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lammps/tools/msi2lmp/frc_files/pcff.frc

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!BIOSYM forcefield 1
#version pcff.frc 1.0 1-July-91
#version pcff.frc 2.0 1-March-92
#version pcff.frc 2.1 1-October-93
#version pcff.frc 2.2 1-November-94
#version pcff.frc 3.0 1-March-95
#version pcff.frc 3.1 1-April-96
#version pcff.frc 4.0 8-October-13
#define cff91
!Ver Ref Function Label
!--- --- ------------------------------ ------
1.0 1 atom_types cff91
1.0 1 equivalence cff91
2.0 1 auto_equivalence cff91_auto
2.0 1 bond_increments cff91_auto
2.0 1 quadratic_bond cff91_auto
1.0 1 quartic_bond cff91
2.0 1 quadratic_angle cff91_auto
1.0 1 quartic_angle cff91
2.0 1 torsion_1 cff91_auto
1.0 1 torsion_3 cff91
2.0 2 wilson_out_of_plane cff91 cff91_auto
2.0 1 nonbond(9-6) cff91
1.0 1 bond-bond cff91
1.0 1 bond-bond_1_3 cff91
1.0 1 bond-angle cff91
1.0 1 angle-angle cff91
1.0 1 end_bond-torsion_3 cff91
1.0 1 middle_bond-torsion_3 cff91
1.0 1 angle-torsion_3 cff91
1.0 1 angle-angle-torsion_1 cff91
1.0 1 torsion-torsion_1 cff91
#atom_types cff91
> Atom type definitions for any variant of cff91
> Masses from CRC 1973/74 pages B-250.
!Ver Ref Type Mass Element connection Comment
!--- --- ----- ---------- ------- ---------- ---------------------------
2.1 11 Ag 107.86800 Ag 0 Silver metal
2.1 11 Al 26.98200 Al 0 Aluminium metal
2.1 11 Au 196.96700 Au 0 Gold metal
1.0 1 Br 79.90900 Br 1 bromine ion
1.0 1 Cl 35.45300 Cl 1 chlorine ion
2.1 11 Cr 51.99600 Cr 0 Chromium metal
2.1 11 Cu 63.54600 Cu 0 Copper metal
2.1 11 Fe 55.84700 Fe 0 Iron metal
2.1 11 K 39.10200 K 0 Potassium metal
2.1 11 Li 6.94000 Li 0 Lithium metal
2.1 11 Mo 95.94000 Mo 0 Molybdenum metal
2.1 11 Na 22.99000 Na 0 Sodium metal
2.1 11 Ni 58.71000 Ni 0 Nickel metal
2.1 11 Pb 207.20000 Pb 0 Lead metal
2.1 11 Pd 106.40000 Pd 0 Palladium metal
2.1 11 Pt 195.09000 Pt 0 Platinum metal
2.1 11 Sn 118.69000 Sn 0 Tin metal
2.1 11 W 183.85000 W 0 Tungsten metal
2.1 8 ar 39.94400 Ar 0 Argon
3.0 10 az 26.98200 Al 4 aluminium atom in zeolites
1.0 1 br 79.90900 Br 1 bromine atom
1.0 1 c 12.01115 C 4 generic SP3 carbon
1.0 1 c+ 12.01115 C 3 C in guanidinium group
1.0 1 c- 12.01115 C 3 C in charged carboxylate
1.0 1 c1 12.01115 C 4 sp3 carbon with 1 H 3 heavies
1.0 1 c2 12.01115 C 4 sp3 carbon with 2 H's, 2 Heavy's
1.0 1 c3 12.01115 C 4 sp3 carbon with 3 hHs 1 heavy
1.0 1 c3h 12.01115 C 4 sp3 carbon in 3-membered ring with hydrogens
1.0 1 c3m 12.01115 C 4 sp3 carbon in 3-membered ring
1.0 1 c4h 12.01115 C 4 sp3 carbon in 4-membered ring with hydrogens
1.0 1 c4m 12.01115 C 4 sp3 carbon in 4-membered ring
1.0 1 c5 12.01115 C 3 sp2 aromatic carbon in 5-membered ring
1.0 1 c= 12.01115 C 3 non aromatic end doubly bonded carbon
1.0 1 c=1 12.01115 C 3 non aromatic, next to end doubly bonded carbon
1.0 1 c=2 12.01115 C 3 non aromatic doubly bonded carbon
2.1 8 c_0 12.01115 C 3 carbonyl carbon of aldehydes, ketones
2.1 8 c_1 12.01115 C 3 carbonyl carbon of acid, ester, amide
2.1 8 c_2 12.01100 C 3 carbonyl carbon of carbamate, urea
1.0 1 c_a 12.01115 C 4 general amino acid alpha carbon (sp3)
1.0 1 ca+ 40.08000 Ca 1 calcium ion
1.0 1 cg 12.01115 C 4 sp3 alpha carbon in glycine
1.0 1 ci 12.01115 C 3 sp2 aromatic carbon in charged imidazole ring (His+)
1.0 1 cl 35.45300 Cl 1 chlorine atom
1.0 1 co 12.01115 C 4 sp3 carbon in acetals
1.0 1 coh 12.01115 C 4 sp3 carbon in acetals with hydrogen
1.0 1 cp 12.01115 C 3 sp2 aromatic carbon
1.0 1 cr 12.01115 C 3 C in neutral arginine
1.0 1 cs 12.01115 C 3 sp2 aromatic carbon in 5 membered ring next to S
1.0 1 ct 12.01115 C 2 sp carbon involved in a triple bond
2.0 5 cz 12.01100 C 3 carbonyl carbon of carbonate
1.0 1 dw 2.01400 D 1 deuterium in heivy water
2.1 8 f 18.99840 F 1 fluorine atom
1.0 1 h 1.00797 H 1 generic hydrogen bound to C, Si,or H
1.0 1 h* 1.00797 H 1 hydrogen bonded to nitrogen, Oxygen
1.0 1 h+ 1.00797 H 1 charged hydrogen in cations
3.0 10 hb 1.00782 H 1 hydrogen atom in bridging hydroxyl group
