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!BIOSYM forcefield 1
!ionic_elements
! Ver Ref Element Type Charge Coordination Comment
! --- --- ------- ---- ------ ------------ ----------------------------------------------
! 1.0 1 Si sz 2.4 0 Tetrahedral Silicon in a Zeolite or Silicate
! 1.0 1 O oz -1.2 0 Oxygen in a Zeolite or Silicate
! 1.0 1 Al az 1.4 0 Tetrahedral Aluminum atom in zeolites
! 1.0 1 P pz 3.4 0 Phosphorous atom in zeolites
! 1.0 1 Ga ga 1.4 0 Gallium atom in zeolites
! 1.0 1 Ge ge 2.4 0 Germanium atom in zeolites
! 1.0 1 Ti tioc 1.6 6 Titanium (Octahedral) in zeolites
! 1.0 1 Ti titd 2.4 0 Titanium (Tetrahedral) in zeolites
! 1.0 1 Li li+ 1.0 0 Lithium ion in zeolites
! 1.0 1 Na na+ 1.0 0 Sodium ion in zeolites
! 1.0 1 K k+ 1.0 0 Potassium ion in zeolites
! 1.0 1 Rb rb+ 1.0 0 Rubidium ion in zeolites
! 1.0 1 Cs cs+ 1.0 0 Cesium ion in zeolites
! 1.0 1 Mg mg2+ 2.0 0 Magnesium ion in zeolites
! 1.0 1 Ca ca2+ 2.0 0 Calcium ion in zeolites
! 1.0 1 Ba ba2+ 2.0 0 Barium ion in zeolites
! 1.0 1 Cu cu2+ 2.0 0 Copper(II) ion in zeolites
! 1.0 1 F f- -1.0 0 Fluoride ion in zeolites
! 1.0 1 Cl cl- -1.0 0 Chloride ion in zeolites
! 1.0 1 Br br- -1.0 0 Bromide ion in zeolites
! 1.0 1 I i- -1.0 0 Iodide ion in zeolites
! 1.0 1 S so4 2.8 0 Sulfur in sulphate ion to be used with oz
!
! 1.0 2 Si sy 4.0 0 Tetrahedral Silicon atom in Clays
! 1.0 2 O oy -2.0 0 Oxygen atom in Clays
! 1.0 2 Al ay 3.0 6 Octahedral Aluminum atom in Clays
! 1.0 2 Al ayt 3.0 0 Tetrahedral Aluminum atom to be used with oy
! 1.0 2 Na nac+ 1.0 0 Sodium ion in Clays
! 1.0 2 Mg mg2c 2.0 0 Octahedral Magnesium ion in Clays
! 1.0 2 Fe fe2c 2.0 0 Octahedral Fe(II) ion in clays
! 1.0 2 Mn mn4c 4.0 0 Manganese (IV) ion to be used with oy
! 1.0 2 Mn mn3c 3.0 0 Manganese (III) ion to be used with oy
! 1.0 2 Co co2c 2.0 0 Cobalt (II) ion to be used with oy
! 1.0 2 Ni ni2c 2.0 0 Nickel (II) ion to be used with oy
! 1.0 2 Li lic+ 1.0 0 Lithium ion to be used with oy
! 1.0 2 Pd pd2+ 2.0 0 Palladium(II)
! 1.0 2 Ti ti4c 4.0 0 Titanium (Octahedral) to be used with oy
! 1.0 2 Sr sr2c 2.0 0 Strontium ion to be used with oy
! 1.0 2 Ca ca2c 2.0 0 Calcium ion to be used with oy
! 1.0 2 Cl cly- -1.0 0 Chloride ion to be used with oy
! 1.0 2 H hocl 1.0 0 Hydrogen in hydroxyl group in Clays
! 1.0 2 P py 5.0 0 Phosphorous atom to be used with oy
! 1.0 2 V vy 4.0 0 Tetrahedral Vanadium to be used with oy
! 1.0 2 N nh4+ 1.0 0 United atom type for ammonium ion to be used with oy
! 1.0 2 S so4y 6.0 0 Sulfur in sulphate ion to be used with oy
!
! 1.0 3 Li lioh 1.0 0 Lithium ion in water to be used with o*
! 1.0 3 Na naoh 1.0 0 Sodium ion in water to be used with o*
! 1.0 3 K koh -1.0 0 Potassium ion in water to be used with o*
! 1.0 3 F foh -1.0 0 Fluoride ion in water to be used with o*
! 1.0 3 Cl cloh -1.0 0 Chloride ion in water to be used with o*
! 1.0 3 Be beoh 0.0 0 Beryllium (II) in water to be used with o*
!
