 2.0000
|
|
2.0 18 h_ si_ 1.4630 72.0792 2.0000
|
|
2.0 18 d_ d_ 0.74164 106.010 1.9382
|
|
2.0 18 f_ f_ 1.4170 37.5 2.6284
|
|
2.0 18 f_ cl_ 1.6470 51.7795 2.0000
|
|
2.0 18 f_ br_ 1.7950 48.3750 2.0000
|
|
2.0 18 f_ i_ 1.9810 43.5416 2.0000
|
|
2.0 18 f_ si_ 1.5870 74.3350 2.0000
|
|
2.0 18 cl_ cl_ 1.988 58.066 2.0183
|
|
2.0 18 cl_ br_ 2.1320 52.2969 2.0000
|
|
2.0 18 cl_ i_ 2.3180 47.3349 2.0000
|
|
2.0 18 cl_ si_ 2.0870 51.9937 2.0000
|
|
2.0 18 br_ br_ 2.290 46.336 1.9469
|
|
2.0 18 br_ i_ 2.4660 41.4039 2.0000
|
|
2.0 18 br_ si_ 2.2350 45.0580 2.0000
|
|
2.0 18 i_ i_ 2.662 36.46 1.8383
|
|
2.0 18 i_ si_ 2.4210 39.7416 2.0000
|
|
2.0 18 si_ si_ 2.1900 36.0000 2.0000
|
|
|
|
#quadratic_bond cvff_auto
|
|
|
|
> E = K2 * (R - R0)^2
|
|
|
|
!Ver Ref I J R0 K2
|
|
!---- --- ---- ---- ------- --------
|
|
2.0 18 c3m_ c3m_ 1.5100 322.7158
|
|
2.0 18 c3m_ c4m_ 1.5260 322.7158
|
|
2.0 18 c3m_ c_ 1.5260 322.7158
|
|
2.0 18 c3m_ c'_ 1.5200 283.0924
|
|
2.0 18 c3m_ cp_ 1.5100 283.0924
|
|
2.0 18 c3m_ c=_ 1.5000 322.8000
|
|
2.0 18 c3m_ c=_1 1.5000 322.8000
|
|
2.0 18 c3m_ c=_2 1.5000 322.8000
|
|
2.0 18 c3m_ c=_3 1.5000 322.8000
|
|
2.0 18 c3m_ ct_ 1.4000 340.0000
|
|
2.0 18 c3m_ na_ 1.4700 356.5988
|
|
2.0 18 c3m_ n3m_ 1.4850 356.5988
|
|
2.0 18 c3m_ n4m_ 1.4700 356.5988
|
|
2.0 18 c3m_ n_ 1.4600 377.5752
|
|
2.0 18 c3m_ np_ 1.4750 336.8000
|
|
2.0 18 c3m_ n=_ 1.4750 336.8000
|
|
2.0 18 c3m_ n=_1 1.4750 336.8000
|
|
2.0 18 c3m_ n=_2 1.4750 336.8000
|
|
2.0 18 c3m_ n=_3 1.4750 336.8000
|
|
2.0 18 c3m_ n+_ 1.4620 270.8836
|
|
2.0 18 c3m_ o_ 1.4250 273.2000
|
|
2.0 18 c3m_ o'_ 1.3800 318.9484
|
|
2.0 18 c3m_ o3e_ 1.4340 273.2000
|
|
2.0 18 c3m_ o4e_ 1.4250 273.2000
|
|
2.0 18 c3m_ op_ 1.3800 346.5484
|
|
2.0 18 c3m_ s_ 1.8000 228.0000
|
|
2.0 18 c3m_ sp_ 1.7700 242.5324
|
|
2.0 18 c3m_ s'_ 1.7700 257.3324
|
|
2.0 18 c3m_ s3e_ 1.8000 228.0000
|
|
2.0 18 c3m_ s4e_ 1.8000 228.0000
|
|
2.0 18 c3m_ h_ 1.1050 340.6175
|
|
2.0 18 c3m_ p_ 1.7500 249.1344
|
|
2.0 18 c3m_ f_ 1.3630 496.0000
|
|
2.0 18 c3m_ cl_ 1.7610 314.0000
|
|
2.0 18 c3m_ br_ 1.9200 223.6000
|
|
2.0 18 c3m_ si_ 1.8090 238.0000
|
|
2.0 18 c3m_ i_ 2.1200 200.0000
|
|
2.0 18 c4m_ c4m_ 1.5520 322.7158
|
|
2.0 18 c4m_ c_ 1.5260 322.7158
|
|
2.0 18 c4m_ c'_ 1.5200 283.0924
|
|
2.0 18 c4m_ cp_ 1.5100 283.0924
|
|
2.0 18 c4m_ c=_ 1.5000 322.8000
|
|
2.0 18 c4m_ c=_1 1.5000 322.8000
|
|
2.0 18 c4m_ c=_2 1.5000 322.8000
|
|
2.0 18 c4m_ c=_3 1.5000 322.8000
|
|
2.0 18 c4m_ ct_ 1.4000 340.0000
|
|
2.0 18 c4m_ na_ 1.4700 356.5988
|
|
2.0 18 c4m_ n3m_ 1.4700 356.5988
|
|
2.0 18 c4m_ n4m_ 1.4670 356.5988
|
|
2.0 18 c4m_ n_ 1.4600 377.5752
|
|
2.0 18 c4m_ np_ 1.4750 336.8000
|
|
2.0 18 c4m_ n=_ 1.4750 336.8000
|
|
2.0 18 c4m_ n=_1 1.4750 336.8000
|
|
2.0 18 c4m_ n=_2 1.4750 336.8000
|
|
2.0 18 c4m_ n=_3 1.4750 336.8000
|
|
2.0 18 c4m_ n+_ 1.4620 270.8836
|
|
2.0 18 c4m_ o_ 1.4250 273.2000
|
|
2.0 18 c4m_ o'_ 1.3800 318.9484
|
|
2.0 18 c4m_ o3e_ 1.4250 273.2000
|
|
2.0 18 c4m_ o4e_ 1.4462 273.2000
|
|
2.0 18 c4m_ op_ 1.3800 346.5484
|
|
2.0 18 c4m_ s_ 1.8000 228.0000
|
|
2.0 18 c4m_ sp_ 1.7700 242.5324
|
|
2.0 18 c4m_ s'_ 1.7700 257.3324
|
|
2.0 18 c4m_ s3e_ 1.8000 228.0000
|
|
2.0 18 c4m_ s4e_ 1.8470 228.0000
|
|
2.0 18 c4m_ h_ 1.1050 340.6175
|
|
2.0 18 c4m_ p_ 1.7500 249.1344
|
|
2.0 18 c4m_ f_ 1.3630 496.0000
|
|
2.0 18 c4m_ cl_ 1.7610 314.0000
|
|
2.0 18 c4m_ br_ 1.9200 223.6000
|
|
2.0 18 c4m_ si_ 1.8090 238.0000
|
|
2.0 18 c4m_ i_ 2.1200 200.0000
|
|
2.0 18 c_ n3m_ 1.4700 356.5988
|
|
2.0 18 c_ n4m_ 1.4700 356.5988
|
|
2.0 18 c'_ n3m_ 1.4460 272.0000
|
|
2.0 18 c'_ n4m_ 1.4000 332.0000
|
|
2.0 18 c'_ s3e_ 1.7700 175.0035
|
|
2.0 18 c'_ s4e_ 1.7700 175.0035
|
|
2.0 18 cp_ n3m_ 1.4200 280.0000
|
|
2.0 18 cp_ n4m_ 1.4200 280.0000
|
|
2.0 18 cp_ s3e 1.7300 228.0000
|
|
2.0 18 cp_ s4e 1.7300 228.0000
|
|
2.0 18 c=_ n3m_ 1.4370 273.7168
|
|
2.0 18 c=_ n4m_ 1.4370 273.7168
|
|
2.0 18 c=_1 n3m_ 1.4370 273.7168
|
|
2.0 18 c=_1 n4m_ 1.4370 273.7168
|
|
2.0 18 c=_2 n3m_ 1.4370 273.7168
|
|
2.0 18 c=_2 n4m_ 1.4370 273.7168
|
|
2.0 18 c=_3 n3m_ 1.4370 273.7168
|
|
2.0 18 c=_3 n4m_ 1.4370 273.7168
|
|
2.0 18 c=_ s3e_ 1.7750 254.9440
|
|
2.0 18 c=_ s4e_ 1.7750 254.9440
|
|
2.0 18 c=_1 s3e_ 1.7750 254.9440
|
|
2.0 18 c=_1 s4e_ 1.7750 254.9440
|
|
2.0 18 c=_2 s3e_ 1.7750 254.9440
|
|
2.0 18 c=_2 s4e_ 1.7750 254.9440
|
|
2.0 18 c=_3 s3e_ 1.7750 254.9440
|
|
2.0 18 c=_3 s4e_ 1.7750 254.9440
|
|
2.0 18 ct_ n3m_ 1.3820 286.8096
|
|
2.0 18 ct_ n4m_ 1.3820 286.8096
|
|
2.0 18 ct_ s3e_ 1.7200 271.4328
|
|
2.0 18 ct_ s4e_ 1.7200 271.4328
|
|
2.0 18 na_ n3m_ 1.3940 220.8000
|
|
2.0 18 na_ n4m_ 1.3940 220.8000
|
|
2.0 18 na_ s3e_ 1.7320 206.9404
|
|
2.0 18 na_ s4e_ 1.7320 206.9404
|
|
2.0 18 n3m_ n3m_ 1.3940 220.8000
|
|
2.0 18 n3m_ n4m_ 1.3940 220.8000
|
|
2.0 18 n3m_ n_ 1.3670 221.6968
|
|
2.0 18 n3m_ np_ 1.3670 274.4968
|
|
2.0 18 n3m_ n=_ 1.3670 274.4968
|
|
2.0 18 n3m_ n=_1 1.3670 274.4968
|
|
2.0 18 n3m_ n=_2 1.3670 274.4968
|
|
2.0 18 n3m_ n=_3 1.3670 274.4968
|
|
2.0 18 n3m_ n+_ 1.3940 211.1592
|
|
2.0 18 n3m_ o_ 1.3250 301.3500
|
|
2.0 18 n3m_ op_ 1.3120 274.1760
|
|
2.0 18 n3m_ o'_ 1.3120 246.5760
|
|
2.0 18 n3m_ s_ 1.7320 206.9404
|
|
2.0 18 n3m_ sp_ 1.7020 190.9752
|
|
2.0 18 n3m_ s'_ 1.7020 205.7752
|
|
2.0 18 n3m_ s3e_ 1.7320 206.9404
|
|
2.0 18 n3m_ s4e_ 1.7320 206.9404
|
|
2.0 18 n3m_ p_ 1.6820 210.5400
|
|
2.0 18 n3m_ h_ 1.0260 457.4592
|
|
2.0 18 n3m_ f_ 1.3520 200.9852
|
|
2.0 18 n3m_ cl_ 1.6890 226.4260
|
|
2.0 18 n3m_ br_ 1.8370 203.8340
|
|
2.0 18 n3m_ i_ 2.0230 184.0104
|
|
2.0 18 n3m_ si_ 1.7920 204.4236
|
|
2.0 18 n4m_ n4m_ 1.3940 220.8000
|
|
2.0 18 n4m_ n_ 1.3670 221.6968
|
|
2.0 18 n4m_ np_ 1.3670 274.4968
|
|
2.0 18 n4m_ n=_ 1.3670 274.4968
|
|
2.0 18 n4m_ n=_1 1.3670 274.4968
|
|
2.0 18 n4m_ n=_2 1.3670 274.4968
|
|
2.0 18 n4m_ n=_3 1.3670 274.4968
|
|
2.0 18 n4m_ n+_ 1.3940 211.1592
|
|
2.0 18 n4m_ o_ 1.3250 301.3500
|
|
2.0 18 n4m_ op_ 1.3120 274.1760
|
|
2.0 18 n4m_ o'_ 1.3120 246.5760
|
|
2.0 18 n4m_ s_ 1.7320 206.9404
|
|
2.0 18 n4m_ sp_ 1.7020 190.9752
|
|
2.0 18 n4m_ s'_ 1.7020 205.7752
|
|
2.0 18 n4m_ s3e_ 1.7320 206.9404
|
|
2.0 18 n4m_ s4e_ 1.7320 206.9404
|
|
2.0 18 n4m_ p_ 1.6820 210.5400
|
|
2.0 18 n4m_ h_ 1.0260 457.4592
|
|
2.0 18 n4m_ f_ 1.3520 200.9852
|
|
2.0 18 n4m_ cl_ 1.6890 226.4260
|
|
2.0 18 n4m_ br_ 1.8370 203.8340
|
|
2.0 18 n4m_ i_ 2.0230 184.0104
|
|
2.0 18 n4m_ si_ 1.7920 204.4236
|
|
2.0 18 n_ s3e_ 1.7050 210.6208
|
|
2.0 18 n_ s4e_ 1.7050 210.6208
|
|
2.0 18 np_ s3e_ 1.7050 263.4208
|
|
2.0 18 np_ s4e_ 1.7050 263.4208
|
|
2.0 18 n=_ s3e_ 1.7050 263.4208
|
|
2.0 18 n=_ s4e_ 1.7050 263.4208
|
|
2.0 18 n=_1 s3e_ 1.7050 263.4208
|
|
2.0 18 n=_1 s4e_ 1.7050 263.4208
|
|
2.0 18 n=_2 s3e_ 1.7050 263.4208
|
|
2.0 18 n=_2 s4e_ 1.7050 263.4208
|
|
2.0 18 n=_3 s3e_ 1.7050 263.4208
|
|
2.0 18 n=_3 s4e_ 1.7050 263.4208
|
|
2.0 18 o_ s3e_ 1.6930 288.0848
|
|
2.0 18 o_ s4e_ 1.6930 288.0848
|
|
2.0 18 op_ s3e_ 1.6800 266.7748
|
|
2.0 18 op_ s4e_ 1.6800 266.7748
|
|
2.0 18 o'_ s3e_ 1.6500 239.5744
|
|
2.0 18 o'_ s4e_ 1.6500 239.5744
|
|
2.0 18 s_ s3e_ 2.1000 160.0000
|
|
2.0 18 s_ s4e_ 2.1000 160.0000
|
|
2.0 18 sp_ s3e_ 2.0400 175.1260
|
|
2.0 18 sp_ s4e_ 2.0400 175.1260
|
|
2.0 18 s'_ s3e_ 2.0400 189.9260
|
|
2.0 18 s'_ s4e_ 2.0400 189.9260
|
|
2.0 18 s3e_ s3e_ 2.0000 180.0000
|
|
2.0 18 s3e_ s4e_ 2.0000 180.0000
|
|
2.0 18 s3e_ p_ 2.0200 186.8792
|
|
2.0 18 s3e_ h_ 1.3300 274.1288
|
|
2.0 18 s3e_ f_ 1.6900 204.8184
|
|
2.0 18 s3e_ cl_ 2.0270 212.0812
|
|
2.0 18 s3e_ br_ 2.1750 187.8836
|
|
2.0 18 s3e_ i_ 2.3610 167.7624
|
|
2.0 18 s3e_ si_ 2.1300 177.2928
|
|
2.0 18 s4e_ s4e_ 2.0000 180.0000
|
|
2.0 18 s4e_ p_ 2.0200 186.8792
|
|
2.0 18 s4e_ h_ 1.3300 274.1288
|
|
2.0 18 s4e_ f_ 1.6900 204.8184
|
|
2.0 18 s4e_ cl_ 2.0270 212.0812
|
|
2.0 18 s4e_ br_ 2.1750 187.8836
|
|
2.0 18 s4e_ i_ 2.3610 167.7624
|
|
2.0 18 s4e_ si_ 2.1300 177.2928
|
|
2.0 18 c_ c_ 1.5260 322.7158
|
|
2.0 18 c_ c'_ 1.5200 283.0924
|
|
2.0 18 c_ cp_ 1.5100 283.0924
|
|
2.0 18 c_ c=_ 1.5000 322.8000
|
|
2.0 18 c_ c=_1 1.5000 322.8000
|
|
2.0 18 c_ c=_2 1.5000 322.8000
|
|
2.0 18 c_ c=_3 1.5000 322.8000
|
|
2.0 18 c_ ct_ 1.4000 340.0000
|
|
2.0 18 c_ na_ 1.4700 356.5988
|
|
2.0 18 c_ n_ 1.4600 377.5752
|
|
2.0 18 c_ np_ 1.4750 336.8000
|
|
2.0 18 c_ n=_ 1.4750 336.8000
|
|
2.0 18 c_ n=_1 1.4750 336.8000
|
|
2.0 18 c_ n=_2 1.4750 336.8000
|
|
2.0 18 c_ n=_3 1.4750 336.8000
|
|
2.0 18 c_ n+_ 1.4620 270.8836
|
|
2.0 18 c_ o_ 1.4250 273.2000
|
|
2.0 18 c_ op_ 1.3800 346.5484
|
|
2.0 18 c_ o'_ 1.3800 318.9484
|
|
2.0 18 c_ s_ 1.8000 228.0000
|
|
2.0 18 c_ sp_ 1.7700 242.5324
|
|
2.0 18 c_ s'_ 1.7700 257.3324
|
|
2.0 18 c_ h_ 1.1050 340.6175
|
|
2.0 18 c_ p_ 1.7500 249.1344
|
|
2.0 18 c_ f_ 1.3630 496.0000
|
|
2.0 18 c_ cl_ 1.7610 314.0000
|
|
2.0 18 c_ br_ 1.9200 223.6000
|
|
2.0 18 c_ si_ 1.8090 238.0000
|
|
2.0 18 c_ i_ 2.1200 200.0000
|
|
2.0 18 c'_ c'_ 1.5000 266.4000
|
|
2.0 18 c'_ cp_ 1.5000 284.3316
|
|
2.0 18 c'_ c=_ 1.5000 322.8000
|
|
2.0 18 c'_ c=_1 1.5000 322.8000
|
|
2.0 18 c'_ c=_2 1.5000 322.8000
|
|
2.0 18 c'_ c=_3 1.5000 322.8000
|
|
2.0 18 c'_ ct_ 1.4200 311.1492
|
|
2.0 18 c'_ n_ 1.3600 388.0000
|
|
2.0 18 c'_ n=_ 1.4050 296.2996
|
|
2.0 18 c'_ n=_1 1.4050 296.2996
|
|
2.0 18 c'_ n=_2 1.4050 296.2996
|
|
2.0 18 c'_ n=_3 1.4050 296.2996