1.0 1 hc 1.00797 H 1 hydrogen bonded to carbon
2.1 8 he 4.00300 He 0 Helium
1.0 1 hi 1.00797 H 1 Hydrogen in charged imidazole ring
1.0 1 hn 1.00797 H 1 hydrogen bonded to nitrogen
2.1 8 hn2 1.00800 H 1 amino hydrogen
1.0 1 ho 1.00797 H 1 hydrogen bonded to oxygen
2.1 8 ho2 1.00800 H 1 hydroxyl hydrogen
3.0 10 hoa 1.00782 H 1 hydrogen atom in terminal hydroxyl group on aluminium
3.0 10 hos 1.00782 H 1 hydrogen atom in terminal hydroxyl group on silicon
1.0 1 hp 1.00797 H 1 hydrogen bonded to phosphorus
1.0 1 hs 1.00797 H 1 hydrogen bonded to sulfur
2.2 9 hsi 1.00800 H 1 silane hydrogen
1.0 1 hw 1.00797 H 1 hydrogen in water
1.0 1 i 126.90440 I 1 iodine atom
2.1 8 kr 83.80000 Kr 0 Krypton
1.0 1 n 14.00670 N 3 generic sp2 nitrogen (in amids))
1.0 1 n+ 14.00670 N 4 sp3 nitrogen in protonated amines
1.0 1 n1 14.00670 N 3 sp2 nitrogen in charged arginine
1.0 1 n2 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
1.0 1 n3m 14.00670 N 3 sp3 nitrogen in 3- membered ring
1.0 1 n3n 14.00670 N 3 sp2 nitrogen in 3- membered ring
1.0 1 n4 14.00670 N 4 sp3 nitrogen in protonated amines
1.0 1 n4m 14.00670 N 3 sp3 nitrogen in 4- membered ring
1.0 1 n4n 14.00670 N 3 sp2 nitrogen in 4- membered ring
1.0 1 n= 14.00670 N 2 non aromatic end doubly bonded nitrogen
1.0 1 n=1 14.00670 N 2 non aromatic, next to end doubly bonded carbon
1.0 1 n=2 14.00670 N 2 non aromatic doubly bonded nitrogen
1.0 1 n_2 14.01000 N 3 nitrogen of urethane
1.0 1 na 14.00670 N 3 sp3 nitrogen in amines
1.0 1 nb 14.00670 N 3 sp2 nitrogen in aromatic amines
2.1 8 ne 20.18300 Ne 0 Neon
1.0 1 nh 14.00670 N 3 sp2 nitrogen in 5 or 6 membered ring
1.0 1 nh+ 14.00670 N 3 protonated nitrogen in 6 membered ring
1.0 1 nho 14.00670 N 3 sp2 nitrogen in 6 membered ring next to a carbonyl
1.0 1 ni 14.00670 N 3 nitrogen in charged imidazole ring
1.0 1 nn 14.00670 N 3 sp2 nitrogen in aromatic amines
1.0 1 np 14.00670 N 2 sp2 nitrogen in 5- or 6- membered ring
1.0 1 npc 14.00670 N 3 sp2 nitrogen in 5- or 6- membered ring and with a heavy atom
1.0 1 nr 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
1.0 1 nt 14.00670 N 1 sp nitrogen involved in a triple bond
1.0 1 nz 14.00670 N 1 sp3 nitrogen bonded to two atoms
1.0 1 o 15.99940 O 2 generic SP3 oxygen
1.0 1 o* 15.99940 O 2 oxygen in water
1.0 1 o- 15.99940 O 1 partial double oxygen
1.0 1 o3e 15.99940 O 2 sp3 oxygen in three membered ring
1.0 1 o4e 15.99940 O 2 sp3 oxygen in four membered ring
2.1 8 o= 15.99940 O 1 oxygen double bonded to O, C, S, N, P
2.1 8 o_1 15.99940 O 1 oxygen in carbonyl group
2.1 8 o_2 15.99940 O 2 ester oxygen
3.0 10 oah 15.99491 O 2 oxygen atom in terminal hydroxyl group on aluminium
3.0 10 oas 15.99491 O 2 oxygen atom between aluminium and silicon
3.0 10 ob 15.99491 O 3 oxygen atom in bridging hydroxyl group
1.0 1 oc 15.99940 O 2 sp3 oxygen in ether or acetals
1.0 1 oe 15.99940 O 2 sp3 oxygen in ester
1.0 1 oh 15.99940 O 2 oxygen bonded to hydrogen
2.0 5 oo 15.99940 O 1 oxygen in carbonyl group, carbonate only
1.0 1 op 15.99940 O 2 sp2 aromatic in 5 membered ring
3.0 10 osh 15.99491 O 2 oxygen atom in terminal hydroxyl group on silicon
1.0 1 osi 16.00000 O 2 siloxane oxygen
3.0 10 oss 15.99491 O 2 oxygen atom betweem two silicons
2.0 5 oz 15.99940 O 2 ester oxygen in carbonate
1.0 1 p 30.97380 P 4 general phosphorous atom
1.0 1 p= 30.97380 P 5 phosphazene phosphorous atom
1.0 1 s 32.06400 S 2 sp3 sulfur
1.0 1 s' 32.06400 S 1 S in thioketone group
1.0 1 s- 32.06400 S 1 partial double sulfur
1.0 1 s1 32.06400 S 2 sp3 sulfur involved in (S-S) group of disulfides
1.0 1 s3e 32.06400 S 2 sulfur in three membered ring
1.0 1 s4e 32.06400 S 2 sulfur in four membered ring
1.0 1 sc 32.06400 S 2 sp3 sulfur in methionines (C-S-C) group
1.0 1 sf 32.06400 S 1 S in sulfonate group
1.0 1 sh 32.06400 S 2 sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine)
1.0 1 si 28.08600 Si 4 silicon atom
1.0 1 sio 28.08600 Si 4 siloxane silicon
1.0 1 sp 32.06400 S 2 sulfur in an aromatic ring (e.g. thiophene)