! 1.0 4 Al al 0.0 0 Aluminium metal
! 1.0 4 Na Na 0.0 0 Sodium metal
! 1.0 4 Pt Pt 0.0 0 Platinum metal
! 1.0 4 Pd Pd 0.0 0 Palladium metal
! 1.0 4 Au Au 0.0 0 Gold metal
! 1.0 4 Ag Ag 0.0 0 Silver metal
! 1.0 4 Sn Sn 0.0 0 Tin metal
! 1.0 4 K K 0.0 0 Potassium metal
! 1.0 4 Li Li 0.0 0 Lithium metal
! 1.0 4 Mo Mn 0.0 0 Molybdenum metal
! 1.0 4 Fe Fe 0.0 0 Iron metal
! 1.0 4 W W 0.0 0 Tungsten metal
! 1.0 4 Ni Ni 0.0 0 Nickel metal
! 1.0 4 Cr Cr 0.0 0 Chromium metal
! 1.0 4 Cu Cu 0.0 0 Copper metal
! 1.0 4 Pb Pb 0.0 0 Lead metal
!
!end_ionic_elements
!
!*******************************************************************!
! !
! This is a modified version of cvff forcefield which includes !
! Many new atom types for simulations of zeolites and !
! related compounds. While every effort has been made to insure !
! reliability of this forcefield, many of the parameters for this !
! forcefield are still going under extensive testing. Please !
! report both successful applications and problems with this !
! forcefield to: !
! !
! !
! Biosym Technologies !
! 9685 Scranton Road !
! San Diego, CA 92121, USA !
! !
! or through e-mail to: !
! !
! mssup@biosym.com !
! !
! !
! Also please note that the parameters for the above potential !
! types were derived using Ewald summation and with no bonding !
! between the above atom types. If manual assignment of atom !
! typing is required, you must additionally remove the covalent !
! bonds between atoms of the above types and always use Ewald !
! summation method for summing the Coulombic terms. !
! !
! Thank you very much indeed !
! !
!*******************************************************************!
!
!
#version cvff.frc 1.2 13-Dec-90
#version cvff.frc 1.3 28-Feb-91
#version cvff.frc 1.4 12-Mar-91
#version cvff.frc 1.5 19-Mar-91
#version cvff.frc 1.6 17-Jul-91
#version cvff.frc 1.7 15-Oct-91
#version cvff.frc 1.8 07-Nov-91
#version cvff.frc 1.9 09-Mar-92
#version cvff.frc 2.0 22-Jul-92
#version cvff.frc 3.0 29-Jul-93
#version cvff.frc 3.1 26-Aug-94
#version cvff.frc 3.2 14-Nov-94
#version cvff.frc 3.3 07-Dec-94
#version cvff.frc 3.4 15-Dec-94
! Currently Insight does not handle version numbers on lines correctly.
! It uses the first occurence of a line, so when making changes you
! can either comment the original out temporarily or put the correct
! line first.