|
|
2.0 18 c'_ np_ 1.4050 296.2996
|
|
2.0 18 c'_ o_ 1.3400 400.0000
|
|
2.0 18 c'_ o'_ 1.2200 615.3220
|
|
2.0 18 c'_ o-_ 1.2500 572.8860
|
|
2.0 18 c'_ op_ 1.3500 294.1008
|
|
2.0 18 c'_ s_ 1.7700 175.0035
|
|
2.0 18 c'_ s'_ 1.6110 510.2775
|
|
2.0 18 c'_ s-_ 1.6800 280.3060
|
|
2.0 18 c'_ sp_ 1.7400 215.3532
|
|
2.0 18 c'_ h_ 1.1050 340.6175
|
|
2.0 18 c'_ p_ 1.7200 241.3820
|
|
2.0 18 c'_ f_ 1.3900 217.7092
|
|
2.0 18 c'_ cl_ 1.7270 249.8588
|
|
2.0 18 c'_ br_ 1.8750 228.2808
|
|
2.0 18 c'_ si_ 1.8300 239.3552
|
|
2.0 18 c'_ i_ 2.0610 208.6024
|
|
2.0 18 cp_ cp_ 1.3900 480.0000
|
|
2.0 18 cp_ c=_ 1.5000 322.8000
|
|
2.0 18 cp_ c=_1 1.5000 322.8000
|
|
2.0 18 cp_ c=_2 1.5000 322.8000
|
|
2.0 18 cp_ c=_3 1.5000 322.8000
|
|
2.0 18 cp_ ct_ 1.4000 321.6716
|
|
2.0 18 cp_ na_ 1.4120 257.7752
|
|
2.0 18 cp_ n_ 1.4200 280.0000
|
|
2.0 18 cp_ n=_ 1.3850 316.0380
|
|
2.0 18 cp_ n=_1 1.3850 316.0380
|
|
2.0 18 cp_ n=_2 1.3850 316.0380
|
|
2.0 18 cp_ n=_3 1.3850 316.0380
|
|
2.0 18 cp_ np_ 1.3500 440.0000
|
|
2.0 18 cp_ n+_ 1.4120 251.3344
|
|
2.0 18 cp_ o_ 1.3700 384.0000
|
|
2.0 18 cp_ o'_ 1.3300 297.4852
|
|
2.0 18 cp_ op_ 1.3700 420.0000
|
|
2.0 18 cp_ s_ 1.7300 228.0000
|
|
2.0 18 cp_ s'_ 1.7200 239.8024
|
|
2.0 18 cp_ sp_ 1.7106 320.0000
|
|
2.0 18 cp_ h_ 1.0800 363.4164
|
|
2.0 18 cp_ p_ 1.7000 235.0428
|
|
2.0 18 cp_ f_ 1.3630 496.0000
|
|
2.0 18 cp_ cl_ 1.7610 314.0000
|
|
2.0 18 cp_ br_ 1.9200 223.6000
|
|
2.0 18 cp_ i_ 2.0410 217.4512
|
|
2.0 18 cp_ si_ 1.8100 225.1676
|
|
2.0 18 ci_ ci_ 1.3900 280.0000
|
|
2.0 18 ci_ ni_ 1.3800 320.0000
|
|
2.0 18 ci_ h_ 1.0800 363.4164
|
|
2.0 18 c=_ c=_ 1.3300 655.2000
|
|
2.0 18 c=_3 c=_3 1.3300 655.2000
|
|
2.0 18 c=_1 c=_3 1.3300 655.2000
|
|
2.0 18 c=_2 c=_2 1.4100 480.0000
|
|
2.0 18 c=_1 c=_2 1.4800 320.0000
|
|
2.0 18 c=_1 c=_1 1.4800 320.0000
|
|
2.0 18 c=_2 c=_3 1.4800 320.0000
|
|
2.0 18 c=_ ct_ 1.4250 337.6424
|
|
2.0 18 c=_ na_ 1.4370 273.7168
|
|
2.0 18 c=_ n_ 1.4100 279.0740
|
|
2.0 18 c=_1 ct_ 1.4250 337.6424
|
|
2.0 18 c=_1 na_ 1.4370 273.7168
|
|
2.0 18 c=_1 n_ 1.4100 279.0740
|
|
2.0 18 c=_2 ct_ 1.4250 337.6424
|
|
2.0 18 c=_2 na_ 1.4370 273.7168
|
|
2.0 18 c=_2 n_ 1.4100 279.0740
|
|
2.0 18 c=_3 ct_ 1.4250 337.6424
|
|
2.0 18 c=_3 na_ 1.4370 273.7168
|
|
2.0 18 c=_3 n_ 1.4100 279.0740
|
|
2.0 18 c=_ n=_ 1.2600 560.0000
|
|
2.0 18 c=_3 n=_3 1.2600 560.0000
|
|
2.0 18 c=_1 n=_3 1.2600 560.0000
|
|
2.0 18 c=_3 n=_1 1.2600 560.0000
|
|
2.0 18 c=_2 n=_2 1.3430 493.5268
|
|
2.0 18 c=_1 n=_2 1.4100 331.8740
|
|
2.0 18 c=_2 n=_1 1.4100 331.8740
|
|
2.0 18 c=_1 n=_1 1.4100 331.8740
|
|
2.0 18 c=_3 n=_2 1.4100 331.8740
|
|
2.0 18 c=_2 n=_3 1.4100 331.8740
|
|
2.0 18 c=_ np_ 1.4100 331.8740
|
|
2.0 18 c=_ o_ 1.3680 355.1988
|
|
2.0 18 c=_ op_ 1.3550 340.5116
|
|
2.0 18 c=_ o'_ 1.3550 312.9116
|
|
2.0 18 c=_ h_ 1.0900 361.6000
|
|
2.0 18 c=_ p_ 1.7250 250.9988
|
|
2.0 18 c=_ s_ 1.7750 254.9440
|
|
2.0 18 c=_ sp_ 1.7450 240.9880
|
|
2.0 18 c=_ s'_ 1.7450 255.7880
|
|
2.0 18 c=_ f_ 1.3950 285.1320
|
|
2.0 18 c=_ cl_ 1.7320 278.5132
|
|
2.0 18 c=_ br_ 1.8800 253.7008
|
|
2.0 18 c=_ i_ 2.0660 233.4432
|
|
2.0 18 c=_ si_ 1.8350 241.0424
|
|
2.0 18 c=_1 np_ 1.4100 331.8740
|
|
2.0 18 c=_1 o_ 1.3680 355.1988
|
|
2.0 18 c=_1 op_ 1.3550 340.5116
|
|
2.0 18 c=_1 o'_ 1.3550 312.9116
|
|
2.0 18 c=_1 h_ 1.0900 361.6000
|
|
2.0 18 c=_1 p_ 1.7250 250.9988
|
|
2.0 18 c=_1 s_ 1.7750 254.9440
|
|
2.0 18 c=_1 sp_ 1.7450 240.9880
|
|
2.0 18 c=_1 s'_ 1.7450 255.7880
|
|
2.0 18 c=_1 f_ 1.3950 285.1320
|
|
2.0 18 c=_1 cl_ 1.7320 278.5132
|
|
2.0 18 c=_1 br_ 1.8800 253.7008
|
|
2.0 18 c=_1 i_ 2.0660 233.4432
|
|
2.0 18 c=_1 si_ 1.8350 241.0424
|
|
2.0 18 c=_2 np_ 1.4100 331.8740
|
|
2.0 18 c=_2 o_ 1.3680 355.1988
|
|
2.0 18 c=_2 op_ 1.3550 340.5116
|
|
2.0 18 c=_2 o'_ 1.3550 312.9116
|
|
2.0 18 c=_2 h_ 1.0900 361.6000
|
|
2.0 18 c=_2 p_ 1.7250 250.9988
|
|
2.0 18 c=_2 s_ 1.7750 254.9440
|
|
2.0 18 c=_2 sp_ 1.7450 240.9880
|
|
2.0 18 c=_2 s'_ 1.7450 255.7880
|
|
2.0 18 c=_2 f_ 1.3950 285.1320
|
|
2.0 18 c=_2 cl_ 1.7320 278.5132
|
|
2.0 18 c=_2 br_ 1.8800 253.7008
|
|
2.0 18 c=_2 i_ 2.0660 233.4432
|
|
2.0 18 c=_2 si_ 1.8350 241.0424
|
|
2.0 18 c=_3 np_ 1.4100 331.8740
|
|
2.0 18 c=_3 o_ 1.3680 355.1988
|
|
2.0 18 c=_3 op_ 1.3550 340.5116
|
|
2.0 18 c=_3 o'_ 1.3550 312.9116
|
|
2.0 18 c=_3 h_ 1.0900 361.6000
|
|
2.0 18 c=_3 p_ 1.7250 250.9988
|
|
2.0 18 c=_3 s_ 1.7750 254.9440
|
|
2.0 18 c=_3 sp_ 1.7450 240.9880
|
|
2.0 18 c=_3 s'_ 1.7450 255.7880
|
|
2.0 18 c=_3 f_ 1.3950 285.1320
|
|
2.0 18 c=_3 cl_ 1.7320 278.5132
|
|
2.0 18 c=_3 br_ 1.8800 253.7008
|
|
2.0 18 c=_3 i_ 2.0660 233.4432
|
|
2.0 18 c=_3 si_ 1.8350 241.0424
|
|
2.0 18 cr_ n=_ 1.2600 560.0000
|
|
2.0 18 cr_ n=_1 1.2600 560.0000
|
|
2.0 18 cr_ n=_2 1.2600 560.0000
|
|
2.0 18 cr_ n=_3 1.2600 560.0000
|
|
2.0 18 cr_ n_ 1.3200 388.0000
|
|
2.0 18 ct_ ct_ 1.2040 800.0000
|
|
2.0 18 ct_ nt_ 1.1580 880.0000
|
|
2.0 18 ct_ na_ 1.3820 286.8096
|
|
2.0 18 ct_ n_ 1.3550 289.4448
|
|
2.0 18 ct_ n=_ 1.3550 342.2448
|
|
2.0 18 ct_ n=_1 1.3550 342.2448
|
|
2.0 18 ct_ n=_2 1.3550 342.2448
|
|
2.0 18 ct_ n=_3 1.3550 342.2448
|
|
2.0 18 ct_ n+_ 1.3820 278.3768
|
|
2.0 18 ct_ o_ 1.3130 367.8164
|
|
2.0 18 ct_ s_ 1.7200 271.4328
|
|
2.0 18 ct_ op_ 1.3000 346.4680
|
|
2.0 18 ct_ o'_ 1.3000 318.8680
|
|
2.0 18 ct_ sp_ 1.6900 256.0344
|
|
2.0 18 ct_ s'_ 1.6900 270.8344
|
|
2.0 18 ct_ p_ 1.6700 273.4668
|
|
2.0 18 ct_ h_ 1.0530 316.9016
|
|
2.0 18 ct_ f_ 1.3400 278.3932
|
|
2.0 18 ct_ cl_ 1.6770 292.1952
|
|
2.0 18 ct_ br_ 1.8250 268.8528
|
|
2.0 18 ct_ i_ 2.0110 248.9268
|
|
2.0 18 ct_ si_ 1.7800 267.2964
|
|
2.0 18 na_ na_ 1.3940 220.8000
|
|
2.0 18 na_ n_ 1.3670 221.6968
|
|
2.0 18 na_ np_ 1.3670 274.4968
|
|
2.0 18 na_ n=_ 1.3670 274.4968
|
|
2.0 18 na_ n=_1 1.3670 274.4968
|
|
2.0 18 na_ n=_2 1.3670 274.4968
|
|
2.0 18 na_ n=_3 1.3670 274.4968
|
|
2.0 18 na_ n+_ 1.3940 211.1592
|
|
2.0 18 na_ o_ 1.3250 301.3500
|
|
2.0 18 na_ s_ 1.7320 206.9404
|
|
2.0 18 na_ op_ 1.3120 274.1760
|
|
2.0 18 na_ o'_ 1.3120 246.5760
|
|
2.0 18 na_ sp_ 1.7020 190.9752
|
|
2.0 18 na_ s'_ 1.7020 205.7752
|
|
2.0 18 na_ p_ 1.6820 210.5400
|
|
2.0 18 na_ h_ 1.0260 457.4592
|
|
2.0 18 na_ f_ 1.3520 200.9852
|
|
2.0 18 na_ cl_ 1.6890 226.4260
|
|
2.0 18 na_ br_ 1.8370 203.8340
|
|
2.0 18 na_ i_ 2.0230 184.0104
|
|
2.0 18 na_ si_ 1.7920 204.4236
|
|
2.0 18 n_ n_ 1.3400 220.0000
|
|
2.0 18 n_ np_ 1.3400 272.8000
|
|
2.0 18 n_ n=_ 1.3400 272.8000
|
|
2.0 18 n_ n=_1 1.3400 272.8000
|
|
2.0 18 n_ n=_2 1.3400 272.8000
|
|
2.0 18 n_ n=_3 1.3400 272.8000
|
|
2.0 18 n_ n+_ 1.3670 210.6360
|
|
2.0 18 n_ o_ 1.2980 301.2632
|
|
2.0 18 n_ s_ 1.7050 210.6208
|
|
2.0 18 n_ op_ 1.2850 267.1080
|
|
2.0 18 n_ o'_ 1.2850 239.5080
|
|
2.0 18 n_ sp_ 1.6750 193.4844
|
|
2.0 18 n_ s'_ 1.6750 208.2844
|
|
2.0 18 n_ p_ 1.6550 219.9524
|
|
2.0 18 n_ h_ 1.0260 483.4512
|
|
2.0 18 n_ f_ 1.3250 189.3856
|
|
2.0 18 n_ cl_ 1.6620 227.5604
|
|
2.0 18 n_ br_ 1.8100 206.3980
|
|
2.0 18 n_ i_ 1.9960 186.6972
|
|
2.0 18 n_ si_ 1.7650 216.8064
|
|
2.0 18 np_ np_ 1.3400 408.0000
|
|
2.0 18 np_ n=_ 1.3400 325.6000
|
|
2.0 18 np_ n=_1 1.3400 325.6000
|
|
2.0 18 np_ n=_2 1.3400 325.6000
|
|
2.0 18 np_ n=_3 1.3400 325.6000
|
|
2.0 18 np_ n+_ 1.3670 263.4360
|
|
2.0 18 np_ o_ 1.2980 354.0632
|
|
2.0 18 np_ o'_ 1.2850 292.3080
|
|
2.0 18 np_ op_ 1.2850 319.9080
|
|
2.0 18 np_ s_ 1.7050 263.4208
|
|
2.0 18 np_ s'_ 1.6750 261.0844
|
|
2.0 18 np_ sp_ 1.6750 246.2844
|
|
2.0 18 np_ p_ 1.6550 272.7524
|
|
2.0 18 np_ h_ 1.0260 483.4512
|
|
2.0 18 np_ f_ 1.3250 242.1856
|
|
2.0 18 np_ cl_ 1.6620 280.3604
|
|
2.0 18 np_ br_ 1.8100 259.1980
|
|
2.0 18 np_ i_ 1.9960 239.4972
|
|
2.0 18 np_ si_ 1.7650 269.6064
|
|
2.0 18 n=_ n=_ 1.2100 651.2000
|
|
2.0 18 n=_3 n=_3 1.2100 651.2000
|
|
2.0 18 n=_1 n=_3 1.2100 651.2000
|
|
2.0 18 n=_2 n=_2 1.2760 488.0000
|
|
2.0 18 n=_1 n=_2 1.3400 325.6000
|
|
2.0 18 n=_1 n=_1 1.3400 325.6000
|
|
2.0 18 n=_2 n=_3 1.3400 325.6000
|
|
2.0 18 n=_ n+_ 1.3670 263.4360
|
|
2.0 18 n=_ o_ 1.2980 354.0632
|
|
2.0 18 n=_1 n+_ 1.3670 263.4360
|
|
2.0 18 n=_1 o_ 1.2980 354.0632
|
|
2.0 18 n=_2 n+_ 1.3670 263.4360
|
|
2.0 18 n=_2 o_ 1.2980 354.0632
|
|
2.0 18 n=_3 n+_ 1.3670 263.4360
|
|
2.0 18 n=_3 o_ 1.2980 354.0632
|
|
2.0 18 n=_ o'_ 1.1600 575.8720
|
|
2.0 18 n=_1 o'_ 1.2850 292.3080
|
|
2.0 18 n=_2 o'_ 1.2225 434.0900
|
|
2.0 18 n=_3 o'_ 1.1600 575.8720
|
|
2.0 18 n=_ op_ 1.2850 319.9080
|
|
2.0 18 n=_1 op_ 1.2850 319.9080
|
|
2.0 18 n=_2 op_ 1.2850 319.9080
|
|
2.0 18 n=_3 op_ 1.2850 319.9080
|
|
2.0 18 n=_ s_ 1.7050 263.4208
|
|
2.0 18 n=_1 s_ 1.7050 263.4208
|
|
2.0 18 n=_2 s_ 1.7050 263.4208
|
|
2.0 18 n=_3 s_ 1.7050 263.4208
|
|
2.0 18 n=_ sp_ 1.6750 246.2844
|
|
2.0 18 n=_1 sp_ 1.6750 246.2844
|
|
2.0 18 n=_2 sp_ 1.6750 246.2844
|
|
2.0 18 n=_3 sp_ 1.6750 246.2844
|
|
2.0 18 n=_ s'_ 1.5900 489.2400
|
|
2.0 18 n=_1 s'_ 1.6750 261.0844
|
|
2.0 18 n=_2 s'_ 1.6325 375.1624
|
|
2.0 18 n=_3 s'_ 1.5900 489.2400
|
|
2.0 18 n=_ p_ 1.6550 272.7524
|
|
2.0 18 n=_ h_ 1.0380 551.2061
|
|
2.0 18 n=_ f_ 1.3250 242.1856
|
|
2.0 18 n=_ cl_ 1.6620 280.3604
|
|
2.0 18 n=_ br_ 1.8100 259.1980
|
|
2.0 18 n=_ i_ 1.9960 239.4972
|
|
2.0 18 n=_ si_ 1.7650 269.6064
|
|
2.0 18 n=_1 p_ 1.6550 272.7524
|
|
2.0 18 n=_1 h_ 1.0380 551.2061
|
|
2.0 18 n=_1 f_ 1.3250 242.1856
|
|