3.0 10 sz 28.08600 Si 4 silicon atom in zeolites
2.1 8 xe 131.30000 Xe 0 Xenon
#equivalence cff91
! Equivalences
! ------------------------------------------
!Ver Ref Type NonB Bond Angle Torsion OOP
!--- --- ----- ----- ----- ----- ------- -----
2.1 11 Ag Ag Ag Ag Ag Ag
2.1 11 Al Al Al Al Al Al
2.1 11 Au Au Au Au Au Au
1.0 1 Br Br Br Br Br Br
1.0 1 Cl Cl Cl Cl Cl Cl
2.1 11 Cr Cr Cr Cr Cr Cr
2.1 11 Cu Cu Cu Cu Cu Cu
2.1 11 Fe Fe Fe Fe Fe Fe
2.1 11 K K K K K K
2.1 11 Li Li Li Li Li Li
2.1 11 Mo Mo Mo Mo Mo Mo
2.1 11 Na Na Na Na Na Na
1.0 1 Na Na Na Na Na Na
2.1 11 Ni Ni Ni Ni Ni Ni
2.1 11 Pb Pb Pb Pb Pb Pb
2.1 11 Pd Pd Pd Pd Pd Pd
2.1 11 Pt Pt Pt Pt Pt Pt
2.1 11 Sn Sn Sn Sn Sn Sn
2.1 11 W W W W W W
2.1 8 ar ar ar ar ar ar
3.0 10 az az az az az az
1.0 1 br br br br br br
1.0 1 c c c c c c
1.0 1 c+ c+ c+ c+ c+ c+
1.0 1 c- c- c- c- c- c-
1.0 1 c1 c c c c c
1.0 1 c2 c c c c c
1.0 1 c3 c c c c c
1.0 1 c3h c c c c c
1.0 1 c3m c c c c c
1.0 1 c4h c c c c c
1.0 1 c4m c c c c c
1.0 1 c5 cp cp cp cp cp
1.0 1 c= c= c= c= c= c=
1.0 1 c=1 c= c=1 c= c=1 c=
1.0 1 c=2 c= c=2 c= c=2 c=
1.0 1 c_0 c_0 c_0 c_0 c_0 c_0
1.0 1 c_1 c_1 c_1 c_1 c_1 c_1
1.0 1 c_2 c_2 c_2 c_2 c_2 c_2
1.0 1 c_a c c c c c
1.0 1 ca+ ca+ ca+ ca+ ca+ ca+
1.0 1 cg c c c c c
1.0 1 ci cp cp cp cp cp
1.0 1 cl cl cl cl cl cl
1.0 1 co c c c c c
1.0 1 coh c c c c c
1.0 1 cp cp cp cp cp cp
1.0 1 cr cr cr cr cr cr
1.0 1 cs cp cp cp cp cp
1.0 1 ct ct ct ct ct ct
2.0 5 cz cz cz cz cz cz
1.0 1 dw h* h* h* h* h*
1.0 1 f f f f f f
1.0 1 h h h h h h
1.0 1 h* h* h* h* h* h*
1.0 1 h+ h+ h+ h+ h+ h+
3.0 10 hb hb hb hb hb hb
1.0 1 hc h h h h h
2.1 8 he he he he he he
1.0 1 hi h* hi h* h* h*
1.0 1 hn h* h* h* h* h*
1.0 1 hn2 hn2 hn2 hn2 hn2 hn2
1.0 1 ho h* h* h* h* h*
1.0 1 ho2 ho2 ho2 ho2 ho2 ho2
3.0 10 hoa hoa hoa hoa hoa hoa
3.0 10 hos hos hos hos hos hos
1.0 1 hp h h h h h
1.0 1 hs h h h h h
2.0 1 hsi hsi h h h h
1.0 1 hw h* h* h* h* h*
1.0 1 i i i i i i
2.1 8 kr kr kr kr kr kr
1.0 1 n n n n n n
1.0 1 n+ n+ n+ n+ n+ n+
1.0 1 n1 nr nr nr nr nr
1.0 1 n2 nr nr nr nr nr
1.0 1 n3m na na na na na
1.0 1 n3n n n n n n
1.0 1 n4 n+ n+ n+ n+ n+
1.0 1 n4m na na na na na
1.0 1 n4n n n n n n
1.0 1 n= n= n= n= n= n=
1.0 1 n=1 n= n=1 n= n=1 n=
1.0 1 n=2 n= n=2 n= n=2 n=
1.0 1 n_2 n_2 n_2 n_2 n_2 n_2
1.0 1 na na na na na na
1.0 1 nb nn nn nn nn nn
2.1 8 ne ne ne ne ne ne
1.0 1 nh nh nh nh nh nh
1.0 1 nh+ nh nh+ nh nh nh
1.0 1 nho nh nh nh nh nh
1.0 1 ni nh nh nh nh nh
1.0 1 nn nn nn nn nn nn
1.0 1 np np np np np np
1.0 1 npc nh nh nh nh nh
1.0 1 nr nr nr nr nr nr
1.0 1 nt nt nt nt nt nt
1.0 1 nz nz nz nz nz nz
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 o3e o o o o o
1.0 1 o4e o o o o o
1.0 1 o= o= o= o- o- o-
1.0 1 o_1 o_1 o_1 o_1 o_1 o_1
1.0 1 o_2 o_2 o_2 o_2 o_2 o_2
3.0 10 oah oah oah oah oah oah
3.0 10 oas oas oas oas oas oas
3.0 10 ob ob ob ob ob ob
1.0 1 oc o o o o o
1.0 1 oe o o o o o
1.0 1 oh o o o o o
2.0 5 oo oo oo oo oo oo
1.0 1 op op op op op op
3.0 10 osh osh osh osh osh osh
1.0 1 osi osi osi osi osi osi
3.0 10 oss oss oss oss oss oss
2.0 5 oz oz oz oz oz oz
1.0 1 p p p p p p
1.0 1 p= p= p= p= p= p=
1.0 1 s s s s s s
1.0 1 s' s' s' s' s' s'
1.0 1 s- sp sp sp sp sp
1.0 1 s1 s s s s s
1.0 1 s3e s s s s s
1.0 1 s4e s s s s s
1.0 1 sc s s s s s
1.0 1 sf s' s' s' s' s'
1.0 1 sh s s s s s
1.0 1 si si si si si si
1.0 1 sio sio sio sio sio sio
1.0 1 sp sp sp sp sp sp
3.0 10 sz sz sz sz sz sz
2.1 8 xe xe xe xe xe xe
#auto_equivalence cff91_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 1 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_
2.0 1 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_
2.0 1 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_
2.1 8 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_
2.0 1 br br br br_ br_ br_ br_ br_ br_ br_
2.0 1 c c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c+ c+ c+ cr_ c_ c'_ c_ c+_ c_ c'_