#define cvff_nocross
> This is the new format version of the cvff forcefield
!Ver Ref Function Label
!---- --- --------------------------------- ------
2.0 18 atom_types cvff
1.0 1 equivalence cvff
2.0 18 auto_equivalence cvff_auto
1.0 1 hbond_definition cvff
2.0 18 morse_bond cvff cvff_auto
2.0 18 quadratic_angle cvff cvff_auto
2.0 18 torsion_1 cvff cvff_auto
2.0 18 out_of_plane cvff cvff_auto
1.0 1 nonbond(12-6) cvff
#define cvff_nocross_nomorse
> This is the new format version of the cvff forcefield
!Ver Ref Function Label
!---- --- --------------------------------- ------
2.0 18 atom_types cvff
1.0 1 equivalence cvff
2.0 18 auto_equivalence cvff_auto
1.0 1 hbond_definition cvff
2.0 18 quadratic_bond cvff cvff_auto
2.0 18 quadratic_angle cvff cvff_auto
2.0 18 torsion_1 cvff cvff_auto
2.0 18 out_of_plane cvff cvff_auto
1.0 1 nonbond(12-6) cvff
#define cvff
> This is the new format version of the cvff forcefield
!Ver Ref Function Label
!---- --- --------------------------------- ------
2.0 18 atom_types cvff
1.0 1 equivalence cvff
2.0 18 auto_equivalence cvff_auto
1.0 1 hbond_definition cvff
2.0 18 morse_bond cvff cvff_auto
2.0 18 quadratic_angle cvff cvff_auto
2.0 18 torsion_1 cvff cvff_auto
2.0 18 out_of_plane cvff cvff_auto
1.0 1 bond-bond cvff
1.0 1 bond-angle cvff
1.0 1 angle-angle-torsion_1 cvff
1.0 1 out_of_plane-out_of_plane cvff
1.0 1 angle-angle cvff
1.0 1 nonbond(12-6) cvff
#define cvff_nomorse
> This is the new format version of the cvff forcefield
!Ver Ref Function Label
!---- --- --------------------------------- ------
2.0 18 atom_types cvff
1.0 1 equivalence cvff
2.0 18 auto_equivalence cvff_auto
1.0 1 hbond_definition cvff
2.0 18 quadratic_bond cvff cvff_auto
2.0 18 quadratic_angle cvff cvff_auto
2.0 18 torsion_1 cvff cvff_auto
2.0 18 out_of_plane cvff cvff_auto
1.0 1 bond-bond cvff
1.0 1 bond-angle cvff
1.0 1 angle-angle-torsion_1 cvff
1.0 1 out_of_plane-out_of_plane cvff
1.0 1 angle-angle cvff
1.0 1 nonbond(12-6) cvff
#define cvff_aug
> This specifes the use of the ionic parameter types
!Ver Ref Function Label
!---- --- --------------------------------- ------
2.0 18 atom_types cvff
1.0 1 nonbond(12-6) cvff
#atom_types cvff
> Atom type definitions for any variant of cvff
> Masses from CRC 1973/74 pages B-250.
!Ver Ref Type Mass Element Connections Comment
!---- --- ---- ---------- ------- -----------------------------------------
1.0 1 h 1.007970 H 1 Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250.
1.0 1 d 2.014000 H 1 General Deuterium
1.0 1 hn 1.007970 H 1 Hydrogen bonded to N
1.0 1 ho 1.007970 H 1 Hydrogen bonded to O
1.0 1 hp 1.007970 H 1 Hydrogen bonded to P
1.0 1 hs 1.007970 H 1 Hydrogen bonded to S
1.0 1 h* 1.007970 H 1 Hydrogen in water molecule
1.0 1 h$ 1.007970 H 1 Hydrogen atom for automatic parameter assignment
1.0 1 lp 0.001097 L 1 Lone Pair
1.1 2 lp 1.000000 L 1 Lone Pair
2.0 18 h+ 1.007970 H 1 Charged hydrogen in cations
2.0 18 hc 1.007970 H 1 Hydrogen bonded to carbon
2.0 18 hi 1.007970 H 1 Hydrogen in charged imidazole ring
2.0 18 hw 1.007970 H 1 Hydrogen in water
2.0 18 dw 2.014000 D 1 Deuterium in heivy water
1.0 1 c 12.011150 C 4 Sp3 aliphatic carbon
1.0 1 cg 12.011150 C 4 Sp3 alpha carbon in glycine
1.0 1 c' 12.011150 C 3 Sp2 carbon in carbonyl (C=O) group
2.0 21 c* 12.011150 C 3 Carbon in carbonyl group, non_amides