2.0 18 n=_1 cl_ 1.6620 280.3604
|
|
2.0 18 n=_1 br_ 1.8100 259.1980
|
|
2.0 18 n=_1 i_ 1.9960 239.4972
|
|
2.0 18 n=_1 si_ 1.7650 269.6064
|
|
2.0 18 n=_2 p_ 1.6550 272.7524
|
|
2.0 18 n=_2 h_ 1.0380 551.2061
|
|
2.0 18 n=_2 f_ 1.3250 242.1856
|
|
2.0 18 n=_2 cl_ 1.6620 280.3604
|
|
2.0 18 n=_2 br_ 1.8100 259.1980
|
|
2.0 18 n=_2 i_ 1.9960 239.4972
|
|
2.0 18 n=_2 si_ 1.7650 269.6064
|
|
2.0 18 n=_3 p_ 1.6550 272.7524
|
|
2.0 18 n=_3 h_ 1.0380 551.2061
|
|
2.0 18 n=_3 f_ 1.3250 242.1856
|
|
2.0 18 n=_3 cl_ 1.6620 280.3604
|
|
2.0 18 n=_3 br_ 1.8100 259.1980
|
|
2.0 18 n=_3 i_ 1.9960 239.4972
|
|
2.0 18 n=_3 si_ 1.7650 269.6064
|
|
2.0 18 n+_ n+_ 1.3940 193.5604
|
|
2.0 18 n+_ o_ 1.3250 291.0020
|
|
2.0 18 n+_ s_ 1.7320 200.1168
|
|
2.0 18 n+_ op_ 1.3120 261.7060
|
|
2.0 18 n+_ o'_ 1.3120 234.1060
|
|
2.0 18 n+_ sp_ 1.7020 183.2952
|
|
2.0 18 n+_ s'_ 1.7020 198.0952
|
|
2.0 18 n+_ p_ 1.6820 209.1536
|
|
2.0 18 n+_ h_ 1.0650 461.1848
|
|
2.0 18 n+_ f_ 1.3520 178.0372
|
|
2.0 18 n+_ cl_ 1.6890 217.7248
|
|
2.0 18 n+_ br_ 1.8370 196.5940
|
|
2.0 18 n+_ i_ 2.0230 177.2764
|
|
2.0 18 n+_ si_ 1.7920 206.9412
|
|
2.0 18 nz_ nz_ 1.0976 1632.4955
|
|
2.0 18 nt_ nt_ 1.0976 1632.4955
|
|
2.0 18 o_ o_ 1.2080 833.6868
|
|
2.0 18 o_ s_ 1.6930 288.0848
|
|
2.0 18 o_ op_ 1.2430 350.7720
|
|
2.0 18 o_ o'_ 1.2430 323.1720
|
|
2.0 18 o_ sp_ 1.6330 271.9584
|
|
2.0 18 o_ s'_ 1.6330 286.7584
|
|
2.0 18 o_ p_ 1.6100 245.2000
|
|
2.0 18 o_ si_ 1.6650 392.8000
|
|
2.0 18 o_ h_ 0.9600 493.8480
|
|
2.0 18 o_ f_ 1.4180 224.0000
|
|
2.0 18 o_ cl_ 1.6500 307.0632
|
|
2.0 18 o_ br_ 1.7980 284.7988
|
|
2.0 18 o_ i_ 1.9840 264.9868
|
|
2.0 18 o'_ o'_ 1.1100 484.8000
|
|
2.0 18 o'_ op_ 1.2300 272.4000
|
|
2.0 18 o'_ s_ 1.5900 360.4188
|
|
2.0 18 o'_ sp_ 1.5600 341.2736
|
|
2.0 18 o'_ s'_ 1.5400 421.5188
|
|
2.0 18 o'_ p_ 1.4800 524.0000
|
|
2.0 18 o'_ h_ 0.9830 458.4610
|
|
2.0 18 o'_ f_ 1.2700 204.0505
|
|
2.0 18 o'_ cl_ 1.6070 251.7939
|
|
2.0 18 o'_ br_ 1.7550 233.2954
|
|
2.0 18 o'_ i_ 1.9410 213.2317
|
|
2.0 18 o'_ si_ 1.6500 454.7464
|
|
2.0 18 op_ op_ 1.2300 300.0000
|
|
2.0 18 op_ s_ 1.6800 266.7748
|
|
2.0 18 op_ sp_ 1.6500 247.8440
|
|
2.0 18 op_ s'_ 1.6200 262.9744
|
|
2.0 18 op_ p_ 1.6300 286.0904
|
|
2.0 18 op_ h_ 0.9830 486.0610
|
|
2.0 18 op_ f_ 1.2700 231.6505
|
|
2.0 18 op_ cl_ 1.6070 279.3939
|
|
2.0 18 op_ br_ 1.7550 260.8954
|
|
2.0 18 op_ i_ 1.9410 240.8317
|
|
2.0 18 op_ si 1.5870 292.2400
|
|
2.0 18 o-_ p_ 1.4800 428.0000
|
|
2.0 18 s_ s_ 2.0547 180.0000
|
|
2.0 18 s_ sp_ 2.0400 175.1260
|
|
2.0 18 s_ s'_ 2.0400 189.9260
|
|
2.0 18 s_ p_ 2.0200 186.8792
|
|
2.0 18 s_ h_ 1.3300 274.1288
|
|
2.0 18 s_ f_ 1.6900 204.8184
|
|
2.0 18 s_ cl_ 2.0270 212.0812
|
|
2.0 18 s_ br_ 2.1750 187.8836
|
|
2.0 18 s_ i_ 2.3610 167.7624
|
|
2.0 18 s_ si_ 2.1300 177.2928
|
|
2.0 18 s'_ s'_ 1.9700 320.0000
|
|
2.0 18 s'_ p_ 1.9700 255.2524
|
|
2.0 18 s'_ h_ 1.3730 316.8138
|
|
2.0 18 s'_ f_ 1.6600 195.3021
|
|
2.0 18 s'_ cl_ 1.9970 211.1368
|
|
2.0 18 s'_ br_ 2.1450 187.6017
|
|
2.0 18 s'_ i_ 2.3310 167.6272
|
|
2.0 18 s'_ si_ 2.0800 247.5744
|
|
2.0 18 s-_ p_ 1.9800 210.9800
|
|
2.0 18 sp_ sp_ 2.0100 160.0000
|
|
2.0 18 sp_ s'_ 1.9900 240.0000
|
|
2.0 18 sp_ p_ 1.9900 175.1796
|
|
2.0 18 sp_ h_ 1.3730 236.5449
|
|
2.0 18 sp_ f_ 1.6600 180.5021
|
|
2.0 18 sp_ cl_ 1.9970 196.3368
|
|
2.0 18 sp_ br_ 2.1450 172.8017
|
|
2.0 18 sp_ i_ 2.3310 152.8272
|
|
2.0 18 sp_ si_ 2.1000 167.4260
|
|
2.0 18 p_ p_ 1.9700 176.0000
|
|
2.0 18 p_ h_ 1.4300 224.0000
|
|
2.0 18 p_ f_ 1.5400 230.3664
|
|
2.0 18 p_ cl_ 2.0430 208.8228
|
|
2.0 18 p_ br_ 2.1800 183.1472
|
|
2.0 18 p_ i_ 2.3110 162.7080
|
|
2.0 18 p_ si_ 1.9170 168.2072
|
|
2.0 18 h_ h_ 0.7461 398.7301
|
|
2.0 18 h_ f_ 1.0230 520.7304
|
|
2.0 18 h_ cl_ 1.3600 345.9024
|
|
2.0 18 h_ br_ 1.5080 314.1728
|
|
2.0 18 h_ i_ 1.6940 292.0432
|
|
2.0 18 h_ si_ 1.4630 288.3168
|
|
2.0 18 d_ d_ 0.7416 398.2392
|
|
2.0 18 f_ f_ 1.4170 259.0683
|
|
2.0 18 f_ cl_ 1.6470 207.1180
|
|
2.0 18 f_ br_ 1.7950 193.5000
|
|
2.0 18 f_ i_ 1.9810 174.1664
|
|
2.0 18 f_ si_ 1.5870 297.3400
|
|
2.0 18 cl_ cl_ 1.9880 236.5339
|
|
2.0 18 cl_ br_ 2.1320 209.1876
|
|
2.0 18 cl_ i_ 2.3180 189.3396
|
|
2.0 18 cl_ si_ 2.0870 207.9748
|
|
2.0 18 br_ br_ 2.2900 175.6329
|
|
2.0 18 br_ i_ 2.4660 165.6156
|
|
2.0 18 br_ si_ 2.2350 180.2320
|
|
2.0 18 i_ i_ 2.6620 123.2110
|
|
2.0 18 i_ si_ 2.4210 158.9664
|
|
2.0 18 si_ si_ 2.1900 144.0000
|
|
|
|
|
|
#quadratic_angle cvff_auto
|
|
|
|
> E = K2 * (Theta - Theta0)^2
|
|
|
|
!Ver Ref I J K Theta0 K2
|
|
!---- --- ---- ---- ---- -------- -------
|
|
2.0 18 c3m_ c3m_ c3m_ 60.0000 46.0000
|
|
2.0 18 c3m_ c3m_ *7 109.5000 46.0000
|
|
2.0 18 c4m_ c3m_ *7 109.5000 46.0000
|
|
2.0 18 c_ c3m_ *7 109.5000 46.0000
|
|
2.0 18 n_ c3m_ *6 109.5000 50.0000
|
|
2.0 18 n3m_ c3m_ *6 109.5000 50.0000
|
|
2.0 18 n4m_ c3m_ *6 109.5000 50.0000
|
|
2.0 18 n3m_ c3m_ c3m_ 60.0000 50.0000
|
|
2.0 18 n3m_ c3m_ n3m_ 60.0000 50.0000
|
|
2.0 18 n_ c3m_ c_ 112.0000 50.0000
|
|
2.0 18 n_ c3m_ c3m_ 112.0000 50.0000
|
|
2.0 18 n_ c3m_ c4m_ 112.0000 50.0000
|
|
2.0 18 o_ c3m_ *5 109.5000 70.0000
|
|
2.0 18 o'_ c3m_ *5 109.5000 70.0000
|
|
2.0 18 o3e_ c3m_ *5 109.5000 70.0000
|
|
2.0 18 o3e_ c3m_ c3m_ 60.0000 70.0000
|
|
2.0 18 o4e_ c3m_ *5 109.5000 70.0000
|
|
2.0 18 s_ c3m_ *4 109.5000 62.0000
|
|
2.0 18 s'_ c3m_ *4 109.5000 62.0000
|
|
2.0 18 s3e_ c3m_ *4 109.5000 62.0000
|
|
2.0 18 s3e_ c3m_ c3m_ 60.0000 62.0000
|
|
2.0 18 s3e_ c3m_ s3e_ 60.0000 62.0000
|
|
2.0 18 s4e_ c3m_ *4 109.5000 62.0000
|
|
2.0 18 h_ c3m_ *2 109.5000 44.0000
|
|
2.0 18 f_ c3m_ *3 107.8000 95.0000
|
|
2.0 18 f_ c3m_ h_ 107.1000 62.0000
|
|
2.0 18 si_ c3m_ *1 112.3000 34.6000
|
|
2.0 18 * c3m_ * 109.5000 60.0000
|
|
2.0 18 c4m_ c4m_ c4m_ 95.0000 46.0000
|
|
2.0 18 c4m_ c4m_ n4m_ 88.3400 50.0000
|
|
2.0 18 c4m_ c4m_ o4e_ 91.8400 70.0000
|
|
2.0 18 c4m_ c4m_ s4e_ 94.5900 62.0000
|
|
2.0 18 c3m_ c4m_ *7 109.5000 46.0000
|
|
2.0 18 c4m_ c4m_ *7 109.5000 46.0000
|
|
2.0 18 c4m_ c4m_ o_ 121.0000 46.0000
|
|
2.0 18 c_ c4m_ *7 109.5000 46.0000
|
|
2.0 18 n_ c4m_ *6 109.5000 50.0000
|
|
2.0 18 n3m_ c4m_ *6 109.5000 50.0000
|
|
2.0 18 n4m_ c4m_ *6 109.5000 50.0000
|
|
2.0 18 n4m_ c4m_ n4m_ 88.4000 50.0000
|
|
2.0 18 n4m_ c4m_ o4m_ 90.0000 70.0000
|
|
2.0 18 n4m_ c4m_ s4m_ 89.0000 62.0000
|
|
2.0 18 n_ c4m_ c_ 112.0000 50.0000
|
|
2.0 18 n_ c4m_ c3m_ 112.0000 50.0000
|
|
2.0 18 n_ c4m_ c4m_ 112.0000 50.0000
|
|
2.0 18 o_ c4m_ *5 109.5000 70.0000
|
|
3.3 33 beoh_ o_ h_ 109.5000 0.0000
|
|
2.0 18 o'_ c4m_ *5 109.5000 70.0000
|
|
2.0 18 o3e_ c4m_ *5 109.5000 70.0000
|
|
2.0 18 o4e_ c4m_ *5 109.5000 70.0000
|
|
2.0 18 o4e_ c4m_ o4e_ 90.0000 70.0000
|
|
2.0 18 o4e_ c4m_ s4e_ 89.0000 70.0000
|
|
2.0 18 s_ c4m_ *4 109.5000 62.0000
|
|
2.0 18 s'_ c4m_ *4 109.5000 62.0000
|
|
2.0 18 s3e_ c4m_ *4 109.5000 62.0000
|
|
2.0 18 s4e_ c4m_ s4e_ 91.0000 62.0000
|
|
2.0 18 s4e_ c4m_ *4 109.5000 62.0000
|
|
2.0 18 h_ c4m_ *2 109.5000 44.0000
|
|
2.0 18 f_ c4m_ *3 107.8000 95.0000
|
|
2.0 18 f_ c4m_ h_ 107.1000 62.0000
|
|
2.0 18 si_ c4m_ *1 112.3000 34.6000
|
|
2.0 18 * c4m_ * 109.5000 60.0000
|
|
2.0 18 c3m_ c_ *7 109.5000 46.0000
|
|
2.0 18 c4m_ c_ *7 109.5000 46.0000
|
|
2.0 18 n3m_ c_ *6 109.5000 50.0000
|
|
2.0 18 n4m_ c_ *6 109.5000 50.0000
|
|
2.0 18 n3m_ c_ c_ 114.0000 50.0000
|
|
2.0 18 n4m_ c_ c_ 114.0000 50.0000
|
|
2.0 18 n_ c_ c3m_ 114.0000 50.0000
|
|
2.0 18 n_ c_ c4m_ 114.0000 50.0000
|
|
2.0 18 s3m_ c_ *4 109.5000 62.0000
|
|
2.0 18 s4m_ c_ *4 109.5000 62.0000
|
|
2.0 18 c3m_ c'_ *9 120.0000 40.0000
|
|
2.0 18 c4m_ c'_ *9 120.0000 40.0000
|
|
2.0 18 n3m_ c'_ *8 120.0000 53.5000
|
|
2.0 18 n4m_ c'_ *8 120.0000 53.5000
|
|
2.0 18 s3e_ c'_ *5 120.0000 40.0000
|
|
2.0 18 s4e_ c'_ *5 120.0000 40.0000
|
|
2.0 18 n3m_ c'_ c_ 114.0000 82.0000
|
|
2.0 18 n4m_ c'_ c_ 114.0000 82.0000
|
|
2.0 18 o'_ c'_ n3m_ 125.0000 145.0000
|
|
2.0 18 o'_ c'_ n4m_ 123.0000 145.0000
|
|
2.0 18 c3m_ cp_ *7 120.0000 80.0000
|
|
2.0 18 c4m_ cp_ *7 120.0000 80.0000
|
|
2.0 18 n3m_ cp_ *6 120.0000 102.0000
|
|
2.0 18 n4m_ cp_ *6 120.0000 102.0000
|
|
2.0 18 s3e_ cp_ *4 120.0000 89.0000
|
|
2.0 18 s4e_ cp_ *4 120.0000 89.0000
|
|
2.0 18 c3m_ c=_ *7 120.0000 36.2000
|
|
2.0 18 c4m_ c=_ *7 120.0000 36.2000
|
|
2.0 18 n3m_ c=_ *6 120.0000 90.0000
|
|
2.0 18 n4m_ c=_ *6 120.0000 90.0000
|
|
2.0 18 s3e_ c=_ *4 120.0000 40.0000
|
|
2.0 18 s4e_ c=_ *4 120.0000 40.0000
|
|
2.0 18 c3m_ na_ *9 109.0000 80.0000
|
|
2.0 18 c4m_ na_ *9 109.0000 80.0000
|
|
2.0 18 n3m_ na_ *8 109.0000 80.0000
|
|
2.0 18 n4m_ na_ *8 109.0000 80.0000
|
|
2.0 18 s3e_ na_ *5 109.0000 80.0000
|
|
2.0 18 s4e_ na_ *5 109.0000 80.0000
|
|
2.0 18 c_ n3m_ *9 114.0000 80.0000
|
|
2.0 18 c_ n3m_ c3m_ 113.0000 80.0000
|
|
2.0 18 c3m_ n3m_ c3m_ 60.0000 80.0000
|
|
2.0 18 n_ n3m_ *8 109.0000 80.0000
|
|
2.0 18 n3m_ n3m_ *8 109.0000 80.0000
|
|
2.0 18 n4m_ n3m_ *8 109.0000 80.0000
|
|
2.0 18 o_ n3m_ *7 109.0000 80.0000
|
|
2.0 18 o'_ n3m_ *6 114.0000 80.0000
|
|
2.0 18 s_ n3m_ *5 109.0000 80.0000
|
|
2.0 18 s3e_ n3m_ *5 109.0000 80.0000
|
|
2.0 18 s4e_ n3m_ *5 109.0000 80.0000
|
|
2.0 18 s'_ n3m_ *4 114.0000 80.0000
|
|
2.0 18 h_ n3m_ *3 110.0000 41.6000
|
|
2.0 18 h_ n3m_ c3m_ 110.0000 41.6000
|
|
2.0 18 f_ n3m_ *2 109.0000 80.0000
|
|
2.0 18 si_ n3m_ *1 109.0000 41.6000
|
|
2.0 18 * n3m_ * 109.0000 80.0000
|
|