2.0 1 c- c- c- c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 c1 c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c2 c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c3 c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c3h c c c3m_ c3m_ c3m_ c_ c_ c_ c_
2.0 1 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_
2.0 1 c4h c c c4m_ c4m_ c4m_ c_ c_ c_ c_
2.0 1 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_
2.0 1 c5 cp cp cp_ c_ cp_ c_ cp_ c_ cp_
2.0 1 c= c= c= c=_3 c_ c=_ c_ c=_3 c_ c=_
2.0 1 c=1 c= c= c=_1 c_ c=_ c_ c=_1 c_ c=_
2.0 1 c=2 c= c= c=_2 c_ c=_ c_ c=_2 c_ c=_
2.0 1 c_0 c_0 c_0 c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 c_1 c_1 c_1 c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 c_2 c_2 c_2 c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 c_a c c c_ c_ c_ c_ c_ c_ c_
2.0 1 ca+ ca+ ca+ ca_ ca_ ca_ ca_ ca_ ca_ ca_
2.0 1 cg c c c_ c_ c_ c_ c_ c_ c_
2.0 1 ci cp ci ci_ c_ cp_ c_ cp_ c_ cp_
2.0 1 cl cl cl cl_ cl_ cl_ c_ cl_ cl_ cl_
2.0 1 co c c c_ c_ c_ c_ c_ c_ c_
2.0 1 coh c c c_ c_ c_ c_ c_ c_ c_
2.0 1 cp cp cp cp_ c_ cp_ c_ cp_ c_ cp_
2.0 1 cr cr cr cr_ c_ c'_ c_ c=_3 c_ c'_
2.0 1 cs cp cp cp_ c_ cp_ c_ cp_ c_ cp_
2.0 1 ct ct ct ct_ c_ ct_ c_ ct_ c_ ct_
2.0 5 cz cz cz c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 dw h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 f f f f_ f_ f_ f_ f_ f_ f_
2.0 1 h h h h_ h_ h_ h_ h_ h_ h_
2.0 1 h* h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 h+ h+ h+ h_ h_ h_ h_ h_ h_ h_
2.0 1 hc h h h_ h_ h_ h_ h_ h_ h_
2.1 8 he he he he_ he_ he_ he_ he_ he_ he_
2.0 1 hi h* hi h_ h_ h_ h_ h_ h_ h_
2.0 1 hn h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 hn2 hn2 hn2 h_ h_ h_ h_ h_ h_ h_
2.0 1 ho h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 ho2 ho2 ho2 h_ h_ h_ h_ h_ h_ h_
2.0 1 hp h h h_ h_ h_ h_ h_ h_ h_
2.0 1 hs h h h_ h_ h_ h_ h_ h_ h_
2.2 9 hsi hsi hsi h_ h_ h_ h_ h_ h_ h_
2.0 1 hw h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 i i i i_ i_ i_ i_ i_ i_ i_
2.1 8 kr kr kr kr_ kr_ kr_ kr_ kr_ kr_ kr_
2.0 1 n n n n_ n_ n_ n_ n_ n_ n_
2.0 1 n+ n+ n+ n+_ n_ na_ n_ na_ n_ na_
2.0 1 n1 nr nr n_ n_ n_ n_ n_ n_ nr_
2.0 1 n2 nr nr n_ n_ n_ n_ n_ n_ nr_
2.0 1 n3m na na n3m_ n3m_ n3m_ n_ na_ n_ na_
2.0 1 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_
2.0 1 n4 n+ n+ n+_ n_ na_ n_ na_ n_ na_
2.0 1 n4m na na n4m_ n4m_ n4m_ n_ na_ n_ na_
2.0 1 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_
2.0 1 n= n= n= n=_3 n_ n_ n_ n=_3 n_ n=_
2.0 1 n=1 n= n= n=_1 n_ n_ n_ n=_1 n_ n=_
2.0 1 n=2 n= n= n=_2 n_ n_ n_ n=_2 n_ n=_
2.0 1 n_2 n_2 n_2 n_ n_ n_ n_ n=_2 n_ n=_
2.0 1 na na na na_ n_ na_ n_ na_ n_ na_
2.0 1 nb nn nn np_ n_ n_ n_ n_ n_ n_
2.1 8 ne ne ne ne_ ne_ ne_ ne_ ne_ ne_ ne_
2.0 1 nh nh nh np_ n_ np_ n_ np_ n_ np_
2.0 1 nh+ nh nh+ np_ n_ np_ n_ np_ n_ np_
2.0 1 nho nh nh np_ n_ np_ n_ np_ n_ np_
2.0 1 ni nh nh ni_ n_ np_ n_ np_ n_ np_
2.0 1 nn nn nn na_ n_ n_ n_ n_ n_ n_
2.0 1 np np np np_ n_ np_ n_ np_ n_ np_
2.0 1 npc nh nh np_ n_ np_ n_ np_ n_ np_
2.0 1 nr nr nr n_ n_ n_ n_ n_ n_ nr_
2.0 1 nt nt nt nt_ n_ nt_ n_ nt_ n_ nt_
2.0 1 nz nz nz nz_ n_ nz_ n_ nz_ n_ nz_
2.0 1 o o o o_ o_ o_ o_ o_ o_ o_
2.0 1 o* o* o* o_ o_ o*_ o_ o_ o_ o_
2.0 1 o- o- o- o-_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 o3e o o o3e_ o3e_ o3e_ o_ o_ o_ o_
2.0 1 o4e o o o4e_ o4e_ o4e_ o_ o_ o_ o_
2.0 1 o= o- o- o-_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 o_1 o_1 o_1 o'_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 o_2 o_2 o_2 o'_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 oc o o o_ o_ o_ o_ o_ o_ o_
2.0 1 oe o o o_ o_ o_ o_ o_ o_ o_
2.0 1 oh o o o_ o_ o_ o_ o_ o_ o_
2.0 5 oo oo oo o'_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 op op op op_ o_ op_ o_ o_ o_ op_
2.0 1 osi osi osi o_ o_ o_ o_ o_ o_ o_
2.0 5 oz oz oz o'_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 p p p p_ p_ p_ p_ p_ p_ p_
2.0 1 p= p= p= p_ p_ p_ p_ p_ p_ p_
2.0 1 s s s s_ s_ s_ s_ s_ s_ s_
2.0 1 s' s s' s'_ s'_ s_ s_ s_ s_ s_
2.0 1 s- s s- s-_ s'_ s'_ s_ s'_ s_ s'_