2.0 18 c" 12.011150 C 3 Carbon in carbonyl group, non_amides
1.0 1 cp 12.011150 C 3 Sp2 aromatic carbon (partial double bonds)
1.0 1 cr 12.011150 C 3 Carbon in guanidinium group (HN=C(NH2)2)
2.0 18 c+ 12.011150 C 3 C in guanidinium group
1.0 1 c- 12.011150 C 3 Carbon in charged carboxylate (COO-) group
1.0 1 ca 12.011150 C 4 General amino acid alpha carbon (sp3)
1.0 1 c3 12.011150 C 4 Sp3 carbon in methyl (CH3) group
1.0 1 cn 12.011150 C 4 Sp3 Carbon bonded to N
1.0 1 c2 12.011150 C 4 Sp3 carbon bonded to 2 H's, 2 heavy atoms
1.0 1 c1 12.011150 C 4 Sp3 carbon bonded to 1 H, 3 Heavy atoms
1.0 1 c5 12.011150 C 3 Sp2 aromatic carbon in five membered ring
1.3 6 cs 12.011150 C 3 Sp2 carbon involved in thiophene
1.0 1 c= 12.011150 C 3 Non aromatic end doubly bonded carbon
2.0 19 c=1 12.011150 C 3 Non aromatic, next to end doubly bonded carbon
2.0 19 c=2 12.011150 C 3 Non aromatic doubly bonded carbon
1.0 1 ct 12.011150 C 2 Sp carbon involved in triple bond
1.0 1 ci 12.011150 C 3 Aromatic carbon in a charged imidazole ring (HIS+)
1.0 1 c$ 12.011150 C 4 Carbon atom for automatic parameter assignment
2.0 18 co 12.011150 C 4 Sp3 carbon in acetals
2.0 18 c3m 12.011150 C 4 Sp3 carbon in 3-membered ring
2.0 18 c4m 12.011150 C 4 Sp3 carbon in 4-membered ring
2.0 18 coh 12.011150 C 4 Sp3 carbon in acetals with hydrogen
2.0 18 c3h 12.011150 C 4 Sp3 carbon in 3-membered ring with hydrogens
2.0 18 c4h 12.011150 C 4 Sp3 carbon in 4-membered ring with hydrogens
2.0 18 ci 12.011150 C 3 Sp2 aromatic carbon in charged imidazole ring (His+)
1.0 1 n 14.006700 N 3 Sp2 nitrogen with 1 H, 2 heavy atoms (amide group)
3.0 22 no 14.006700 N 3 Sp2 nitrogen in nitro group
1.0 1 n2 14.006700 N 3 Sp2 nitrogen (NH2 in the guanidinium group (HN=C(NH2)2))
1.0 1 np 14.006700 N 2 Sp2 aromatic nitrogen (partial double bonds)
1.0 1 n3 14.006700 N 3 Sp3 nitrogen with three substituents
1.0 1 n4 14.006700 N 4 Sp3 nitrogen with four substituents
1.0 1 n= 14.006700 N 2 Non aromatic end double bonded nitrogen
2.0 19 n=1 14.006700 N 2 Non aromatic, next to end doubly bonded carbon
2.0 19 n=2 14.006700 N 2 Non aromatic doubly bonded nitrogen
1.0 1 nt 14.006700 N 1 Sp nitrogen involved in triple bond
1.3 4 nz 14.006700 N 1 Sp nitrogen in N2
1.0 1 n1 14.006700 N 3 Sp2 nitrogen in charged arginine
1.0 1 ni 14.006700 N 3 Sp2 nitrogen in a charged imidazole ring (HIS+)
1.0 1 n$ 14.006700 N 3 Nitrogen atom for automatic parameter assignment
2.0 18 na 14.006700 N 3 Sp3 nitrogen in amines
2.0 18 n3m 14.006700 N 3 Sp3 nitrogen in 3- membered ring
2.0 18 n4m 14.006700 N 3 Sp3 nitrogen in 4- membered ring
2.0 18 n3n 14.00670 N 3 Sp2 nitrogen in 3- membered ring
2.0 18 n4n 14.00670 N 3 Sp2 nitrogen in 4- membered ring
2.0 18 nb 14.006700 N 3 sp2 nitrogen in aromatic amines
2.0 18 nn 14.006700 N 3 sp2 nitrogen in aromatic amines
2.0 18 npc 14.006700 N 3 sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom
2.0 18 nh 14.006700 N 3 sp2 nitrogen in 5-or 6- membered ring with hydrogen attached
2.0 18 nho 14.006700 N 3 sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen
2.0 18 nh+ 14.006700 N 3 protonated nitrogen in 6- membered ring with hydrogen attached
2.0 18 n+ 14.006700 N 4 sp3 nitrogen in protonated amines
2.0 18 nr 14.006700 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
1.0 1 o' 15.999400 O 1 Oxygen in carbonyl (C=O) group