2.0 18 c_ n4m_ *9 110.0000 80.0000
|
|
2.0 18 c4m_ n4m_ c4m_ 91.3800 80.0000
|
|
2.0 18 n_ n4m_ *8 109.0000 80.0000
|
|
2.0 18 n3m_ n4m_ *8 109.0000 80.0000
|
|
2.0 18 n4m_ n4m_ *8 109.0000 80.0000
|
|
2.0 18 o_ n4m_ *7 109.0000 80.0000
|
|
2.0 18 o'_ n4m_ *6 114.0000 80.0000
|
|
2.0 18 s_ n4m_ *5 109.0000 80.0000
|
|
2.0 18 s3e_ n4m_ *5 109.0000 80.0000
|
|
2.0 18 s4e_ n4m_ *5 109.0000 80.0000
|
|
2.0 18 s'_ n4m_ *4 114.0000 80.0000
|
|
2.0 18 h_ n4m_ *3 110.0000 41.6000
|
|
2.0 18 h_ n4m_ c4m_ 110.0000 41.6000
|
|
2.0 18 f_ n4m_ *2 109.0000 80.0000
|
|
2.0 18 si_ n4m_ *1 109.0000 41.6000
|
|
2.0 18 * n4m_ * 109.0000 80.0000
|
|
2.0 18 c3m_ n_ *9 120.0000 50.0000
|
|
2.0 18 c4m_ n_ *9 120.0000 50.0000
|
|
2.0 18 s3e_ n_ *5 120.0000 50.0000
|
|
2.0 18 s4e_ n_ *5 120.0000 50.0000
|
|
2.0 18 c3m_ np_ *7 120.0000 75.0000
|
|
2.0 18 c4m_ np_ *7 120.0000 75.0000
|
|
2.0 18 s3e_ np_ *4 120.0000 75.0000
|
|
2.0 18 s4e_ np_ *4 120.0000 75.0000
|
|
2.0 18 c3m_ o_ *7 109.5000 60.0000
|
|
2.0 18 c4m_ o_ *7 109.5000 60.0000
|
|
2.0 18 c3m_ o3e_ c3m_ 58.9580 60.0000
|
|
2.0 18 c4m_ o4e_ c4m_ 91.7370 60.0000
|
|
2.0 18 n3m_ o_ *6 120.0000 72.0000
|
|
2.0 18 n4m_ o_ *6 120.0010 72.0000
|
|
2.0 18 s3e_ o_ *4 109.5000 60.0000
|
|
2.0 18 s4e_ o_ *4 109.5000 60.0000
|
|
2.0 18 * op_ * 108.0000 75.0000
|
|
2.0 18 si_ op_ *1 106.0000 27.5000
|
|
2.0 18 c3m_ s_ *7 99.0000 58.0000
|
|
2.0 18 c4m_ s_ *7 99.0000 58.0000
|
|
2.0 18 n3m_ s_ *6 113.1000 42.3000
|
|
2.0 18 n4m_ s_ *6 113.1000 42.3000
|
|
2.0 18 s3e_ s_ *4 103.5000 75.0000
|
|
2.0 18 s4e_ s_ *4 103.5000 75.0000
|
|
2.0 18 c3m_ s3e_ c3m_ 44.5000 58.0000
|
|
2.0 18 c3m_ s3e_ *7 99.0000 58.0000
|
|
2.0 18 c4m_ s3e_ *7 99.0000 58.0000
|
|
2.0 18 c_ s3e_ *7 99.0000 58.0000
|
|
2.0 18 n_ s3e_ *6 113.1000 42.3000
|
|
2.0 18 n3m_ s3e_ *6 113.1000 42.3000
|
|
2.0 18 n4m_ s3e_ *6 113.1000 42.3000
|
|
2.0 18 o_ s3e_ *5 113.1000 42.3000
|
|
2.0 18 o'_ s3e_ *5 113.1000 42.3000
|
|
2.0 18 s3e_ s3e_ *4 103.5000 75.0000
|
|
2.0 18 s4e_ s3e_ *4 103.5000 75.0000
|
|
2.0 18 s'_ s3e_ *4 109.5000 75.0000
|
|
2.0 18 s_ s3e_ *4 109.5000 75.0000
|
|
2.0 18 h_ s3e_ *2 112.0000 31.8000
|
|
2.0 18 f_ s3e_ *3 109.5000 75.0000
|
|
2.0 18 si_ s3e_ *1 109.5000 48.0000
|
|
2.0 18 * s3e_ * 109.5000 75.0000
|
|
2.0 18 c4m_ s4e_ c4m_ 85.9200 58.0000
|
|
2.0 18 c3m_ s4e_ *7 99.0000 58.0000
|
|
2.0 18 c4m_ s4e_ *7 99.0000 58.0000
|
|
2.0 18 c_ s4e_ *7 99.0000 58.0000
|
|
2.0 18 n_ s4e_ *6 113.1000 42.3000
|
|
2.0 18 n3m_ s4e_ *6 113.1000 42.3000
|
|
2.0 18 n4m_ s4e_ *6 113.1000 42.3000
|
|
2.0 18 o_ s4e_ *5 113.1000 42.3000
|
|
2.0 18 o'_ s4e_ *5 113.1000 42.3000
|
|
2.0 18 s3e_ s4e_ *4 103.5000 75.0000
|
|
2.0 18 s4e_ s4e_ *4 103.5000 75.0000
|
|
2.0 18 s'_ s4e_ *4 109.5000 75.0000
|
|
2.0 18 s_ s4e_ *4 109.5000 75.0000
|
|
2.0 18 h_ s4e_ *2 112.0000 31.8000
|
|
2.0 18 f_ s4e_ *3 109.5000 75.0000
|
|
2.0 18 si_ s4e_ *1 109.5000 48.0000
|
|
2.0 18 * s4e_ * 109.5000 75.0000
|
|
2.0 18 c3m_ sp_ *7 92.5670 126.5060
|
|
2.0 18 c4m_ sp_ *7 92.5670 126.5060
|
|
2.0 18 c3m_ p_ *9 109.5000 45.0000
|
|
2.0 18 c4m_ p_ *9 109.5000 45.0000
|
|
2.0 18 c3m_ si_ *7 113.5000 44.4000
|
|
2.0 18 c4m_ si_ *7 113.5000 44.4000
|
|
2.0 18 c_ c_ *7 109.5000 46.0000
|
|
2.0 18 n_ c_ *6 109.5000 50.0000
|
|
2.0 18 n_ c_ c_ 114.0000 50.0000
|
|
2.0 18 o_ c_ *5 109.5000 70.0000
|
|
2.0 18 s_ c_ *4 109.5000 62.0000
|
|
2.0 18 s'_ c_ *4 109.5000 62.0000
|
|
2.0 18 c_ c_ o_ 110.5000 46.0000
|
|
2.0 18 c_ c_ s_ 115.0000 46.0000
|
|
2.0 18 h_ c_ *2 109.5000 44.0000
|
|
2.0 18 f_ c_ *3 107.8000 95.0000
|
|
2.0 18 f_ c_ h_ 107.1000 62.0000
|
|
2.0 18 si_ c_ *1 112.3000 34.6000
|
|
2.0 18 * c_ * 109.5000 60.0000
|
|
2.0 18 c_ c'_ c_ 115.0000 40.0000
|
|
2.0 18 c_ c'_ *9 120.0000 40.0000
|
|
2.0 18 n_ c'_ *8 120.0000 53.5000
|
|
2.0 18 o_ c'_ *7 110.0000 122.0000
|
|
2.0 18 o'_ c'_ *6 120.0000 68.0000
|
|
2.0 18 s_ c'_ *5 120.0000 40.0000
|
|
2.0 18 s'_ c'_ *4 123.0000 80.0000
|
|
2.0 18 h_ c'_ *2 110.0000 55.0000
|
|
2.0 18 n_ c'_ n_ 120.0000 102.0000
|
|
2.0 18 n_ c'_ c_ 114.0000 82.0000
|
|
2.0 18 o'_ c'_ o_ 123.0000 145.0000
|
|
2.0 18 o'_ c'_ h_ 120.0000 55.0000
|
|
2.0 18 o'_ c'_ n_ 123.0000 145.0000
|
|
2.0 18 h_ c'_ h_ 117.0200 26.3900
|
|
2.0 18 f_ c'_ *3 120.0000 99.0000
|
|
2.0 18 si_ c'_ *1 120.0000 34.6000
|
|
2.0 18 * c'_ * 120.0000 65.0000
|
|
2.0 18 c_ cp_ *7 120.0000 80.0000
|
|
2.0 18 n_ cp_ *6 120.0000 102.0000
|
|
2.0 18 o_ cp_ *5 120.0000 60.0000
|
|
2.0 18 o'_ cp_ *5 120.0000 60.0000
|
|
2.0 18 s_ cp_ *4 120.0000 89.0000
|
|
2.0 18 s_ cp_ c_ 114.0000 89.0000
|
|
2.0 18 s'_ cp_ *4 120.0000 60.0000
|
|
2.0 18 h_ cp_ *2 120.0000 37.0000
|
|
2.0 18 f_ cp_ *3 120.0000 99.0000
|
|
2.0 18 si_ cp_ *1 120.0000 34.6000
|
|
2.0 18 * cp_ * 120.0000 65.0000
|
|
2.0 18 c_ c=_ *7 120.0000 36.2000
|
|
2.0 18 n_ c=_ *6 120.0000 90.0000
|
|
2.0 18 o_ c=_ *5 120.0000 68.0000
|
|
2.0 18 o'_ c=_ *5 120.0000 68.0000
|
|
2.0 18 s'_ c=_ *4 120.0000 40.0000
|
|
2.0 18 s_ c=_ *4 120.0000 40.0000
|
|
2.0 18 h_ c=_ *2 120.0000 37.5000
|
|
2.0 18 f_ c=_ *3 120.0000 96.0000
|
|
2.0 18 si_ c=_ *1 120.0000 34.6000
|
|
2.0 18 * c=_ * 120.0000 60.0000
|
|
2.0 18 * ct_ * 180.0000 200.0000
|
|
2.0 18 c_ na_ *9 109.0000 80.0000
|
|
2.0 18 n_ na_ *8 109.0000 80.0000
|
|
2.0 18 o_ na_ *7 109.0000 80.0000
|
|
2.0 18 o'_ na_ *6 114.0000 80.0000
|
|
2.0 18 s_ na_ *5 109.0000 80.0000
|
|
2.0 18 s'_ na_ *4 114.0000 80.0000
|
|
2.0 18 f_ na_ *2 109.0000 80.0000
|
|
2.0 18 h_ na_ *3 110.0000 41.6000
|
|
2.0 18 si_ na_ *1 109.0000 41.6000
|
|
2.0 18 * na_ * 109.0000 80.0000
|
|
2.0 18 c_ n_ *9 120.0000 50.0000
|
|
2.0 18 n_ n_ *8 120.0000 50.0000
|
|
2.0 18 o_ n_ *7 120.0000 50.0000
|
|
2.0 18 o'_ n_ *6 120.0000 80.0000
|
|
2.0 18 s_ n_ *5 120.0000 50.0000
|
|
2.0 18 s'_ n_ *4 120.0000 70.0000
|
|
2.0 18 f_ n_ *2 120.0000 50.0000
|
|
2.0 18 h_ n_ *3 122.0000 35.0000
|
|
2.0 18 si_ n_ *1 120.0000 35.0000
|
|
2.0 18 * n_ * 120.0000 50.0000
|
|
2.0 18 c_ np_ *7 120.0000 75.0000
|
|
2.0 18 n_ np_ *6 120.0000 75.0000
|
|
2.0 18 o_ np_ *5 120.0000 75.0000
|
|
2.0 18 o'_ np_ *5 120.0000 75.0000
|
|
2.0 18 s_ np_ *4 120.0000 75.0000
|
|
2.0 18 s'_ np_ *4 120.0000 75.0000
|
|
2.0 18 f_ np_ *2 120.0000 75.0000
|
|
2.0 18 h_ np_ *3 120.0000 27.5000
|
|
2.0 18 si_ np_ *1 120.0000 27.5000
|
|
2.0 18 * np_ * 120.0000 75.0000
|
|
2.0 18 * nt_ * 180.0 50.0
|
|
2.0 18 c_ o_ *7 109.5000 60.0000
|
|
2.0 18 n_ o_ *6 120.0000 72.0000
|
|
2.0 18 o_ o_ *5 109.5000 60.0000
|
|
2.0 18 o'_ o_ *5 109.5000 60.0000
|
|
2.0 18 s_ o_ *4 109.5000 60.0000
|
|
2.0 18 s'_ o_ *4 109.5000 60.0000
|
|
2.0 18 h_ o_ *2 109.0000 58.5000
|
|
2.0 18 h_ o*_ h_ 104.5000 50.0000
|
|
2.0 18 f_ o_ *3 109.5000 60.0000
|
|
2.0 18 si_ o_ *1 124.1000 56.4000
|
|
2.0 18 si_ o_ si 149.8000 31.1000
|
|
2.0 18 * o_ * 109.5000 60.0000
|
|
2.0 18 c_ s_ *7 102.0000 58.0000
|
|
2.0 18 n_ s_ *6 113.1000 42.3000
|
|
2.0 18 o_ s_ *5 113.1000 42.3000
|
|
2.0 18 o'_ s_ *5 113.1000 42.3000
|
|
2.0 18 s_ s_ *4 103.5000 75.0000
|
|
2.0 18 s'_ s_ *4 109.5000 75.0000
|
|
2.0 18 h_ s_ *2 112.0000 31.8000
|
|
2.0 18 f_ s_ *3 109.5000 75.0000
|
|
2.0 18 si_ s_ *1 109.5000 48.0000
|
|
2.0 18 * s_ * 109.5000 50.0000
|
|
2.0 18 c_ sp_ *7 92.5670 126.5060
|
|
2.0 18 n_ sp_ *6 92.5670 126.5060
|
|
2.0 18 o_ sp_ *5 92.5670 126.5060
|
|
2.0 18 o'_ sp_ *5 92.5670 126.5060
|
|
2.0 18 s_ sp_ *4 92.5670 126.5060
|
|
2.0 18 s'_ sp_ *4 92.5670 126.5060
|
|
2.0 18 h_ sp_ *2 96.0000 48.0000
|
|
2.0 18 f_ sp_ *3 92.5670 126.5060
|
|
2.0 18 si_ sp_ *1 96.0000 48.0000
|
|
2.0 18 * sp_ * 92.5670 120.0000
|
|
2.0 18 c_ p_ *9 109.5000 45.0000
|
|
2.0 18 n_ p_ *8 109.5000 45.0000
|
|
2.0 18 o_ p_ *7 109.5000 45.0000
|
|
2.0 18 o'_ p_ *6 120.0000 110.0000
|
|
2.0 18 s_ p_ *5 109.5000 45.0000
|
|
2.0 18 s'_ p_ *4 120.0000 100.0000
|
|
2.0 18 h_ p_ *2 109.5000 45.0000
|
|
2.0 18 f_ p_ *3 109.5000 45.0000
|
|
2.0 18 si_ p_ *1 109.5000 30.0000
|
|
2.0 18 * p_ * 109.5000 45.0000
|
|
2.0 18 c_ si_ *7 113.5000 44.4000
|
|
2.0 18 n_ si_ *6 113.5000 44.4000
|
|
2.0 18 o_ si_ *5 113.1000 42.3000
|
|
2.0 18 s_ si_ *4 113.1000 42.3000
|
|
2.0 18 h_ si_ *2 112.0000 31.8000
|
|
2.0 18 f_ si_ *3 117.3000 44.1000
|
|
2.0 18 si_ si_ *1 113.4000 33.3000
|
|
2.0 18 * si_ * 113.5000 44.4000
|
|
|
|
|
|
|
|
|
|
#torsion_1 cvff_auto
|
|
|
|
> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
|
|
|
|
!Ver Ref I J K L Kphi n Phi0
|
|
!---- --- ---- ---- ---- ---- ------- ------ -------
|
|
2.0 18 * c_ n3n_ * 0.0500 3 0.
|
|
2.0 18 * c'_ n3n_ * 0.7000 2 180.
|
|
2.0 18 * cp_ n3n_ * 0.5000 2 180.
|
|
2.0 18 * c=_ n3n_ * 0.5000 2 180.
|
|
2.0 18 * c=_1 n3n_ * 0.7000 2 180.
|
|
2.0 18 * c=_2 n3n_ * 0.7000 2 180.
|
|
2.0 18 * c=_3 n3n_ * 0.7000 2 180.
|
|
2.0 18 * ct_ n3n_ * 0.0000 0 0.
|
|
2.0 18 * na_ n3n_ * 0.0000 0 0.
|
|
2.0 18 * n_ n3n_ * 0.0500 2 180.
|
|
2.0 18 * n3n_ n3n_ * 0.0500 2 180.
|
|
2.0 18 * np_ n3n_ * 0.0500 2 180.
|
|
2.0 18 * n=_ n3n_ * 0.0500 2 180.
|
|
2.0 18 * n=_1 n3n_ * 0.0500 2 180.
|
|
2.0 18 * n=_2 n3n_ * 0.0500 2 180.
|
|
2.0 18 * n=_3 n3n_ * 0.0500 2 180.
|
|
2.0 18 * o_ n3n_ * 0.3000 3 0.
|
|
2.0 18 * s_ n3n_ * 0.3000 2 0.
|
|
2.0 18 * si_ n3n_ * 0.0500 3 0.
|
|
2.0 18 * c_ c_ * 0.1580 3 0.
|
|
2.0 18 * c_ c'_ * 0.0000 0 0.
|
|
2.0 18 * c_ cp_ * 0.0000 0 0.
|
|
2.0 18 * c_ c=_ * 0.2110 3 0.
|
|
2.0 18 * c_ c=_1 * 0.2110 3 0.