2.0 1 s1 s s s_ s_ s_ s_ s_ s_ s_
2.0 1 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_
2.0 1 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_
2.0 1 sc s s s_ s_ s_ s_ s_ s_ s_
2.0 1 sf s s' s'_ s'_ s_ s_ s_ s_ s_
2.0 1 sh s s s_ s_ s_ s_ s_ s_ s_
2.0 1 si si si si_ si_ si_ si_ si_ si_ si_
2.0 1 sio sio sio si_ si_ si_ si_ si_ si_ si_
2.0 1 sp sp sp sp_ s_ sp_ s_ sp_ s_ sp_
2.1 8 xe xe xe xe_ xe_ xe_ xe_ xe_ xe_ xe_
#bond_increments cff91_auto
!Ver Ref I J DeltaIJ DeltaJI
!--- --- ----- ----- ------- -------
2.1 11 Ag Ag 0.0000 0.0000
2.1 11 Al Al 0.0000 0.0000
2.1 11 Au Au 0.0000 0.0000
2.1 11 Cr Cr 0.0000 0.0000
2.1 11 Cu Cu 0.0000 0.0000
2.1 11 Fe Fe 0.0000 0.0000
2.1 11 K K 0.0000 0.0000
2.1 11 Li Li 0.0000 0.0000
2.1 11 Mo Mo 0.0000 0.0000
2.1 11 Na Na 0.0000 0.0000
2.1 11 Ni Ni 0.0000 0.0000
2.1 11 Pb Pb 0.0000 0.0000
2.1 11 Pd Pd 0.0000 0.0000
2.1 11 Pt Pt 0.0000 0.0000
2.1 11 Sn Sn 0.0000 0.0000
2.1 11 W W 0.0000 0.0000
3.0 10 az oah 0.3013 -0.3013
3.0 10 az oas 0.1694 -0.1694
3.0 10 az ob 0.0284 -0.0284
2.0 2 br br 0.0000 0.0000
2.1 8 br c -0.1600 0.1600
2.0 2 br c- -0.0281 0.0281
2.0 3 br c= -0.0800 0.0800
2.0 3 br c=1 -0.0800 0.0800
2.0 3 br c=2 -0.0800 0.0800
2.0 3 br c_0 -0.0800 0.0800
2.0 3 br c_1 -0.0800 0.0800
2.0 2 br cl 0.0507 -0.0507
2.0 3 br cp -0.0800 0.0800
2.0 2 br ct 0.0173 -0.0173
2.0 2 br f 0.2099 -0.2099
2.0 2 br h -0.1978 0.1978
2.0 2 br i -0.0110 0.0110
2.0 2 br n 0.1422 -0.1422
2.0 2 br n+ 0.2452 0.0048
2.0 2 br n= 0.1422 -0.1422
2.0 2 br n=1 0.1422 -0.1422
2.0 2 br n=2 0.1422 -0.1422
2.0 2 br na 0.0601 -0.0601
2.0 2 br nh -0.0438 0.0438
2.0 2 br nn 0.1422 -0.1422
2.0 2 br np 0.1422 -0.1422
2.0 2 br o 0.0818 -0.0818
2.0 2 br op 0.3140 -0.3140
2.0 2 br p -0.2156 0.2156
2.0 2 br s -0.0437 0.0437
2.0 2 br s' 0.0034 -0.0034
2.0 2 br si -0.3273 0.3273
2.0 2 br sp 0.0034 -0.0034
1.0 1 c c 0.0000 0.0000
1.0 1 c c- -0.2300 0.2300
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
1.0 1 c c_0 0.0000 0.0000
1.0 1 c c_1 0.0000 0.0000
2.1 8 c cl 0.1840 -0.1840
1.0 1 c cp 0.0000 0.0000
1.0 1 c cr 0.0000 0.0000
1.0 1 c ct 0.0400 -0.0400
2.1 8 c f 0.2500 -0.2500
1.0 1 c h -0.0530 0.0530
2.0 2 c i 0.1120 -0.1120
1.0 1 c n 0.2108 -0.2108
1.0 1 c n+ 0.4071 -0.1571
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
2.1 7 c n_2 0.2100 -0.2100
1.0 1 c na 0.0827 -0.0827
1.0 2 c nh 0.0610 -0.0610
1.0 2 c nn 0.2108 -0.2108
1.0 3 c np 0.1100 -0.1100
1.0 1 c nr 0.4802 -0.4802
1.0 2 c nt 0.3640 -0.3640
2.1 8 c o 0.1330 -0.1330
2.1 6 c o_2 0.2250 -0.2250
2.0 4 c oz 0.0500 -0.0500
2.0 2 c p 0.0110 -0.0110
3.1 12 c p= -0.0500 0.0500
1.0 1 c s 0.0650 -0.0650
2.2 9 c si -0.1350 0.1350
2.0 2 c si -0.1767 0.1767
1.0 4 c sio -0.1000 0.1000
1.0 1 c+ nr 0.2653 0.0680
2.0 2 c- c- 0.0000 0.0000
2.0 2 c- c_0 0.1368 -0.1368
2.0 2 c- c_1 0.1368 -0.1368
2.0 2 c- cl 0.0747 -0.0747
2.0 2 c- cp -0.0424 0.0424
2.0 2 c- ct 0.0432 -0.0432
2.0 2 c- f 0.2241 -0.2241
1.0 1 c- h -0.0530 0.0530
2.0 2 c- i 0.0185 -0.0185
2.0 2 c- n 0.1607 -0.1607
2.0 2 c- n+ 0.2597 -0.0097
2.0 2 c- n= 0.1607 -0.1607
2.0 2 c- n=1 0.1607 -0.1607
2.0 2 c- n=2 0.1607 -0.1607
2.0 2 c- nh -0.0176 0.0176
2.0 2 c- nn 0.1607 -0.1607
2.0 2 c- np 0.1607 -0.1607
2.0 2 c- o 0.1012 -0.1012
1.0 1 c- o- 0.0337 -0.5337
2.0 2 c- o_1 0.3241 -0.3241
2.0 2 c- op 0.3241 -0.3241
2.0 2 c- p -0.0857 0.0857
2.0 2 c- s -0.0087 0.0087
2.0 2 c- s- -0.1223 -0.3777
2.0 2 c- si -0.2775 0.2775
2.0 1 c= c= 0.0000 0.0000
2.0 1 c= c=1 0.0000 0.0000
2.0 1 c= c=2 0.0000 0.0000
2.0 2 c= c_0 0.0000 0.0000
2.0 2 c= c_1 0.0000 0.0000
2.0 3 c= cl 0.1020 -0.1020
2.0 2 c= cp 0.0000 0.0000
2.0 2 c= ct 0.0852 -0.0852
2.0 3 c= f 0.1300 -0.1300
1.0 1 c= h -0.1268 0.1268
2.0 2 c= i 0.0642 -0.0642
1.0 1 c= n 0.0000 0.0000
2.0 2 c= n+ 0.2989 -0.0489
2.0 3 c= n= 0.3000 -0.3000
2.0 3 c= n=1 0.3000 -0.3000
2.0 3 c= n=2 0.3000 -0.3000
3.1 12 c= n_2 0.1000 -0.1000
1.0 1 c= na 0.0000 0.0000
1.0 1 c= nh 0.0000 0.0000
2.0 2 c= nn 0.0000 0.0000
1.0 1 c= np 0.0000 0.0000