1.0 1 o 15.999400 O 2 sp3 oxygen in ether or ester groups
1.0 1 o- 15.999400 O 1 Oxygen in charged carboxylate (COO-) group
1.0 1 oh 15.999400 O 2 Oxygen in hydroxyl (OH) group
1.0 1 o* 15.999400 O 2 Oxygen in water molecule
1.3 8 op 15.999400 O 2 Oxygen in aromatic rings. e.g. furan
1.0 1 of 15.999400 O 2 Oxygen in
1.0 1 o$ 15.999400 O 2 Oxygen atom for automatic parameter assignment
2.0 18 oc 15.999400 O 2 sp3 oxygen in ether or acetals
2.0 18 oe 15.999400 O 2 sp3 oxygen in ester
2.0 18 o3e 15.999400 O 2 sp3 oxygen in three membered ring
2.0 18 o4e 15.999400 O 2 sp3 oxygen in four membered ring
1.0 1 s 32.064000 S 2 Sulfur in methionine (C-S-C) group
1.0 1 s1 32.064000 S 2 Sulfur involved in S-S disulfide bond
1.0 1 sh 32.064000 S 2 Sulfur in sulfhydryl (-SH) group
1.3 6 sp 32.064000 S 2 Sulfur in thiophene
1.3 7 s' 32.064000 S 2 Sulfur in thioketone (>C=S) group
1.0 1 s$ 32.064000 S 2 Sulfur atom for automatic parameter assignment
2.0 18 sc 32.064000 S 2 sp3 sulfur in methionines (C-S-C) group
2.0 18 s3e 32.06400 S 2 Sulfur in three membered ring
2.0 18 s4e 32.06400 S 2 Sulfur in four membered ring
2.0 18 s- 32.064000 S 1 Sulfur bonded to something then bonded to another partial double O or S
1.0 1 p 30.973800 P 4 General phosphorous atom
1.0 1 p$ 30.973800 P 4 Phosphorous atom for automatic parameter assignment
2.0 18 ca+ 40.079800 Ca 0 Calcium ion - Ca++, mass = mass of Ca - 2*electron mass.
1.0 1 f 18.998400 F 1 Fluorine bonded to a carbon
1.0 1 cl 35.453000 Cl 1 Chlorine bonded to a carbon
1.0 1 br 79.909000 Br 1 Bromine bonded to a carbon
1.3 4 i 126.9045 I 1 Covalently bound Iodine
1.0 1 si 28.086000 Si 4 Silicon atom (General)
1.0 1 nu 12.000000 H 0 NULL atom for relative free energy
1.0 1 Cl 35.453000 Cl 1 Chloride ion Cl-
1.0 1 Br 79.904000 Br 1 Bromide ion Br-
1.0 1 Na 22.989800 Na 1 Sodium ion
1.3 9 ar 39.948 Ar 0 Argon
3.1 23 sz 28.086000 Si 1 Silicon atom in zeolites
3.2 24 sy 28.086000 Si 1 Tetrahedral Silicon atom in Clays
3.1 23 oz 15.999400 O 1 Oxygen atom in zeolites
3.2 24 oy 15.999400 O 1 Oxygen atom in Clays
3.1 23 az 26.981539 Al 1 Tetrahedral Aluminum atom in zeolites
3.2 24 ay 26.981539 Al 1 Octahedral Aluminum atom in Clays
3.2 34 ayt 26.981539 Al 1 Tetrahedral Aluminum atom to be used with oy
3.1 23 pz 30.973800 P 1 Phosphorous atom in zeolites
3.1 34 py 30.973800 P 1 Phosphorous atom to be used with oy
3.1 23 ga 69.723000 Ga 1 Gallium atom in zeolites
3.1 23 ge 72.610000 Ge 1 Germanium atom in zeolites
3.1 23 tioc 47.880000 Ti 1 Titanium (Octahedral) in zeolites
3.1 35 ti4c 47.880000 Ti 1 Titanium (Octahedral) to be used with oy
3.1 23 titd 47.880000 Ti 1 Titanium (Tetrahedral) in zeolites
3.1 23 li+ 6.941000 Li 1 Lithium ion in zeolites
3.3 25 lic+ 6.941000 Li 1 Lithium ion to be used with oy in Clays
3.4 30 lioh 6.941000 Li 1 Lithium ion in water to be used with o*
3.1 23 na+ 22.989800 Na 1 Sodium ion in zeolites
3.2 24 nac+ 22.989800 Na 1 Sodium ion in Clays
3.4 30 naoh 22.989800 Na 1 Sodium ion in water to be used with o*
3.1 23 k+ 39.098300 K 1 Potassium ion in zeolites
3.4 30 koh 39.098300 K 1 Potassium ion in water to be used with o*
3.1 23 rb+ 85.467800 Rb 1 Rubidium ion in zeolites
3.1 23 cs+ 132.905430 Cs 1 Cesium ion in zeolites
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
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