|
|
2.0 18 * c_ c=_2 * 0.2110 3 0.
|
|
2.0 18 * c_ c=_3 * 0.2110 3 0.
|
|
2.0 18 * c_ ct_ * 0.0000 0 0.
|
|
2.0 18 * c_ na_ * 0.0500 3 0.
|
|
2.0 18 * c_ n_ * 0.0000 0 0.
|
|
2.0 18 * c_ np_ * 0.0000 0 0.
|
|
2.0 18 * c_ n=_ * 0.0000 0 0.
|
|
2.0 18 * c_ n=_1 * 0.0000 0 0.
|
|
2.0 18 * c_ n=_2 * 0.0000 0 0.
|
|
2.0 18 * c_ n=_3 * 0.0000 0 0.
|
|
2.0 18 * c_ o_ * 0.1300 3 0.
|
|
2.0 18 * c_ s_ * 0.1367 3 0.
|
|
2.0 18 * c_ p_ * 0.0000 0 0.
|
|
2.0 18 * c_ si_ * 0.1111 3 0.
|
|
2.0 18 * c'_ c'_ * 0.4500 2 180.
|
|
2.0 18 * c'_ cp_ * 2.5000 2 180.
|
|
2.0 18 * c'_ c=_ * 0.4500 2 180.
|
|
2.0 18 * c'_ c=_1 * 0.4500 2 180.
|
|
2.0 18 * c'_ c=_2 * 0.4500 2 180.
|
|
2.0 18 * c'_ c=_3 * 0.4500 2 180.
|
|
2.0 18 * c'_ ct_ * 0.0000 0 0.
|
|
2.0 18 * c'_ n_ * 3.2000 2 180.
|
|
2.0 18 * c'_ n_ h_ 1.2000 2 180.
|
|
2.0 18 * c'_ n=_ * 0.9000 2 180.
|
|
2.0 18 * c'_ n=_1 * 0.9000 2 180.
|
|
2.0 18 * c'_ n=_2 * 0.9000 2 180.
|
|
2.0 18 * c'_ n=_3 * 0.9000 2 180.
|
|
2.0 18 * c'_ np_ * 5.0000 2 180.
|
|
2.0 18 * c'_ np_ h 1.0000 2 180.
|
|
2.0 18 * c'_ o_ * 2.2500 2 180.
|
|
2.0 18 * c'_ op_ * 2.2500 2 180.
|
|
2.0 18 * c'_ s_ * 1.5000 2 180.
|
|
2.0 18 * c'_ sp_ * 1.5000 2 180.
|
|
2.0 18 * c'_ si_ * 0.0000 0 0.
|
|
2.0 18 * cp_ cp_ * 3.0000 2 180.
|
|
2.0 18 * cp_ c=_ * 0.5000 2 180.
|
|
2.0 18 * cp_ c=_1 * 0.5000 2 180.
|
|
2.0 18 * cp_ c=_2 * 0.5000 2 180.
|
|
2.0 18 * cp_ c=_3 * 0.5000 2 180.
|
|
2.0 18 * cp_ ct_ * 0.0000 0 0.
|
|
2.0 18 * cp_ na_ * 2.2500 2 180.
|
|
2.0 18 * cp_ n_ * 2.2500 2 180.
|
|
2.0 18 * cp_ np_ * 2.0000 2 180.
|
|
2.0 18 * cp_ np_ h_ 1.0000 2 180.
|
|
2.0 18 * cp_ n=_ * 1.2500 2 180.
|
|
2.0 18 * cp_ n=_1 * 1.2500 2 180.
|
|
2.0 18 * cp_ n=_2 * 1.2500 2 180.
|
|
2.0 18 * cp_ n=_3 * 1.2500 2 180.
|
|
2.0 18 * cp_ o_ * 1.8000 2 180.
|
|
2.0 18 * cp_ o_ h_ 0.7500 2 180.
|
|
2.0 18 * cp_ op_ * 6.0000 2 180.
|
|
2.0 18 * cp_ s_ * 1.5000 2 180.
|
|
2.0 18 * cp_ sp_ * 6.0000 2 180.
|
|
2.0 18 * cp_ si_ * 0.1667 3 0.
|
|
2.0 18 * cp_ p_ * 0.2500 3 0.
|
|
2.0 18 * c=_ c=_ * 4.0750 2 180.
|
|
2.0 18 * c=_3 c=_3 * 4.0750 2 180.
|
|
2.0 18 * c=_1 c=_3 * 4.0750 2 180.
|
|
2.0 18 * c=_2 c=_2 * 3.0000 2 180.
|
|
2.0 18 * c=_1 c=_1 * 0.6250 2 180.
|
|
2.0 18 * c=_1 c=_2 * 0.6250 2 180.
|
|
2.0 18 * c=_2 c=_3 * 0.6250 2 180.
|
|
2.0 18 * c=_ ct_ * 0.0000 0 0.
|
|
2.0 18 * c=_ na_ * 0.0000 0 0.
|
|
2.0 18 * c=_ n_ * 1.2500 2 180.
|
|
2.0 18 * c=_ np_ * 1.5000 2 180.
|
|
2.0 18 * c=_ np_ h_ 0.7500 2 180.
|
|
2.0 18 * c=_1 ct_ * 0.0000 0 0.
|
|
2.0 18 * c=_1 na_ * 0.0000 0 0.
|
|
2.0 18 * c=_1 n_ * 1.2500 2 180.
|
|
2.0 18 * c=_1 np_ * 1.5000 2 180.
|
|
2.0 18 * c=_1 np_ h_ 0.7500 2 180.
|
|
2.0 18 * c=_2 ct_ * 0.0000 0 0.
|
|
2.0 18 * c=_2 na_ * 0.0000 0 0.
|
|
2.0 18 * c=_2 n_ * 1.2500 2 180.
|
|
2.0 18 * c=_2 np_ * 1.5000 2 180.
|
|
2.0 18 * c=_2 np_ h_ 0.7500 2 180.
|
|
2.0 18 * c=_3 ct_ * 0.0000 0 0.
|
|
2.0 18 * c=_3 na_ * 0.0000 0 0.
|
|
2.0 18 * c=_3 n_ * 1.2500 2 180.
|
|
2.0 18 * c=_3 np_ * 1.5000 2 180.
|
|
2.0 18 * c=_3 np_ h_ 0.7500 2 180.
|
|
2.0 18 * c=_ n=_ * 8.1500 2 180.
|
|
2.0 18 * c=_3 n=_3 * 8.1500 2 180.
|
|
2.0 18 * c=_1 n=_3 * 8.1500 2 180.
|
|
2.0 18 * c=_3 n=_1 * 8.1500 2 180.
|
|
2.0 18 * c=_2 n=_2 * 2.5000 2 180.
|
|
2.0 18 * c=_1 n=_1 * 0.6250 2 180.
|
|
2.0 18 * c=_1 n=_2 * 0.6250 2 180.
|
|
2.0 18 * c=_2 n=_1 * 0.6250 2 180.
|
|
2.0 18 * c=_2 n=_3 * 0.6250 2 180.
|
|
2.0 18 * c=_3 n=_2 * 0.6250 2 180.
|
|
2.0 18 * c=_ o_ * 0.9000 2 180.
|
|
2.0 18 * c=_ op_ * 4.0000 2 180.
|
|
2.0 18 * c=_ s_ * 1.5000 2 180.
|
|
2.0 18 * c=_ sp_ * 6.0000 2 180.
|
|
2.0 18 * c=_ si_ * 0.2110 3 0.
|
|
2.0 18 * c=_ p_ * 1.2500 2 180.
|
|
2.0 18 * c=_1 o_ * 0.9000 2 180.
|
|
2.0 18 * c=_1 op_ * 4.0000 2 180.
|
|
2.0 18 * c=_1 s_ * 1.5000 2 180.
|
|
2.0 18 * c=_1 sp_ * 6.0000 2 180.
|
|
2.0 18 * c=_1 si_ * 0.2110 3 0.
|
|
2.0 18 * c=_1 p_ * 1.2500 2 180.
|
|
2.0 18 * c=_2 o_ * 0.9000 2 180.
|
|
2.0 18 * c=_2 op_ * 4.0000 2 180.
|
|
2.0 18 * c=_2 s_ * 1.5000 2 180.
|
|
2.0 18 * c=_2 sp_ * 6.0000 2 180.
|
|
2.0 18 * c=_2 si_ * 0.2110 3 0.
|
|
2.0 18 * c=_2 p_ * 1.2500 2 180.
|
|
2.0 18 * c=_3 o_ * 0.9000 2 180.
|
|
2.0 18 * c=_3 op_ * 4.0000 2 180.
|
|
2.0 18 * c=_3 s_ * 1.5000 2 180.
|
|
2.0 18 * c=_3 sp_ * 6.0000 2 180.
|
|
2.0 18 * c=_3 si_ * 0.2110 3 0.
|
|
2.0 18 * c=_3 p_ * 1.2500 2 180.
|
|
2.0 18 * c+_ n_ * 3.4000 2 180.
|
|
2.0 18 * ct_ ct_ * 0.0000 0 0.
|
|
2.0 18 * ct_ na_ * 0.0000 0 0.
|
|
2.0 18 * ct_ n_ * 0.0000 0 0.
|
|
2.0 18 * ct_ np_ * 0.0000 0 0.
|
|
2.0 18 * ct_ o_ * 0.0000 0 0.
|
|
2.0 18 * ct_ s_ * 0.0000 0 0.
|
|
2.0 18 * ct_ si_ * 0.0000 0 0.
|
|
2.0 18 * na_ na_ * 0.2500 3 0.
|
|
2.0 18 * na_ n_ * 0.0000 0 0.
|
|
2.0 18 * na_ np_ * 0.0000 0 0.
|
|
2.0 18 * na_ n=_ * 0.0000 0 0.
|
|
2.0 18 * na_ n=_1 * 0.0000 0 0.
|
|
2.0 18 * na_ n=_2 * 0.0000 0 0.
|
|
2.0 18 * na_ n=_3 * 0.0000 0 0.
|
|
2.0 18 * na_ o_ * 0.0975 3 0.
|
|
2.0 18 * na_ s_ * 0.0975 3 0.
|
|
2.0 18 * na_ si_ * 0.0667 3 0.
|
|
2.0 18 * n_ n_ * 0.3750 2 180.
|
|
2.0 18 * n_ np_ * 0.7500 2 180.
|
|
2.0 18 * n_ np_ h_ 0.3750 2 180.
|
|
2.0 18 * n_ n=_ * 0.7500 2 180.
|
|
2.0 18 * n_ n=_1 * 0.7500 2 180.
|
|
2.0 18 * n_ n=_2 * 0.7500 2 180.
|
|
2.0 18 * n_ n=_3 * 0.7500 2 180.
|
|
2.0 18 * n_ o_ * 0.5000 2 180.
|
|
2.0 18 * n_ s_ * 0.5000 2 180.
|
|
2.0 18 * n_ si_ * 0.0000 0 0.
|
|
2.0 18 * np_ n=_ * 1.5000 2 180.
|
|
2.0 18 * np_ n=_1 * 1.5000 2 180.
|
|
2.0 18 * np_ n=_2 * 1.5000 2 180.
|
|
2.0 18 * np_ n=_3 * 1.5000 2 180.
|
|
2.0 18 * np_ np_ * 11.0000 2 180.
|
|
2.0 18 * np_ o_ * 1.0000 2 180.
|
|
2.0 18 * np_ op_ * 11.0000 2 180.
|
|
2.0 18 * np_ s_ * 1.0000 2 180.
|
|
2.0 18 * np_ sp_ * 10.0000 2 180.
|
|
2.0 18 * np_ si_ * 0.2500 2 180.
|
|
2.0 18 h_ np_ n=_ * 0.7500 2 180.
|
|
2.0 18 h_ np_ n=_1 * 0.7500 2 180.
|
|
2.0 18 h_ np_ n=_2 * 0.7500 2 180.
|
|
2.0 18 h_ np_ n=_3 * 0.7500 2 180.
|
|
2.0 18 h_ np_ np_ * 5.5000 2 180.
|
|
2.0 18 h_ np_ o_ * 0.5000 2 180.
|
|
2.0 18 h_ np_ op_ * 5.50000 2 180.
|
|
2.0 18 h_ np_ s_ * 0.5000 2 180.
|
|
2.0 18 h_ np_ sp_ * 5.5000 2 180.
|
|
2.0 18 h_ np_ si_ * 0.1250 2 180.
|
|
2.0 18 * n=_ n=_ * 15.0000 2 180.
|
|
2.0 18 * n=_3 n=_3 * 15.0000 2 180.
|
|
2.0 18 * n=_1 n=_3 * 15.0000 2 180.
|
|
2.0 18 * n=_2 n=_2 * 7.5000 2 180.
|
|
2.0 18 * n=_1 n=_1 * 1.5000 2 180.
|
|
2.0 18 * n=_1 n=_2 * 1.5000 2 180.
|
|
2.0 18 * n=_2 n=_3 * 1.5000 2 180.
|
|
2.0 18 * n=_ o_ * 0.7000 2 180.
|
|
2.0 18 * n=_ s_ * 0.7000 2 180.
|
|
2.0 18 * n=_ si_ * 0.2333 2 180.
|
|
2.0 18 * n=_1 o_ * 0.7000 2 180.
|
|
2.0 18 * n=_1 s_ * 0.7000 2 180.
|
|
2.0 18 * n=_1 si_ * 0.2333 2 180.
|
|
2.0 18 * n=_2 o_ * 0.7000 2 180.
|
|
2.0 18 * n=_2 s_ * 0.7000 2 180.
|
|
2.0 18 * n=_2 si_ * 0.2333 2 180.
|
|
2.0 18 * n=_3 o_ * 0.7000 2 180.
|
|
2.0 18 * n=_3 s_ * 0.7000 2 180.
|
|
2.0 18 * n=_3 si_ * 0.2333 2 180.
|
|
2.0 18 * o_ o_ * 1.0000 3 0.
|
|
2.0 18 * o_ s_ * 1.0000 3 0.
|
|
2.0 18 * o_ si_ * 0.3333 3 0.
|
|
2.0 18 * o_ p_ * 0.3750 3 0.
|
|
2.0 18 * s_ s_ * 5.5000 2 0.
|
|
2.0 18 * s_ si_ * 0.2333 3 0.
|
|
2.0 18 * s_ p_ * 0.3750 3 0.
|
|
2.0 18 * si_ si_ * 0.1667 3 0.
|
|
2.0 18 * si_ p_ * 0.0000 3 0.