1.0 1 c= o 0.0265 -0.0265
2.0 2 c= o_1 0.3583 -0.3583
2.0 2 c= op 0.3583 -0.3583
2.0 2 c= p -0.0380 0.0380
2.0 2 c= s -0.0120 0.0120
2.0 2 c= s' 0.0732 -0.0732
2.0 2 c= si -0.2270 0.2270
2.0 2 c= sp 0.0732 -0.0732
2.0 1 c=1 c=1 0.0000 0.0000
2.0 1 c=1 c=2 0.0000 0.0000
2.0 2 c=1 c_0 0.0000 0.0000
2.0 2 c=1 c_1 0.0000 0.0000
2.0 3 c=1 cl 0.1020 -0.1020
2.0 2 c=1 cp 0.0000 0.0000
2.0 2 c=1 ct 0.0852 -0.0852
2.0 3 c=1 f 0.1300 -0.1300
1.0 1 c=1 h -0.1268 0.1268
2.0 2 c=1 i 0.0642 -0.0642
1.0 1 c=1 n 0.0000 0.0000
2.0 2 c=1 n+ 0.2989 -0.0489
2.0 3 c=1 n= 0.3000 -0.3000
2.0 3 c=1 n=1 0.3000 -0.3000
2.0 3 c=1 n=2 0.3000 -0.3000
1.0 1 c=1 na 0.0000 0.0000
1.0 1 c=1 nh 0.0000 0.0000
2.0 2 c=1 nn 0.0000 0.0000
1.0 1 c=1 np 0.0000 0.0000
1.0 1 c=1 o 0.0265 -0.0265
2.0 2 c=1 o_1 0.3583 -0.3583
2.0 2 c=1 op 0.3583 -0.3583
2.0 2 c=1 p -0.0380 0.0380
2.0 2 c=1 s -0.0120 0.0120
2.0 2 c=1 s' 0.0732 -0.0732
2.0 2 c=1 si -0.2270 0.2270
2.0 2 c=1 sp 0.0732 -0.0732
2.0 1 c=2 c=2 0.0000 0.0000
2.0 2 c=2 c_0 0.0000 0.0000
2.0 2 c=2 c_1 0.0000 0.0000
2.0 3 c=2 cl 0.1020 -0.1020
2.0 2 c=2 cp 0.0000 0.0000
2.0 2 c=2 ct 0.0852 -0.0852
2.0 3 c=2 f 0.1300 -0.1300
1.0 1 c=2 h -0.1268 0.1268
2.0 2 c=2 i 0.0642 -0.0642
1.0 1 c=2 n 0.0000 0.0000
2.0 2 c=2 n+ 0.2989 -0.0489
2.0 3 c=2 n= 0.3000 -0.3000
2.0 3 c=2 n=1 0.3000 -0.3000
2.0 3 c=2 n=2 0.3000 -0.3000
3.1 12 c=2 n_2 0.1000 -0.1000
1.0 1 c=2 na 0.0000 0.0000
1.0 1 c=2 nh 0.0000 0.0000
2.0 2 c=2 nn 0.0000 0.0000
1.0 1 c=2 np 0.0000 0.0000
1.0 1 c=2 o 0.0265 -0.0265
2.1 8 c=2 o= 0.1200 -0.1200
2.0 2 c=2 o_1 0.3583 -0.3583
2.0 2 c=2 op 0.3583 -0.3583
2.0 2 c=2 p -0.0380 0.0380
2.0 2 c=2 s -0.0120 0.0120
2.0 2 c=2 s' 0.0732 -0.0732
2.0 2 c=2 si -0.2270 0.2270
2.0 2 c=2 sp 0.0732 -0.0732
2.0 2 c_0 c_0 0.0000 0.0000
2.0 2 c_0 c_1 0.0000 0.0000
2.0 3 c_0 cl 0.1020 -0.1020
2.0 2 c_0 cp 0.0000 0.0000
2.0 2 c_0 ct -0.0927 0.0927
2.0 3 c_0 f 0.1300 -0.1300
1.0 1 c_0 h -0.0456 0.0456
2.0 2 c_0 i -0.1291 0.1291
1.0 1 c_0 n 0.0000 0.0000
2.0 2 c_0 n+ 0.1331 0.1169
2.0 2 c_0 n= 0.0362 -0.0362
2.0 2 c_0 n=1 0.0362 -0.0362
2.0 2 c_0 n=2 0.0362 -0.0362
2.0 2 c_0 nh -0.1422 0.1422
2.0 2 c_0 nn 0.0362 -0.0362
2.0 2 c_0 np 0.0362 -0.0362
2.0 2 c_0 nt 0.1641 -0.1641
1.0 1 c_0 o 0.0030 -0.0030
1.0 1 c_0 o_1 0.3964 -0.3964
1.0 1 c_0 op 0.0283 -0.0283
2.0 2 c_0 p -0.2396 0.2396
2.0 2 c_0 s -0.0140 0.0140
2.0 3 c_0 s' 0.0000 0.0000
2.0 2 c_0 si -0.4405 0.4405
1.0 1 c_0 sp -0.0130 0.0130
2.0 2 c_1 c_1 0.0000 0.0000
2.0 3 c_1 cl 0.1020 -0.1020
2.1 6 c_1 cp 0.0180 -0.0180
2.0 2 c_1 cp 0.0000 0.0000
2.0 2 c_1 ct -0.0927 0.0927
2.0 3 c_1 f 0.1300 -0.1300
1.0 1 c_1 h -0.0456 0.0456
2.0 2 c_1 i -0.1291 0.1291
1.0 1 c_1 n 0.0000 0.0000
2.0 2 c_1 n+ 0.1331 0.1169
2.0 2 c_1 n= 0.0362 -0.0362
2.0 2 c_1 n=1 0.0362 -0.0362
2.0 2 c_1 n=2 0.0362 -0.0362
2.1 7 c_1 n_2 0.1110 -0.1110
2.0 2 c_1 nh -0.1422 0.1422
2.0 2 c_1 nn 0.0362 -0.0362
2.0 2 c_1 np 0.0362 -0.0362
2.0 2 c_1 nt 0.1641 -0.1641
1.0 1 c_1 o 0.0030 -0.0030
2.1 6 c_1 o_1 0.5310 -0.5310
2.1 6 c_1 o_2 0.1710 -0.1710
1.0 1 c_1 op 0.0283 -0.0283
2.0 2 c_1 p -0.2396 0.2396
2.0 2 c_1 s -0.0140 0.0140
2.0 3 c_1 s' 0.0000 0.0000
2.0 2 c_1 si -0.4405 0.4405
1.0 1 c_1 sp -0.0130 0.0130
2.1 7 c_2 n_2 0.1110 -0.1110
2.1 7 c_2 o_1 0.5850 -0.5850
2.1 7 c_2 o_2 0.1890 -0.1890
2.0 2 cl cl 0.0000 0.0000
2.0 3 cl cp -0.1020 0.1020
2.0 2 cl ct -0.0319 0.0319
2.0 2 cl f 0.1589 -0.1589
2.0 2 cl h -0.2404 0.2404
2.0 2 cl i -0.0623 0.0623
2.0 2 cl n 0.0897 -0.0897
2.0 2 cl n+ 0.1858 0.0642
2.0 2 cl n= 0.0897 -0.0897
2.0 2 cl n=1 0.0897 -0.0897
2.0 2 cl n=2 0.0897 -0.0897
2.0 2 cl na 0.0117 -0.0117
2.0 2 cl nh -0.0854 0.0854
2.0 2 cl nn 0.0897 -0.0897
2.0 2 cl np 0.0897 -0.0897
2.0 2 cl o 0.0367 -0.0367
2.0 2 cl op 0.2585 -0.2585
2.0 2 cl p -0.2544 0.2544
3.1 12 cl p= -0.1200 0.1200
2.0 2 cl s -0.0898 0.0898
2.0 2 cl s' -0.0457 0.0457
2.0 2 cl si -0.3598 0.3598
2.0 2 cl sp -0.0457 0.0457
1.0 1 cp cp 0.0000 0.0000
2.0 2 cp ct 0.0852 -0.0852
2.0 3 cp f 0.1300 -0.1300
1.0 1 cp h -0.1268 0.1268