|
|
|
|
|
|
|
|
|
|
#out_of_plane cvff_auto
|
|
|
|
> E = Kchi * [ 1 + cos(n*Chi - Chi0) ]
|
|
|
|
!Ver Ref I J K L Kchi n Chi0
|
|
!---- --- ---- ---- ---- ---- ------- ------ -------
|
|
2.0 18 * c'_ * * 10.0000 2 180.0000
|
|
2.0 18 * cp_ * * 0.3700 2 180.0000
|
|
2.0 18 * c=_ * * 11.1000 2 180.0000
|
|
2.0 18 * n_ * * 0.0500 2 180.0000
|
|
2.0 18 * np_ * * 0.3700 2 180.0000
|
|
|
|
|
|
#nonbond(12-6) cvff
|
|
|
|
@type A-B
|
|
@combination geometric
|
|
|
|
> E = Aij/r^12 - Bij/r^6
|
|
> where Aij = sqrt( Ai * Aj )
|
|
> Bij = sqrt( Bi * Bj )
|
|
|
|
!Ver Ref I A B
|
|
!---- --- ---- ----------- -----------
|
|
1.0 1 h 7108.4660 32.87076
|
|
1.0 1 cg 1790340.7240 528.48190
|
|
1.0 1 o' 272894.7846 498.87880
|
|
1.0 1 n 2266872.4000 1230.55700
|
|
1.0 1 c' 2968753.3590 1325.70810
|
|
1.0 1 c 1981049.2250 1125.99800
|
|
1.0 1 hn 0.00000001 0.00000
|
|
1.0 1 s 365906.4000 250.80000
|
|
1.3 6 s' 1395550.1000 956.80800
|
|
1.0 1 o* 629358.0000 625.50000
|
|
1.0 1 h* 0.00000001 0.00000
|
|
3.4 33 beoh 0.00000001 0.00000
|
|
1.0 1 p 6025894.0000 2195.60000
|
|
2.0 20 ca+ 119025.0000 240.25000
|
|
1.0 1 si 3149175.0000 710.00000
|
|
1.0 1 f 201106.0000 235.20000
|
|
1.0 1 cl 1059166.0000 541.00000
|
|
1.0 1 br 3572030.0000 1195.00000
|
|
1.0 1 Na 14000.0000 300.00000
|
|
1.0 1 Cl 25552052.0000 3307.00450
|
|
1.0 1 Br 34375640.0000 3517.84460
|
|
1.3 9 ar 2312930.0 1484.0920
|
|
1.0 1 nu 0.00000001 0.00000
|
|
3.2 34 py 305.7467 0.00111
|
|
3.2 34 vy 5798.1994 0.00000
|
|
3.2 34 ayt 183.7928 20.42565
|
|
3.2 35 ti4c 33874.9079 0.00025
|
|
3.2 35 ca2c 430342.8075 1535.58846
|
|
3.2 36 nh4+ 3832879.5370 2377.46428
|
|
3.2 36 cly- 5328228.5280 676.85728
|
|
3.2 36 so4y 0.2431 44.55457
|
|
3.2 35 sr2c 1097544.2980 0.00000
|
|
3.2 24 sy 368.5103 0.00118
|
|
3.1 23 sz 103.8039 0.00069
|
|
3.2 24 oy 989199.2750 676.85728
|
|
3.1 23 oz 388611.3727 0.18928
|
|
3.2 24 ay 2326.0964 2.04660
|
|
3.1 23 az 278.3910 1690.14959
|
|
3.1 23 pz 0.1326 874.40119
|
|
3.1 23 ga 80.9632 0.00000
|
|
3.1 23 ge 82.8131 27.40220
|
|
3.1 23 tioc 6915.3989 3262.49972
|
|
3.1 23 titd 1231.5903 0.00000
|
|
3.1 23 li+ 1252.1495 0.03437
|
|
3.2 24 nac+ 224513.0317 2377.46428
|
|
3.1 23 na+ 67423.6364 0.00046
|
|
3.1 23 k+ 12886.4561 0.00009
|
|
3.1 23 rb+ 4300534.1423 6957.88573
|
|
3.1 23 cs+ 7280468.2656 1021.07213
|
|
3.2 24 fe2c 56757.5734 2377.46428
|
|
3.2 24 mg2c 27194.3713 2377.46428
|
|
3.3 25 mn4c 15940.6170 6429.8290
|
|
3.3 25 co2c 29906.3803 1995.4833
|
|
3.3 25 mn3c 2211.2096 0.0138
|
|
3.3 25 lic+ 1154.3029 0.0000
|
|
3.3 25 ni2c 8579.4845 0.0000
|
|
3.1 23 mg2+ 12275.1109 1383.78426
|
|
3.1 23 ca2+ 300393.7486 432.82651
|
|
3.1 23 ba2+ 2641062.0890 14.11481
|
|
3.1 23 cu2+ 8568.2586 0.00071
|
|
3.1 26 f- 98927.2590 0.18928
|
|
3.1 23 cl- 536839.0775 0.02976
|
|
3.1 23 br- 2.8937 0.02976
|
|
3.1 23 i- 394.6286 0.02976
|
|
3.1 23 so4 12.9538 3277.36445
|
|
3.2 24 hocl 0.0046 0.00000
|
|
3.2 27 pd2+ 7748.8541 0.00000
|
|
3.4 30 lioh 205.1053 10.45753
|
|
3.4 30 naoh 12250.6790 75.16294
|
|
3.4 30 koh 428660.3697 435.04961
|
|
3.4 30 foh 397492.5026 920.73615
|
|
3.4 30 cloh 52832487.3113 13268.78826
|
|
2.1 27 Al 3784321.4254 11699.84934
|
|
2.1 27 Au 4603936.5046 13692.05223
|
|
2.1 27 Pb 24856948.1942 23280.48320
|
|
2.1 27 Ni 955901.6916 6768.92014
|
|
2.1 27 Pd 2581174.9390 10078.92459
|
|
2.1 27 Pt 4576819.9618 16963.30818
|
|
2.1 27 Ag 3712095.6064 10865.51833
|
|
2.1 27 Cu 1007210.0670 6166.70278
|
|
2.1 27 Cr 1222517.4049 7523.46700
|
|
2.1 27 Fe 1186612.1982 7590.28296
|
|
2.1 27 Li 5192358.6600 9916.81768
|
|
2.1 27 Mo 5869689.0344 21298.66304
|
|
2.1 27 W 7876811.6340 27853.23915
|
|
2.2 29 al 11422865.0000 2282.96606
|
|
|
|
|
|
|
|
|
|
#bond_increments cvff
|
|
|
|
!Ver Ref I J DeltaIJ DeltaJI
|
|
!---- --- ---- ---- ------- -------
|
|
3.0 22 no o- 0.1684 -0.1684
|
|
3.0 22 no cp -0.1792 0.1792
|
|
2.0 18 c' cp -0.1792 0.1792
|
|
1.0 1 c cr 0.0000 0.0000
|
|
1.0 1 c ci 0.0000 0.0000
|
|
1.0 1 c n1 0.1000 -0.1000
|
|
1.0 1 c s1 -0.1000 0.1000
|
|
1.0 1 c' o- 0.0700 -0.5700
|
|
1.0 1 ci h -0.2300 0.2300
|
|
1.0 1 ci ci 0.0000 0.0000
|
|
1.0 1 ci ni 0.3200 -0.0700
|
|
1.0 1 cr n 0.3800 -0.3800
|
|
1.0 1 cr n1 0.5000 0.0000
|
|
1.0 1 cr n2 0.0000 0.0000
|
|
1.0 1 cr n= 0.4000 -0.4000
|
|
1.0 1 n hn -0.2800 0.2800
|
|
1.0 1 n lp 0.0000 0.0000
|
|
1.0 1 n1 hn 0.0000 0.5000
|
|
1.0 1 n1 lp 0.0000 0.0000
|
|
1.0 1 n2 hn -0.2800 0.2800
|
|
1.0 1 n2 lp 0.0000 0.0000
|
|
1.0 1 n3 hn -0.1400 0.1400
|
|
1.0 1 n3 lp 0.0000 0.0000
|
|
1.0 1 n4 hn -0.1100 0.3600
|
|
1.0 1 n4 lp 0.0000 0.0000
|
|
1.0 1 np hn -0.2800 0.2800
|
|
1.0 1 np lp 0.0000 0.0000
|
|
1.0 1 ni hn -0.3600 0.3600
|
|
1.0 1 ni lp 0.0000 0.0000
|
|
1.0 1 o ho -0.2233 0.2233
|
|
1.0 1 o lp 0.0000 0.0000
|
|
1.0 1 oh ho -0.3500 0.3500
|
|
1.0 1 oh lp 0.0000 0.0000
|
|
1.0 1 o* h* -0.4100 0.4100
|
|
3.4 33 o* beoh 0.0000 0.0000
|
|
1.0 1 o* lp 0.0000 0.0000
|
|
1.0 1 o- p -0.8500 0.3500
|
|
2.0 18 s- p -0.6824 0.1824
|
|
1.0 1 sh hs -0.1000 0.1000
|
|
1.0 1 sh lp 0.0000 0.0000
|
|
1.0 1 s1 s1 0.0000 0.0000
|
|
1.0 1 h p 0.1000 -0.1000
|
|
1.3 4 d d 0.0 0.0
|
|
1.0 1 p lp 0.0000 0.0000
|
|
1.0 1 f lp 0.0000 0.0000
|
|
1.0 1 cl lp 0.0000 0.0000
|
|
1.0 1 br lp 0.0000 0.0000
|
|
1.0 1 c c 0.0000 0.0000
|
|
1.0 1 c c' 0.0000 0.0000
|
|
1.0 1 c cp 0.0000 0.0000
|
|
1.0 1 c c5 0.0000 0.0000
|
|
1.0 1 c cs 0.0000 0.0000
|
|
1.0 1 c c= 0.1000 -0.1000
|
|
1.0 1 c c=1 0.1000 -0.1000
|
|
1.0 1 c c=2 0.1000 -0.1000
|
|
2.0 18 c c- 0.0865 -0.0865
|
|
1.2 3 c ct 0.0400 -0.0400
|
|
1.0 1 c n3 0.2200 -0.2200
|
|
1.0 1 c n 0.2200 -0.2200
|
|
1.0 1 c n2 0.0000 0.0000
|
|
1.0 1 c n= 0.1100 -0.1100
|
|
1.0 1 c n=1 0.1100 -0.1100
|
|
1.0 1 c n=2 0.1100 -0.1100
|
|
1.0 1 c np 0.1100 -0.1100
|
|
1.0 1 c n4 0.4200 -0.1700
|
|
1.3 5 c nt 0.1000 -0.1000
|
|
2.0 18 c nz 0.3640 -0.3640
|
|
1.0 1 c o 0.1500 -0.1500
|
|
1.0 1 c oh 0.0300 -0.0300
|
|
2.0 18 c oz 0.1742 -0.1742
|
|
2.0 18 c op 0.3957 -0.3957
|
|
1.0 1 c s -0.0500 0.0500
|
|
1.0 1 c sh -0.1000 0.1000
|
|
2.0 18 c sp 0.1180 -0.1180
|
|
2.0 18 c s' 0.1180 -0.1180
|
|
2.0 18 c p -0.0785 0.0785
|
|
1.0 1 c h -0.1000 0.1000
|
|
1.0 1 c f 0.2750 -0.2750
|
|
1.0 1 c cl 0.2260 -0.2260
|
|
1.0 1 c br 0.1920 -0.1920
|
|
2.0 18 c i 0.1120 -0.1120
|
|
1.0 1 c si 0.0000 0.0000
|
|
2.0 18 c' c' 0.0000 0.0000
|
|
1.5 11 c' c5 0.0 0.0
|
|
1.5 11 c' cs 0.0 0.0
|
|
1.0 1 c' c= 0.0000 0.0000
|
|
1.0 1 c' c=1 0.0000 0.0000
|
|
1.0 1 c' c=2 0.0000 0.0000
|
|
2.0 18 c' c- -0.1368 0.1368
|
|
2.0 18 c' ct -0.0927 0.0927
|
|
2.0 18 c' n3 -0.0442 0.0442
|
|
1.0 1 c' n 0.0000 0.0000
|
|
1.0 1 c' n2 0.0000 0.0000
|
|
2.0 18 c' n= 0.0362 -0.0362
|
|
2.0 18 c' n=1 0.0362 -0.0362
|
|
2.0 18 c' n=2 0.0362 -0.0362
|
|
2.0 18 c' np 0.0362 -0.0362
|
|
2.0 18 c' n4 0.1331 0.1169
|
|
2.0 18 c' nz 0.1641 -0.1641
|
|
1.0 1 c' o 0.0300 -0.0300
|
|
1.0 1 c' oh 0.0300 -0.0300
|
|
2.0 18 c' oz -0.0135 0.0135
|
|
1.4 10 c' op 0.0300 -0.0300
|
|
1.0 1 c' o' 0.3800 -0.3800
|
|
2.0 18 c' s -0.1528 0.1528
|
|
2.0 18 c' sh -0.2033 0.2033
|
|
2.0 18 c' sp -0.1079 0.1079
|
|
1.3 7 c' s' 0.0 0.0
|
|
2.0 18 c' p -0.3283 0.3283
|
|
1.0 1 c' h -0.2132 0.2132
|
|
2.0 18 c' f 0.1116 -0.1116
|
|
2.0 18 c' cl -0.0594 0.0594
|
|
2.0 18 c' br -0.1152 0.1152
|
|
2.0 18 c' i -0.1291 0.1291
|
|
2.0 18 c' si -0.4405 0.4405
|
|
1.0 1 cp cp 0.0000 0.0000
|
|
1.0 1 cp c5 0.0000 0.0000
|
|
2.0 18 cp cs 0.0000 0.0000
|
|
2.0 18 cp c= 0.0000 0.0000
|
|
2.0 18 cp c=1 0.0000 0.0000
|
|
2.0 18 cp c=2 0.0000 0.0000
|
|
2.0 18 cp c- 0.0424 -0.0424
|
|
2.0 18 cp ct 0.0852 -0.0852
|
|
2.0 18 cp n3 0.1216 -0.1216
|
|
1.0 1 cp n 0.1100 -0.1100
|
|
1.1 2 cp n2 0.1050 -0.1050
|
|
2.0 18 cp n= 0.1993 -0.1993
|
|
2.0 18 cp n=1 0.1993 -0.1993
|
|
2.0 18 cp n=2 0.1993 -0.1993
|
|
1.0 1 cp np 0.1100 -0.1100
|
|
2.0 18 cp n4 0.2989 -0.0489
|
|
2.0 18 cp nz 0.3230 -0.3230
|
|
1.9 16 cp o 0.0282 -0.0282
|
|
1.0 1 cp oh 0.0300 -0.0300
|
|
2.0 18 cp oz 0.1367 -0.1367
|
|
2.0 18 cp op 0.3583 -0.3583
|
|
2.0 18 cp o' 0.3583 -0.3583
|
|
2.0 18 cp s 0.0282 -0.0282
|
|
2.0 18 cp sh -0.0222 0.0222
|
|
2.0 18 cp sp 0.0732 -0.0732
|
|
2.0 18 cp s' 0.0732 -0.0732
|
|
2.0 18 cp p -0.1267 0.1267
|
|
1.0 1 cp h -0.1000 0.1000
|
|
1.0 1 cp f 0.1300 -0.1300
|
|
1.0 1 cp cl 0.1020 -0.1020
|
|
1.0 1 cp br 0.0800 -0.0800
|
|
2.0 18 cp i 0.0642 -0.0642
|
|
2.0 18 cp si -0.2270 0.2270
|
|
1.0 1 c5 c5 0.0000 0.0000
|
|
1.3 6 c5 cs 0.0000 0.0000
|
|
2.0 18 c5 c= 0.0000 0.0000
|
|
2.0 18 c5 c=1 0.0000 0.0000
|
|
2.0 18 c5 c=2 0.0000 0.0000
|
|
2.0 18 c5 c- 0.0424 -0.0424
|
|
2.0 18 c5 ct 0.0852 -0.0852
|
|
2.0 18 c5 n3 0.1216 -0.1216
|
|
1.4 10 c5 n 0.1100 -0.1100
|
|
2.0 18 c5 n2 0.1993 -0.1993
|
|
2.0 18 c5 n= 0.1993 -0.1993
|
|
2.0 18 c5 n=1 0.1993 -0.1993
|
|
2.0 18 c5 n=2 0.1993 -0.1993
|
|
1.0 1 c5 np 0.1400 -0.1400
|
|
2.0 18 c5 n4 0.2989 -0.0489
|
|
2.0 18 c5 nz 0.3230 -0.3230
|
|
1.2 3 c5 o 0.1100 -0.1100
|
|
2.0 18 c5 oh 0.0297 -0.0297
|
|
2.0 18 c5 oz 0.1367 -0.1367
|
|
1.3 8 c5 op 0.1100 -0.1100
|
|
2.0 18 c5 o' 0.3583 -0.3583
|
|
1.2 3 c5 s -0.1500 0.1500
|
|
2.0 18 c5 sh -0.0222 0.0222
|
|
2.0 18 c5 sp 0.0732 -0.0732
|
|
2.0 18 c5 s' 0.0732 -0.0732
|
|
2.0 18 c5 p -0.1267 0.1267
|
|
1.0 1 c5 h -0.1300 0.1300
|
|
2.0 18 c5 f 0.2589 -0.2589
|
|
2.0 18 c5 cl 0.1163 -0.1163
|
|
2.0 18 c5 br 0.0725 -0.0725
|
|
2.0 18 c5 i 0.0642 -0.0642
|
|
2.0 18 c5 si -0.2270 0.2270
|
|
2.0 18 cs cs 0.0000 0.0000
|
|
2.0 18 cs c= 0.0000 0.0000
|
|
2.0 18 cs c=1 0.0000 0.0000
|
|
2.0 18 cs c=2 0.0000 0.0000
|
|
2.0 18 cs c- 0.0424 -0.0424
|
|
2.0 18 cs ct 0.0852 -0.0852
|
|
2.0 18 cs n3 0.1216 -0.1216
|
|
2.0 18 cs n 0.1993 -0.1993
|
|
2.0 18 cs n2 0.1993 -0.1993
|
|
2.0 18 cs n= 0.1993 -0.1993
|
|
2.0 18 cs n=1 0.1993 -0.1993
|
|
2.0 18 cs n=2 0.1993 -0.1993
|
|
2.0 18 cs np 0.1993 -0.1993
|
|
2.0 18 cs n4 0.2989 -0.0489
|
|
2.0 18 cs nz 0.3230 -0.3230
|
|
2.0 18 cs o 0.1367 -0.1367
|
|
2.0 18 cs oh 0.0297 -0.0297
|
|
2.0 18 cs oz 0.1367 -0.1367
|
|
2.0 18 cs op 0.3583 -0.3583
|
|
2.0 18 cs o' 0.3583 -0.3583
|
|
2.0 18 cs s 0.0282 -0.0282
|
|
2.0 18 cs sh -0.0222 0.0222
|
|
1.3 6 cs sp -0.1500 0.1500
|
|
2.0 18 cs s' 0.0732 -0.0732
|
|
2.0 18 cs p -0.1267 0.1267
|
|
1.3 6 cs h -0.1300 0.1300
|
|
2.0 18 cs f 0.2589 -0.2589
|
|
2.0 18 cs cl 0.1163 -0.1163
|
|
2.0 18 cs br 0.0725 -0.0725
|
|
2.0 18 cs i 0.0642 -0.0642
|
|
2.0 18 cs si -0.2270 0.2270
|
|
1.0 1 c= c= 0.0000 0.0000
|
|
2.0 18 c= c=1 0.0000 0.0000
|
|
2.0 18 c= c=2 0.0000 0.0000
|
|
2.0 18 c= c- 0.0424 -0.0424
|
|
2.0 18 c= ct 0.0852 -0.0852
|
|
2.0 18 c= n3 0.1216 -0.1216
|
|
2.0 18 c= n 0.1993 -0.1993
|
|
2.0 18 c= n2 0.1993 -0.1993
|
|
1.0 1 c= n= 0.3000 -0.3000
|
|
1.0 1 c= n=1 0.3000 -0.3000
|
|
1.0 1 c= n=2 0.3000 -0.3000
|
|
2.0 18 c= np 0.1993 -0.1993
|
|
2.0 18 c= n4 0.2989 -0.0489
|
|
2.0 18 c= nz 0.3230 -0.3230
|
|
2.0 18 c= o 0.1367 -0.1367
|
|
2.0 18 c= oh 0.0297 -0.0297
|
|
2.0 18 c= oz 0.1367 -0.1367
|
|
2.0 18 c= op 0.3583 -0.3583
|
|
2.0 18 c= o' 0.3583 -0.3583
|
|
2.0 18 c= s 0.0282 -0.0282
|
|
2.0 18 c= sh -0.0222 0.0222
|
|
2.0 18 c= sp 0.0732 -0.0732
|
|
2.0 18 c= s' 0.0732 -0.0732
|
|
2.0 18 c= p -0.1267 0.1267
|
|
1.0 1 c= h -0.1000 0.1000
|
|
2.0 18 c= f 0.2589 -0.2589
|
|
2.0 18 c= cl 0.1163 -0.1163
|
|
2.0 18 c= br 0.0725 -0.0725
|
|
2.0 18 c= i 0.0642 -0.0642
|
|
2.0 18 c= si -0.2270 0.2270
|
|
2.0 18 c=1 c=1 0.0000 0.0000
|
|
2.0 18 c=1 c=2 0.0000 0.0000
|
|
2.0 18 c=1 c- 0.0424 -0.0424
|
|
2.0 18 c=1 ct 0.0852 -0.0852
|
|
2.0 18 c=1 n3 0.1216 -0.1216
|
|
2.0 18 c=1 n 0.1993 -0.1993
|
|
2.0 18 c=1 n2 0.1993 -0.1993
|
|
1.0 1 c=1 n= 0.3000 -0.3000
|
|
1.0 1 c=1 n=1 0.3000 -0.3000
|
|
1.0 1 c=1 n=2 0.3000 -0.3000
|
|
2.0 18 c=1 np 0.1993 -0.1993
|
|
2.0 18 c=1 n4 0.2989 -0.0489
|
|
2.0 18 c=1 nz 0.3230 -0.3230
|
|
2.0 18 c=1 o 0.1367 -0.1367
|
|
2.0 18 c=1 oh 0.0297 -0.0297
|
|
2.0 18 c=1 oz 0.1367 -0.1367
|
|
2.0 18 c=1 op 0.3583 -0.3583
|
|
2.0 18 c=1 o' 0.3583 -0.3583
|
|
2.0 18 c=1 s 0.0282 -0.0282
|
|
2.0 18 c=1 sh -0.0222 0.0222
|
|
2.0 18 c=1 sp 0.0732 -0.0732
|
|
2.0 18 c=1 s' 0.0732 -0.0732
|
|
2.0 18 c=1 p -0.1267 0.1267
|
|
1.0 1 c=1 h -0.1000 0.1000
|
|
2.0 18 c=1 f 0.2589 -0.2589
|
|
2.0 18 c=1 cl 0.1163 -0.1163
|
|
2.0 18 c=1 br 0.0725 -0.0725
|
|
2.0 18 c=1 i 0.0642 -0.0642
|
|
2.0 18 c=1 si -0.2270 0.2270
|
|
2.0 18 c=2 c=2 0.0000 0.0000
|
|
2.0 18 c=2 c- 0.0424 -0.0424
|
|
2.0 18 c=2 ct 0.0852 -0.0852
|
|
2.0 18 c=2 n3 0.1216 -0.1216
|
|
2.0 18 c=2 n 0.1993 -0.1993
|
|
2.0 18 c=2 n2 0.1993 -0.1993
|
|
1.0 1 c=2 n= 0.3000 -0.3000
|
|
1.0 1 c=2 n=1 0.3000 -0.3000
|
|
1.0 1 c=2 n=2 0.3000 -0.3000
|
|
2.0 18 c=2 np 0.1993 -0.1993
|
|
2.0 18 c=2 n4 0.2989 -0.0489
|
|
2.0 18 c=2 nz 0.3230 -0.3230
|
|
2.0 18 c=2 o 0.1367 -0.1367
|
|
2.0 18 c=2 oh 0.0297 -0.0297
|
|
2.0 18 c=2 oz 0.1367 -0.1367
|
|
2.0 18 c=2 op 0.3583 -0.3583
|
|
2.0 18 c=2 o' 0.3583 -0.3583
|
|
2.0 18 c=2 s 0.0282 -0.0282
|
|
2.0 18 c=2 sh -0.0222 0.0222
|
|
2.0 18 c=2 sp 0.0732 -0.0732
|
|
2.0 18 c=2 s' 0.0732 -0.0732
|
|
2.0 18 c=2 p -0.1267 0.1267
|
|
1.0 1 c=2 h -0.1000 0.1000
|
|
2.0 18 c=2 f 0.2589 -0.2589
|
|
2.0 18 c=2 cl 0.1163 -0.1163
|
|
2.0 18 c=2 br 0.0725 -0.0725
|
|
2.0 18 c=2 i 0.0642 -0.0642
|
|
2.0 18 c=2 si -0.2270 0.2270
|
|
2.0 18 c- c- 0.0000 0.0000
|
|
2.0 18 c- ct 0.0432 -0.0432
|
|
2.0 18 c- n3 0.0824 -0.0824
|
|
2.0 18 c- n 0.1607 -0.1607
|
|
2.0 18 c- n2 0.1607 -0.1607
|
|
2.0 18 c- n= 0.1607 -0.1607
|
|
2.0 18 c- n=1 0.1607 -0.1607
|
|
2.0 18 c- n=2 0.1607 -0.1607
|
|
2.0 18 c- np 0.1607 -0.1607
|
|
2.0 18 c- n4 0.2597 -0.0097
|
|
2.0 18 c- nz 0.2854 -0.2854
|
|
2.0 18 c- o 0.1012 -0.1012
|
|
2.0 18 c- oh -0.0058 0.0058
|
|
2.0 18 c- oz 0.1012 -0.1012
|
|
2.0 18 c- op 0.3241 -0.3241
|
|
2.0 18 c- o' 0.3241 -0.3241
|
|
2.0 18 c- s -0.0146 0.0146
|
|
2.0 18 c- sh -0.0650 0.0650
|
|
2.0 18 c- sp 0.0304 -0.0304
|
|
2.0 18 c- s' 0.0304 -0.0304
|
|
2.0 18 c- s- -0.1223 -0.3777
|
|
2.0 18 c- p -0.1744 0.1744
|
|
2.0 18 c- h -0.1549 0.1549
|
|
2.0 18 c- f 0.2241 -0.2241
|
|
2.0 18 c- cl 0.0747 -0.0747
|
|
2.0 18 c- br 0.0281 -0.0281
|
|
2.0 18 c- i 0.0185 -0.0185
|
|
2.0 18 c- si -0.2775 0.2775
|
|
2.0 18 ct ct 0.0000 0.0000
|
|
2.0 18 ct n3 0.0419 -0.0419
|
|
2.0 18 ct n 0.1204 -0.1204
|
|
2.0 18 ct n2 0.1204 -0.1204
|
|
2.0 18 ct n= 0.1204 -0.1204
|
|
2.0 18 ct n=1 0.1204 -0.1204
|
|
2.0 18 ct n=2 0.1204 -0.1204
|
|
2.0 18 ct np 0.1204 -0.1204
|
|
2.0 18 ct n4 0.2181 0.0319
|
|
2.0 18 ct nz 0.2454 -0.2454
|
|
2.0 18 ct o 0.0644 -0.0644
|
|
2.0 18 ct oh -0.0420 0.0420
|
|
2.0 18 ct oz 0.0644 -0.0644
|
|
2.0 18 ct op 0.2874 -0.2874
|
|
2.0 18 ct o' 0.2874 -0.2874
|
|
2.0 18 ct s -0.0581 0.0581
|
|
2.0 18 ct sh -0.1082 0.1082
|
|
2.0 18 ct sp -0.0135 0.0135
|
|
2.0 18 ct s' -0.0135 0.0135
|
|
2.0 18 ct p -0.2216 0.2216
|
|
1.2 3 ct h -0.2000 0.2000
|
|
2.0 18 ct f 0.1873 -0.1873
|
|
2.0 18 ct cl 0.0319 -0.0319
|
|
2.0 18 ct br -0.0173 0.0173
|
|
2.0 18 ct i -0.0281 0.0281
|
|
2.0 18 ct si -0.3266 0.3266
|
|
2.0 18 n3 n3 0.0000 0.0000
|
|
2.0 18 n3 n 0.0742 -0.0742
|
|
2.0 18 n3 n2 0.0742 -0.0742
|
|
2.0 18 n3 n= 0.0742 -0.0742
|
|
2.0 18 n3 n=1 0.0742 -0.0742
|
|
2.0 18 n3 n=2 0.0742 -0.0742
|
|
2.0 18 n3 np 0.0742 -0.0742
|
|
2.0 18 n3 n4 0.1650 0.0850
|
|
2.0 18 n3 nz 0.1927 -0.1927
|
|
2.0 18 n3 o 0.0249 -0.0249
|
|
2.0 18 n3 oh -0.0754 0.0754
|
|
2.0 18 n3 oz 0.0249 -0.0249
|
|
2.0 18 n3 op 0.2369 -0.2369
|
|
2.0 18 n3 o' 0.2369 -0.2369
|
|
2.0 18 n3 s -0.0967 0.0967
|
|
2.0 18 n3 sh -0.1434 0.1434
|
|
2.0 18 n3 sp -0.0551 0.0551
|
|
2.0 18 n3 s' -0.0551 0.0551
|
|
2.0 18 n3 p -0.2518 0.2518
|
|
2.0 18 n3 h -0.2386 0.2386
|
|
2.0 18 n3 f 0.1415 -0.1415
|
|
2.0 18 n3 cl -0.0117 0.0117
|
|
2.0 18 n3 br -0.0601 0.0601
|
|
2.0 18 n3 i -0.0714 0.0714
|
|
2.0 18 n3 si -0.3501 0.3501
|
|
2.0 18 n n 0.0000 0.0000
|
|
2.0 18 n n2 0.0000 0.0000
|
|
2.0 18 n n= 0.0000 0.0000
|
|
2.0 18 n n=1 0.0000 0.0000
|
|
2.0 18 n n=2 0.0000 0.0000
|
|
2.0 18 n np 0.0000 0.0000
|
|
2.0 18 n n4 0.0883 0.1617
|
|
2.0 18 n nz 0.1186 -0.1186
|
|
2.0 18 n o -0.0432 0.0432
|
|
2.0 18 n oh -0.1421 0.1421
|
|
2.0 18 n oz -0.0432 0.0432
|
|
2.0 18 n op 0.1684 -0.1684
|
|
2.0 18 n o' 0.1684 -0.1684
|
|
2.0 18 n s -0.1755 0.1755
|
|
2.0 18 n sh -0.2214 0.2214
|
|
2.0 18 n sp -0.1346 0.1346
|
|
2.0 18 n s' -0.1346 0.1346
|
|
2.0 18 n p -0.3359 0.3359
|
|
2.0 18 n h -0.3278 0.3278
|
|
2.0 18 n f 0.0731 -0.0731
|
|
2.0 18 n cl -0.0897 0.0897
|
|
2.0 18 n br -0.1422 0.1422
|
|
2.0 18 n i -0.1554 0.1554
|
|
2.0 18 n si -0.4367 0.4367
|
|
2.0 18 n2 n2 0.0000 0.0000
|
|
2.0 18 n2 n= 0.0000 0.0000
|
|
2.0 18 n2 n=1 0.0000 0.0000
|
|
2.0 18 n2 n=2 0.0000 0.0000
|
|
2.0 18 n2 np 0.0000 0.0000
|
|
2.0 18 n2 n4 0.0883 0.1617
|
|
2.0 18 n2 nz 0.1186 -0.1186
|
|
2.0 18 n2 o -0.0432 0.0432
|
|
2.0 18 n2 oh -0.1421 0.1421
|
|
2.0 18 n2 oz -0.0432 0.0432
|
|
2.0 18 n2 op 0.1684 -0.1684
|
|
2.0 18 n2 o' 0.1684 -0.1684
|
|
2.0 18 n2 s -0.1755 0.1755
|
|
2.0 18 n2 sh -0.2214 0.2214
|
|
2.0 18 n2 sp -0.1346 0.1346
|
|
2.0 18 n2 s' -0.1346 0.1346
|
|
2.0 18 n2 p -0.3359 0.3359
|
|
2.0 18 n2 h -0.3278 0.3278
|
|
2.0 18 n2 f 0.0731 -0.0731
|
|
2.0 18 n2 cl -0.0897 0.0897
|
|
2.0 18 n2 br -0.1422 0.1422
|
|
2.0 18 n2 i -0.1554 0.1554
|
|
2.0 18 n2 si -0.4367 0.4367
|
|
2.0 18 n= n= 0.0000 0.0000
|
|
2.0 18 n= n=1 0.0000 0.0000
|
|
2.0 18 n= n=2 0.0000 0.0000
|
|
2.0 18 n= np 0.0000 0.0000
|
|
2.0 18 n= n4 0.0883 0.1617
|
|
2.0 18 n= nz 0.1186 -0.1186
|
|
2.0 18 n= o -0.0432 0.0432
|
|
2.0 18 n= oh -0.1421 0.1421
|
|
2.0 18 n= oz -0.0432 0.0432
|
|
2.0 18 n= op 0.1684 -0.1684
|
|
2.0 18 n= o' 0.1684 -0.1684
|
|
2.0 18 n= o- 0.1684 -0.1684
|
|
2.0 18 n= s -0.1755 0.1755
|
|
2.0 18 n= sh -0.2214 0.2214
|
|
2.0 18 n= sp -0.1346 0.1346
|
|
2.0 18 n= s' -0.1346 0.1346
|
|
2.0 18 n= p -0.3359 0.3359
|
|
2.0 18 n= h -0.3278 0.3278
|
|
2.0 18 n= f 0.0731 -0.0731
|
|
2.0 18 n= cl -0.0897 0.0897
|
|
2.0 18 n= br -0.1422 0.1422
|
|
2.0 18 n= i -0.1554 0.1554
|
|
2.0 18 n= si -0.4367 0.4367
|
|
2.0 18 n=1 n=1 0.0000 0.0000
|
|
2.0 18 n=1 n=2 0.0000 0.0000
|
|
2.0 18 n=1 np 0.0000 0.0000
|
|
2.0 18 n=1 n4 0.0883 0.1617
|
|
2.0 18 n=1 nz 0.1186 -0.1186
|
|
2.0 18 n=1 o -0.0432 0.0432
|
|
2.0 18 n=1 oh -0.1421 0.1421
|
|
2.0 18 n=1 oz -0.0432 0.0432
|
|
2.0 18 n=1 op 0.1684 -0.1684
|
|
2.0 18 n=1 o' 0.1684 -0.1684
|
|
2.0 18 n=1 s -0.1755 0.1755
|
|
2.0 18 n=1 sh -0.2214 0.2214
|
|
2.0 18 n=1 sp -0.1346 0.1346
|
|
2.0 18 n=1 s' -0.1346 0.1346
|
|
2.0 18 n=1 p -0.3359 0.3359
|
|
2.0 18 n=1 h -0.3278 0.3278
|
|
2.0 18 n=1 f 0.0731 -0.0731
|
|
2.0 18 n=1 cl -0.0897 0.0897
|
|
2.0 18 n=1 br -0.1422 0.1422
|
|
2.0 18 n=1 i -0.1554 0.1554
|
|
2.0 18 n=1 si -0.4367 0.4367
|
|
2.0 18 n=2 n=2 0.0000 0.0000
|
|
2.0 18 n=2 np 0.0000 0.0000
|
|
2.0 18 n=2 n4 0.0883 0.1617
|
|
2.0 18 n=2 nz 0.1186 -0.1186
|
|
2.0 18 n=2 o -0.0432 0.0432
|
|
2.0 18 n=2 oh -0.1421 0.1421
|
|
2.0 18 n=2 oz -0.0432 0.0432
|
|
2.0 18 n=2 op 0.1684 -0.1684
|
|
2.0 18 n=2 o' 0.1684 -0.1684
|
|
2.0 18 n=2 s -0.1755 0.1755
|
|
2.0 18 n=2 sh -0.2214 0.2214
|
|
2.0 18 n=2 sp -0.1346 0.1346
|
|
2.0 18 n=2 s' -0.1346 0.1346
|
|
2.0 18 n=2 p -0.3359 0.3359
|
|
2.0 18 n=2 h -0.3278 0.3278
|
|
2.0 18 n=2 f 0.0731 -0.0731
|
|
2.0 18 n=2 cl -0.0897 0.0897
|
|
2.0 18 n=2 br -0.1422 0.1422
|
|
2.0 18 n=2 i -0.1554 0.1554
|
|
2.0 18 n=2 si -0.4367 0.4367
|
|
2.0 18 np np 0.0000 0.0000
|
|
2.0 18 np n4 0.0883 0.1617
|
|
2.0 18 np nz 0.1186 -0.1186
|
|
2.0 18 np o -0.0432 0.0432
|
|
2.0 18 np oh -0.1421 0.1421
|
|
2.0 18 np oz -0.0432 0.0432
|
|
2.0 18 np op 0.1684 -0.1684
|
|
2.0 18 np o' 0.1684 -0.1684
|
|
2.0 18 np o- 0.1684 -0.1684
|
|
2.0 18 np s -0.1755 0.1755
|
|
2.0 18 np sh -0.2214 0.2214
|
|
2.0 18 np sp -0.1346 0.1346
|
|
2.0 18 np s' -0.1346 0.1346
|
|
2.0 18 np p -0.3359 0.3359
|
|
2.0 18 np h -0.3278 0.3278
|
|
2.0 18 np f 0.0731 -0.0731
|
|
2.0 18 np cl -0.0897 0.0897
|
|
2.0 18 np br -0.1422 0.1422
|
|
2.0 18 np i -0.1554 0.1554
|
|
2.0 18 np si -0.4367 0.4367
|
|
2.0 18 n4 n4 0.2500 0.2500
|
|
2.0 18 n4 nz 0.2842 -0.0342
|
|
2.0 18 n4 o 0.1245 0.1255
|
|
2.0 18 n4 oh 0.0242 0.2258
|
|
2.0 18 n4 oz 0.1245 0.1255
|
|
2.0 18 n4 op 0.3418 -0.0918
|
|
2.0 18 n4 o' 0.3418 -0.0918
|
|
2.0 18 n4 s -0.0257 0.2757
|
|
2.0 18 n4 sh -0.0723 0.3223
|
|
2.0 18 n4 sp 0.0159 0.2341
|
|
2.0 18 n4 s' 0.0159 0.2341
|
|
2.0 18 n4 p -0.1994 0.4494
|
|
2.0 18 n4 h -0.1978 0.4478
|
|
2.0 18 n4 f 0.2438 0.0062
|
|
2.0 18 n4 cl 0.0642 0.1858
|
|
2.0 18 n4 br 0.0048 0.2452
|
|
2.0 18 n4 i -0.0114 0.2614
|
|
2.0 18 n4 si -0.3083 0.5583
|
|
1.3 4 nz nz 0.0 0.0
|
|
2.0 18 nz o -0.1523 0.1523
|
|
2.0 18 nz oh -0.2490 0.2490
|
|
2.0 18 nz oz -0.1523 0.1523
|
|
2.0 18 nz op 0.0585 -0.0585
|
|
2.0 18 nz o' 0.0585 -0.0585
|
|
2.0 18 nz s -0.3010 0.3010
|
|
2.0 18 nz sh -0.3457 0.3457
|
|
2.0 18 nz sp -0.2612 0.2612
|
|
2.0 18 nz s' -0.2612 0.2612
|
|
2.0 18 nz p -0.4691 0.4691
|
|
2.0 18 nz h -0.4688 0.4688
|
|
2.0 18 nz f -0.0367 0.0367
|
|
2.0 18 nz cl -0.2141 0.2141
|
|
2.0 18 nz br -0.2727 0.2727
|
|
2.0 18 nz i -0.2889 0.2889
|
|
2.0 18 nz si -0.5738 0.5738
|
|
1.3 4 o o 0.0 0.0
|
|
2.0 18 o oh -0.0921 0.0921
|
|
2.0 18 o oz 0.0000 0.0000
|
|
2.0 18 o op 0.1962 -0.1962
|
|
2.0 18 o s -0.1143 0.1143
|
|
2.0 18 o sh -0.1565 0.1565
|
|
2.0 18 o sp -0.0766 0.0766
|
|
2.0 18 o s' -0.0766 0.0766
|
|
1.0 1 o p -0.3500 0.3500
|
|
2.0 18 o h -0.2432 0.2432
|
|
2.0 18 o f 0.1077 -0.1077
|
|
2.0 18 o cl -0.0367 0.0367
|
|
2.0 18 o br -0.0818 0.0818
|
|
2.0 18 o i -0.0924 0.0924
|
|
1.0 1 o si -0.1500 0.1500
|
|
2.0 18 oh oh 0.0000 0.0000
|
|
2.0 18 oh oz 0.0921 -0.0921
|
|
2.0 18 oh op 0.2853 -0.2853
|
|
2.0 18 oh s -0.0063 0.0063
|
|
2.0 18 oh sh -0.0485 0.0485
|
|
2.0 18 oh sp 0.0313 -0.0313
|
|
2.0 18 oh s' 0.0313 -0.0313
|
|
1.0 1 oh p -0.1500 0.1500
|
|
2.0 18 oh h -0.1190 0.1190
|
|