2.0 2 cp i 0.0642 -0.0642
1.0 1 cp n 0.0000 0.0000
2.0 2 cp n+ 0.2989 -0.0489
2.0 2 cp n= 0.1993 -0.1993
2.0 2 cp n=1 0.1993 -0.1993
2.0 2 cp n=2 0.1993 -0.1993
2.1 7 cp n_2 0.2370 -0.2370
1.0 1 cp na 0.0000 0.0000
1.0 1 cp nh -0.0500 0.0500
1.0 1 cp nn 0.0827 -0.0827
1.0 1 cp np 0.2405 -0.2405
1.0 1 cp o 0.0265 -0.0265
2.0 2 cp o_1 0.3964 -0.3964
2.1 6 cp o_2 0.2790 -0.2790
1.0 1 cp op 0.0283 -0.0283
2.0 4 cp oz 0.1700 -0.1700
1.0 2 cp p -0.0380 0.0380
3.1 12 cp p= -0.0600 0.0600
2.0 2 cp s -0.0120 0.0120
2.0 2 cp s' 0.0732 -0.0732
2.2 9 cp si -0.1170 0.1170
2.0 2 cp si -0.2270 0.2270
1.0 4 cp sio -0.1500 0.1500
1.0 1 cp sp -0.0130 0.0130
1.0 1 cr n= 0.4000 -0.4000
1.0 1 cr n=1 0.4000 -0.4000
1.0 1 cr n=2 0.4000 -0.4000
2.0 2 cr nr 0.0000 -0.0000
1.0 1 ct ct 0.0000 0.0000
2.0 2 ct f 0.1873 -0.1873
2.0 2 ct h -0.2052 0.2052
2.0 2 ct i -0.0281 0.0281
2.0 2 ct n 0.1204 -0.1204
2.0 2 ct n+ 0.0992 0.1508
2.0 2 ct n= 0.1204 -0.1204
2.0 2 ct n=1 0.1204 -0.1204
2.0 2 ct n=2 0.1204 -0.1204
2.0 2 ct na -0.0636 0.0636
2.0 2 ct nh -0.0568 0.0568
2.0 2 ct nn 0.0920 -0.0920
2.0 2 ct np 0.1204 -0.1204
2.0 2 ct nt 0.1204 -0.1204
2.0 2 ct o 0.0675 -0.0675
2.0 2 ct p -0.1335 0.1335
2.0 2 ct s -0.0522 0.0522
2.0 2 ct si -0.3266 0.3266
2.0 4 cz oo 0.5000 -0.5000
2.0 4 cz oz 0.1000 -0.1000
2.0 2 f f 0.0000 0.0000
2.0 2 f h -0.3823 0.3823
1.0 4 f h* -0.4089 0.4089
2.0 2 f i -0.2234 0.2234
2.0 2 f n -0.0731 0.0731
2.0 2 f n+ 0.0062 0.2438
2.0 2 f n= -0.0731 0.0731
2.0 2 f n=1 -0.0731 0.0731
2.0 2 f n=2 -0.0731 0.0731
2.0 2 f na -0.1415 0.1415
2.0 2 f nh -0.2220 0.2220
2.0 2 f nn -0.0731 0.0731
2.0 2 f np -0.0731 0.0731
2.0 2 f o -0.1077 0.1077
2.0 2 f op 0.0888 -0.0888
2.0 2 f p -0.3869 0.3869
3.1 12 f p= -0.1800 0.1800
2.0 2 f s -0.2380 0.2380
2.0 2 f s' -0.2011 0.2011
2.0 2 f si -0.4789 0.4789
2.0 2 f sp -0.2011 0.2011
2.0 2 h h 0.0000 0.0000
2.0 2 h i 0.1923 -0.1923
2.0 2 h op 0.4943 -0.4943
2.0 2 h p -0.0356 0.0356
3.1 12 h p= -0.0500 0.0500
2.0 2 h s 0.1392 -0.1392
2.0 2 h s' 0.1932 -0.1932
2.2 9 h si -0.1260 0.1260
2.0 2 h si -0.1537 0.1537
1.0 4 h sio -0.1300 0.1300
2.0 2 h sp 0.1932 -0.1932
1.0 1 h* n 0.4395 -0.4395
2.0 2 h* n= 0.3278 -0.3278
2.0 2 h* n=1 0.3278 -0.3278
2.0 2 h* n=2 0.3278 -0.3278
1.0 1 h* na 0.2487 -0.2487
1.0 1 h* nh 0.3925 -0.3925
1.0 1 h* nn 0.2487 -0.2487
2.0 2 h* np 0.3278 -0.3278
1.0 1 h* nr 0.4068 -0.4068
2.0 2 h* nt 0.3278 -0.3278
1.0 1 h* o 0.4241 -0.4241
1.0 1 h* o* 0.3991 -0.3991
1.0 4 h* osi 0.3400 -0.3400
1.0 1 h+ n+ 0.2800 -0.0300
3.0 10 hb ob 0.0839 -0.0839
1.0 1 hi nh 0.3925 0.1075
2.1 7 hn2 n_2 0.3780 -0.3780
2.1 6 ho2 o_2 0.4230 -0.4230
2.0 4 ho2 oz 0.4500 -0.4500
3.0 10 hoa oah 0.0575 -0.0575
3.0 10 hos osh 0.0641 -0.0641
2.2 9 hsi si -0.1260 0.1260
2.0 2 i i 0.0000 0.0000
2.0 2 i n 0.1554 -0.1554
2.0 2 i n+ 0.2615 -0.0115
2.0 2 i n= 0.1554 -0.1554
2.0 2 i n=1 0.1554 -0.1554
2.0 2 i n=2 0.1554 -0.1554
2.0 2 i na 0.0714 -0.0714
2.0 2 i nh -0.0356 0.0358
2.0 2 i nn 0.1554 -0.1554
2.0 2 i np 0.1554 -0.1554
2.0 2 i o 0.0924 -0.0924
2.0 2 i op 0.3297 -0.3297
2.0 2 i p -0.2110 0.2110
2.0 2 i s -0.0345 0.0345
2.0 2 i s' 0.0140 -0.0140
2.0 2 i si -0.3263 0.3263
2.0 2 i sp 0.0140 -0.0140
2.0 2 n n 0.0000 0.0000
2.0 2 n n+ 0.0883 0.1617
2.0 2 n n= 0.0000 0.0000
2.0 2 n n=1 0.0000 0.0000
2.0 2 n n=2 0.0000 0.0000
2.0 2 n na -0.0742 0.0742
2.0 2 n nh -0.1637 0.1637
2.0 2 n nn 0.0000 0.0000
2.0 2 n np 0.0000 0.0000
2.0 2 n o -0.0427 0.0427
2.0 2 n o_1 0.1684 -0.1684
2.0 2 n op 0.1684 -0.1684
2.0 2 n p -0.3359 0.3359
3.1 12 n p= -0.1200 0.1200
2.0 2 n s -0.1753 0.1753
2.0 2 n s' -0.1346 0.1346
2.0 2 n si -0.4368 0.4368
2.0 2 n sp -0.1346 0.1346
2.0 2 n+ n+ 0.0000 0.0000
2.0 2 n+ n= 0.1617 0.0883
2.0 2 n+ n=1 0.1617 0.0883
2.0 2 n+ n=2 0.1617 0.0883
2.0 2 n+ na 0.0850 0.1650
2.0 2 n+ nh -0.0044 0.2544
2.0 2 n+ nn 0.1617 0.0883
2.0 2 n+ np 0.1617 0.0883
2.0 2 n+ o 0.1250 0.1250
2.0 2 n+ o_1 0.3418 -0.0918
2.0 2 n+ op 0.3418 -0.0918
2.0 2 n+ p -0.1994 0.4494
2.0 2 n+ s -0.0255 0.2755
2.0 2 n+ s' 0.0159 0.2341