2.0 18 oh f 0.1983 -0.1983
|
|
2.0 18 oh cl 0.0686 -0.0686
|
|
2.0 18 oh br 0.0295 -0.0295
|
|
2.0 18 oh i 0.0216 -0.0216
|
|
2.0 18 oh si -0.2188 0.2188
|
|
2.0 18 oz oz 0.0000 0.0000
|
|
2.0 18 oz op 0.1962 -0.1962
|
|
2.0 18 oz s -0.1143 0.1143
|
|
2.0 18 oz sh -0.1565 0.1565
|
|
2.0 18 oz sp -0.0766 0.0766
|
|
2.0 18 oz s' -0.0766 0.0766
|
|
2.0 18 oz p -0.2548 0.2548
|
|
2.0 18 oz h -0.2432 0.2432
|
|
2.0 18 oz f 0.1077 -0.1077
|
|
2.0 18 oz cl -0.0367 0.0367
|
|
2.0 18 oz br -0.0818 0.0818
|
|
2.0 18 oz i -0.0924 0.0924
|
|
2.0 18 oz si -0.3425 0.3425
|
|
2.0 18 op op 0.0000 0.0000
|
|
2.0 18 op s -0.3386 0.3386
|
|
2.0 18 op sh -0.3791 0.3791
|
|
2.0 18 op sp -0.3024 0.3024
|
|
2.0 18 op s' -0.3024 0.3024
|
|
2.0 18 op p -0.4933 0.4933
|
|
2.0 18 op h -0.4943 0.4943
|
|
2.0 18 op f -0.0888 0.0888
|
|
2.0 18 op cl -0.2585 0.2585
|
|
2.0 18 op br -0.3140 0.3140
|
|
2.0 18 op i -0.3297 0.3297
|
|
2.0 18 op si -0.5883 0.5883
|
|
2.0 18 o' o' 0.0000 0.0000
|
|
2.0 18 o' s -0.3386 0.3386
|
|
2.0 18 o' sh -0.3791 0.3791
|
|
2.0 18 o' sp -0.3024 0.3024
|
|
2.0 18 o' s' -0.3024 0.3024
|
|
1.0 1 o' p -0.8500 0.3500
|
|
2.0 18 o' h -0.4943 0.4943
|
|
2.0 18 o' f -0.0888 0.0888
|
|
2.0 18 o' cl -0.2585 0.2585
|
|
2.0 18 o' br -0.3140 0.3140
|
|
2.0 18 o' i -0.3297 0.3297
|
|
2.0 18 o' si -0.5883 0.5883
|
|
1.0 1 s s 0.0000 0.0000
|
|
2.0 18 s sh -0.0509 0.0509
|
|
2.0 18 s sp 0.0455 -0.0455
|
|
2.0 18 s s' 0.0455 -0.0455
|
|
2.0 18 s p -0.1600 0.1600
|
|
2.0 18 s h -0.1392 0.1392
|
|
2.0 18 s f 0.2380 -0.2380
|
|
2.0 18 s cl 0.0898 -0.0898
|
|
2.0 18 s br 0.0437 -0.0437
|
|
2.0 18 s i 0.0345 -0.0345
|
|
2.0 18 s si -0.2634 0.2634
|
|
2.0 18 sh sh 0.0000 0.0000
|
|
2.0 18 sh sp 0.0964 -0.0964
|
|
2.0 18 sh s' 0.0964 -0.0964
|
|
2.0 18 sh p -0.1032 0.1032
|
|
2.0 18 sh h -0.0787 0.0787
|
|
2.0 18 sh f 0.2794 -0.2794
|
|
2.0 18 sh cl 0.1392 -0.1392
|
|
2.0 18 sh br 0.0966 -0.0966
|
|
2.0 18 sh i 0.0889 -0.0889
|
|
2.0 18 sh si -0.2032 0.2032
|
|
2.0 18 sp sp 0.0000 0.0000
|
|
2.0 18 sp s' 0.0000 0.0000
|
|
2.0 18 sp p -0.2106 0.2106
|
|
2.0 18 sp h -0.1932 0.1932
|
|
2.0 18 sp f 0.2011 -0.2011
|
|
2.0 18 sp cl 0.0457 -0.0457
|
|
2.0 18 sp br -0.0034 0.0034
|
|
2.0 18 sp i -0.0140 0.0140
|
|
2.0 18 sp si -0.3172 0.3172
|
|
2.0 18 s' s' 0.0000 0.0000
|
|
2.0 18 s' p -0.2106 0.2106
|
|
2.0 18 s' h -0.1932 0.1932
|
|
2.0 18 s' f 0.2011 -0.2011
|
|
2.0 18 s' cl 0.0457 -0.0457
|
|
2.0 18 s' br -0.0034 0.0034
|
|
2.0 18 s' i -0.0140 0.0140
|
|
2.0 18 s' si -0.3172 0.3172
|
|
2.0 18 p p 0.0000 0.0000
|
|
2.0 18 p h 0.0356 -0.0356
|
|
2.0 18 p f 0.3869 -0.3869
|
|
2.0 18 p cl 0.2544 -0.2544
|
|
2.0 18 p br 0.2156 -0.2156
|
|
2.0 18 p i 0.2110 -0.2110
|
|
2.0 18 p si -0.1069 0.1069
|
|
1.3 4 h h 0.0 0.0
|
|
2.0 18 h f 0.3823 -0.3823
|
|
2.0 18 h cl 0.2404 -0.2404
|
|
2.0 18 h br 0.1978 -0.1978
|
|
2.0 18 h i 0.1923 -0.1923
|
|
1.0 1 h si 0.0200 -0.0200
|
|
1.3 4 f f 0.0 0.0
|
|
2.0 18 f cl -0.1589 0.1589
|
|
2.0 18 f br -0.2099 0.2099
|
|
2.0 18 f i -0.2234 0.2234
|
|
2.0 18 f si -0.4789 0.4789
|
|
1.3 4 cl cl 0.0 0.0
|
|
2.0 18 cl br -0.0507 0.0507
|
|
2.0 18 cl i -0.0623 0.0623
|
|
2.0 18 cl si -0.3598 0.3598
|
|
1.3 4 br br 0.0 0.0
|
|
2.0 18 br i -0.0110 0.0110
|
|
2.0 18 br si -0.3272 0.3272
|
|
1.3 4 i i 0.0 0.0
|
|
2.0 18 i si -0.3263 0.3263
|
|
2.0 18 si si 0.0000 0.0000
|
|
3.2 34 oy py -1.0000 1.0000
|
|
3.2 34 oy vy -1.0000 1.0000
|
|
3.2 35 oy ti4c -1.0000 1.0000
|
|
3.2 35 oy ca2c -1.0000 1.0000
|
|
3.2 36 oy cly- -1.0000 1.0000
|
|
3.2 36 oy so4y -1.0000 1.0000
|
|
3.2 36 oy nh4+ -1.0000 1.0000
|
|
3.2 35 oy sr2c -1.0000 1.0000
|
|
3.2 34 oy ayt -1.0000 1.0000
|
|
3.2 24 oy sy -1.0000 1.0000
|
|
3.1 23 oz sz -0.6000 0.6000
|
|
3.2 24 oy ay -1.0000 1.0000
|
|
3.1 23 oz az -0.6000 0.6000
|
|
3.1 23 oz pz -0.6000 0.6000
|
|
3.1 23 oz ga -0.6000 0.6000
|
|
3.1 23 oz ge -0.6000 0.6000
|
|
3.1 23 oz tioc -0.6000 0.6000
|
|
3.1 23 oz titd -0.6000 0.6000
|
|
3.1 23 oz li+ -0.6000 0.6000
|
|
3.2 24 oy nac+ -1.0000 1.0000
|
|
3.1 23 oz na+ -0.6000 0.6000
|
|
3.1 23 oz k+ -0.6000 0.6000
|
|
3.1 23 oz rb+ -0.6000 0.6000
|
|
3.1 23 oz cs+ -0.6000 0.6000
|
|
3.2 24 oy mg2c -1.0000 1.0000
|
|
3.3 25 oy mn4c -1.0000 1.0000
|
|
3.3 25 oy mn3c -1.0000 1.0000
|
|
3.3 25 oy co2c -1.0000 1.0000
|
|
3.3 25 oy ni2c -1.0000 1.0000
|
|
3.3 25 oy lic+ -1.0000 1.0000
|
|
3.1 23 oz mg2+ -0.6000 0.6000
|
|
3.1 23 oz ca2+ -0.6000 0.6000
|
|
3.1 23 oz ba2+ -0.6000 0.6000
|
|
3.1 23 oz cu2+ -0.6000 0.6000
|
|
3.2 24 oy fe2c -1.0000 1.0000
|
|
3.1 26 oz f- -0.6000 0.6000
|
|
3.1 23 oz cl- -0.6000 0.6000
|
|
3.1 23 oz br- -0.6000 0.6000
|
|
3.1 23 oz i- -0.6000 0.6000
|
|
3.1 23 oz so4 -0.6000 0.6000
|
|
3.2 24 oy hocl -1.0000 1.0000
|
|
3.2 27 oy pd2+ -1.0000 1.0000
|
|
|
|
#reference 1
|
|
CVFF forcefield file in new format, converted from original format
|
|
file shipped with Discover 2.6.0 / InsightII 1.1.0 / Insight 2.6
|
|
September 1990
|
|
@Author Biosym Technologies, Inc.
|
|
@Date 13-December-90
|
|
|
|
#reference 2
|
|
Lone pair lp had incorrect mass of 0.001097.
|
|
Bond increment for n2 cp had the wrong sign.
|
|
@Author Jon Hurley
|
|
@Date 13-December-90
|
|
|
|
#reference 3
|
|
Adding bond increments for ct, nt bonded to reasonable atoms.
|
|
Adding bond increments for c5-o in furan
|
|
Adding bond increments for c5-s in thiofuran
|
|
In all cases using MOPAC charges as a guide, coupled with preexisting
|
|
bond increments in CVFF which leave little flexibility.
|
|
@Author Paul Saxe
|
|
@Date 13-December-90
|
|
|
|
#reference 4
|
|
Parameters derived from diatomic bond length and stretching data from
|
|
Gerhard Herzberg, "Spectra of Diatomic Molecules", New York, van
|
|
Nostrand Reinholt Co, 1950 and from CRC Handbook of Chemistry and
|
|
Physics, 54th Edition, 1973-1974.
|
|
@Author Paul Saxe
|
|
@Date 28-February-91
|
|
|
|
#reference 5
|
|
Angle parameters for azo groups from Don Mackay/Dave Haney at Biosym.
|
|
The angle parameter force constants are only approximate. Note that
|
|
CVFF has zero torsion parameters defined for these interactions, since
|
|
they are linear. The zero forces the torsion to be skipped, which is
|
|
needed since linear torsions are not well defined.
|
|
@Author Paul Saxe
|
|
@Date 28-February-91
|
|
|
|
#reference 6
|
|
Parameters for thiophene type sulfur derived by Kit Lau, Biosym.
|
|
These parameters replace those in reference 3, which used c5 and s as
|
|
the atoms types.
|
|
@Author Kit Lau
|
|
@Date 28-February-91
|
|
|
|
#reference 7
|
|
Parameters for thioketone type sulfur derived by Kit Lau, Biosym,
|
|
partly derived from parameters given in S. Dasgupta and W. A. Goddard
|
|
III, J. Chem. Phys. 90, 7207 (1989).
|
|
@Author Kit Lau
|
|
@Date 28-February-91
|
|
|
|
#reference 8
|
|
Changing parameters so that O in aromatic rings, e.g. furan, is "op"
|
|
rather than "o". The parameters are not yet complete in this version
|
|
and must be worked on in the future.
|
|
@Author Paul Saxe
|
|
@Date 28-February-91
|
|
|
|
#reference 9
|
|
Argon nonbond parameters from
|
|
D. Brown and J.H.R. Clarke, "A comparison of constant energy, constant
|
|
temperature and constant pressure ensembles in molecular dynamics
|
|
simulations of atomic liquids", Molecular Physics, 51, 1243 (1984).
|
|
@Author Paul Saxe
|
|
@Date 28-February-91
|
|
|
|
#reference 10
|
|
Adding two bond increments: c5-n in analogy to cp-n, and c'-op the
|
|
same as c'-o so that the charges can be assigned as the were in the
|
|
past before some "o"'s became "op"'s. These increments are approximate.
|
|
@Author Paul Saxe
|
|
@Date 12-March-91
|
|
|
|
#reference 11
|
|
Adding zero increments for c' - c5 or cs bonds.
|
|
@Author Paul Saxe
|
|
@Date 19-March-91
|
|
|
|
#reference 12
|
|
Adding automatic parameters designed to set isocaynate (*-N=C=O) torsion to
|
|
zero because it is linear.
|
|
@Author Paul Saxe
|
|
@Date 17-July-91
|
|
|
|
#reference 13
|
|
Changing the form of the out-of-plane automatic parameters to reflect
|
|
the documentation.
|
|
@Author Jon Hurley
|
|
@Date 15-Oct-91
|
|
|
|
#reference 14
|
|
Adding in three new atom types: pz, oz and sz for catalysis to server
|
|
as stubs for user modification. Currently there are simply parameters
|
|
for silicate, copied directly from previous si and o parameters.
|
|
@Author Paul Saxe
|
|
@Date 07-Nov-91
|
|
|
|
#reference 15
|
|
Adding a torsion parametr, cp cp o c = 1.8 so that the rotation barrier
|
|
around bond cp-o in anisole matches the experimental value ~3.0kcal/mole
|
|
and the equilibrium geometry of anisole has torsion angle cp-cp-o-c =0
|
|
@Author Shenghua Shi
|
|
@Date 28-Feb-92
|
|
|
|
#reference 16
|
|
Adding a new bond increments: cp-o in analogy to cp-oh, but smaller (from cff91)
|
|
@Author Shenghua Shi
|
|
@Date 3-March-92
|
|
|
|
#reference 17
|
|
Changing torsion parameter, cp cp c cp, from 0, 0, 0, to 0.675, 4, 0,
|
|
to fit the ab initio results (from polymer).
|
|
@Author Shenghua Shi
|
|
@Date 16-March-92
|
|
|
|
#reference 18
|
|
Automatic parameter assignment included
|
|
@Author Shenghua Shi
|
|
@Date 18-August-92
|
|
|
|
#reference 19
|
|
For conjugated systems
|
|
@Author Shenghua Shi
|
|
@Date 18-August-92
|
|
|
|
#reference 20
|
|
Atom type for Calcium ion - Ca++ has been changed to ca+
|
|
@Author Shenghua Shi
|
|
@Date 31-August-92
|
|
|
|
#reference 21
|
|
Atom type c" has been changed to c*
|
|
@Author Shenghua Shi
|
|
@Date 19-October-92
|
|
|
|
#reference 22
|
|
Atom type no for nitros has been added
|
|
@Author Tom Thacher
|
|
@Date 19-October-93
|
|
|
|
#reference 23
|
|
The following atom types have been added
|
|
sz,oz,az,pz,ga,ge,tioc,titd,li+,na+,k+,rb+,cs+,
|
|
mg2+,ca2+,ba2+,cu2+,cl-,br-,i-,and so4
|
|
@Author Behnam Vessal
|
|
@Date 26-August-94
|
|
|
|
#reference 24
|
|
The following atom types have been added
|
|
sy,oy,ay,nac+,mg2c,fe2c, and hocl
|
|
@Author Behnam Vessal
|
|
@Date 14-November-94
|
|
|
|
#reference 25
|
|
The following atom types have been added
|
|
mn4c,mn3c,co2c,ni2c, and lic+
|
|
@Author Behnam Vessal
|
|
@Date 14-November-94
|
|
|
|
#reference 26
|
|
The following atom types have been added
|
|
f-
|
|
@Author Behnam Vessal
|
|
@Date 3-March-95
|
|
|
|
#reference 27
|
|
The following atom types have been added
|
|
pd2+
|
|
@Author Behnam Vessal
|
|
@Date 7-March-95
|
|
|
|
#reference 33
|
|
The following atom types have been added
|
|
beoh
|
|
@Author Behnam Vessal
|
|
@Date 24-March-95
|
|
|
|
#reference 34
|
|
The following atom types have been added
|
|
py,vy,ayt
|
|
@Author Behnam Vessal
|
|
@Date 9-May-95
|
|
|
|
#reference 35
|
|
The following atom types have been added
|
|
ti4c,ca2c,sr2c
|
|
@Author Behnam Vessal
|
|
@Date 12-May-95
|
|
|
|
#reference 36
|
|
The following atom types have been added
|
|
so4y,nh4+,cly-
|
|
@Author Behnam Vessal
|
|
@Date 18-May-95
|
|
|
|
#end
|