2.0 2 n+ si -0.3083 0.5583
2.0 2 n+ sp 0.0159 0.2341
2.0 2 n= n= 0.0000 0.0000
2.0 2 n= n=1 0.0000 0.0000
2.0 2 n= n=2 0.0000 0.0000
2.0 2 n= na -0.0742 0.0742
2.0 2 n= nh -0.1637 0.1637
2.0 2 n= nn 0.0000 0.0000
2.0 2 n= np 0.0000 0.0000
2.0 2 n= o -0.0427 0.0427
2.0 2 n= o_1 0.1684 -0.1684
2.0 2 n= op 0.1684 -0.1684
2.0 2 n= p -0.3359 0.3359
3.1 12 n= p= -0.3500 0.3500
2.0 2 n= s -0.1753 0.1753
2.0 2 n= s' -0.1346 0.1346
2.0 2 n= si -0.4368 0.4368
2.0 2 n= sp -0.1346 0.1346
2.0 2 n=1 n=1 0.0000 0.0000
2.0 2 n=1 n=2 0.0000 0.0000
2.0 2 n=1 na -0.0742 0.0742
2.0 2 n=1 nh -0.1637 0.1637
2.0 2 n=1 nn 0.0000 0.0000
2.0 2 n=1 np 0.0000 0.0000
2.0 2 n=1 o -0.0427 0.0427
2.0 2 n=1 o_1 0.1684 -0.1684
2.0 2 n=1 op 0.1684 -0.1684
2.0 2 n=1 p -0.3359 0.3359
2.0 2 n=1 s -0.1753 0.1753
2.0 2 n=1 s' -0.1346 0.1346
2.0 2 n=1 si -0.4368 0.4368
2.0 2 n=1 sp -0.1346 0.1346
2.0 2 n=2 n=2 0.0000 0.0000
2.0 2 n=2 na -0.0742 0.0742
2.0 2 n=2 nh -0.1637 0.1637
2.0 2 n=2 nn 0.0000 0.0000
2.0 2 n=2 np 0.0000 0.0000
2.0 2 n=2 o -0.0427 0.0427
2.0 2 n=2 o= 0.1684 -0.1684
2.0 2 n=2 o_1 0.1684 -0.1684
2.0 2 n=2 op 0.1684 -0.1684
2.0 2 n=2 p -0.3359 0.3359
2.0 2 n=2 s -0.1753 0.1753
2.0 2 n=2 s' -0.1346 0.1346
2.0 2 n=2 si -0.4368 0.4368
2.0 2 n=2 sp -0.1346 0.1346
2.0 2 na na 0.0000 0.0000
2.0 2 na nh -0.0919 0.0919
2.0 2 na nn 0.0371 -0.0371
2.0 2 na np 0.0742 -0.0742
2.0 2 na o 0.0254 -0.0254
2.0 2 na o_1 0.2369 -0.2369
2.0 2 na op 0.2369 -0.2369
2.0 2 na p -0.2518 0.2518
2.0 2 na s -0.0966 0.0966
2.0 2 na s' -0.0551 0.0551
2.0 2 na si -0.3501 0.3501
2.0 2 na sp -0.0551 0.0551
2.0 2 nh nh 0.0000 0.0000
2.0 2 nh nn 0.1637 -0.1637
1.0 1 nh np -0.2823 0.2823
2.0 2 nh o -0.1090 -0.1090
2.0 2 nh o_1 0.3148 -0.3148
2.0 2 nh op 0.3148 -0.3148
2.0 2 nh p -0.1375 0.1375
2.0 2 nh s 0.0046 -0.0046
2.0 2 nh s' 0.0454 -0.0454
2.0 2 nh si -0.2278 0.2278
2.0 2 nh sp 0.0454 -0.0454
2.0 2 nn nn 0.0000 0.0000
2.0 2 nn np 0.0000 0.0000
2.0 2 nn o -0.0427 0.0427
2.0 2 nn o_1 0.1684 -0.1684
2.0 2 nn op 0.1684 -0.1684
2.0 2 nn p -0.3359 0.3359
2.0 2 nn s -0.1753 0.1753
2.0 2 nn s' -0.1346 0.1346
2.0 2 nn si -0.4368 0.4368
2.0 2 nn sp -0.1346 0.1346
1.0 1 np np 0.0000 0.0000
2.0 2 np o -0.0427 0.0427
2.0 2 np o_1 0.1684 -0.1684
2.0 2 np op 0.1684 -0.1684
2.0 2 np p -0.3359 0.3359
2.0 2 np s -0.1753 0.1753
2.0 2 np s' -0.1346 0.1346
2.0 2 np si -0.4368 0.4368
2.0 2 np sp -0.1346 0.1346
2.1 8 nt nt 0.0000 0.0000
2.1 8 nz nz 0.0000 0.0000
2.0 2 o o 0.0000 0.0000
2.0 2 o op 0.1962 -0.1962
2.0 2 o p -0.2548 0.2548
3.1 12 o p= -0.1400 0.1400
2.0 2 o s -0.1143 0.1143
2.0 2 o s' -0.0766 0.0766
2.0 2 o si -0.3425 0.3425
2.0 2 o sp -0.0766 0.0766
2.0 3 o- p -0.8500 0.3500
2.1 8 o- s' -0.1143 0.1143
2.1 8 o= o= 0.0000 0.0000
2.1 8 o= s' -0.1143 0.1143
2.0 2 o_1 o_1 0.0000 0.0000
2.0 2 o_1 op 0.0000 0.0000
2.0 2 o_1 p -0.4933 0.4933
2.0 2 o_1 s -0.3386 0.3386
2.0 2 o_1 s' -0.3024 0.3024
2.0 2 o_1 si -0.5883 0.5883
2.0 2 o_1 sp -0.3024 0.3024
3.0 10 oas sz -0.1265 0.1265
3.0 10 ob sz -0.1392 0.1392
2.0 2 op op 0.0000 0.0000
2.0 2 op p -0.4933 0.4933
2.0 2 op s -0.3386 0.3386
2.0 2 op s' -0.3024 0.3024
2.0 2 op si -0.5883 0.5883
2.0 2 op sp -0.3024 0.3024
3.0 10 osh sz -0.1303 0.1303
1.0 4 osi sio -0.2200 0.2200
3.0 10 oss sz -0.1309 0.1309
2.0 2 p p 0.0000 0.0000
2.0 2 p s 0.1600 -0.1600
2.0 2 p s' 0.2106 -0.2106
2.0 2 p s- 0.1824 -0.6824
2.0 2 p si -0.1069 0.1069
2.0 2 p sp 0.2106 -0.2106
2.0 2 s s 0.0000 0.0000
2.0 2 s s' 0.0455 -0.0455
2.0 2 s si -0.2634 0.2634
2.0 2 s sp 0.0455 -0.0455
2.0 2 s' s' 0.0000 0.0000
2.0 2 s' si -0.3172 0.3172
2.0 2 s' sp 0.0000 0.0000
2.2 9 si si 0.0000 0.0000
2.0 2 si si 0.0000 0.0000
2.0 2 si sp 0.3172 -0.3172
2.0 2 sp sp 0.0000 0.0000
#quadratic_bond cff91_auto
> E = K2 * (R - R0)^2
!Ver Ref I J R0 K2
!--- --- ----- ----- ------- --------
2.0 2 br_ br_ 2.2900 175.6329
2.0 2 br_ c'_ 1.8750 228.2808
2.0 2 br_ c3m_ 1.9200 223.6000
2.0 2 br_ c4m_ 1.9200 223.6000
2.0 2 br_ c=_ 1.8800 253.7008
2.0 3 br_ c=_1 1.8800 253.7008
2.0 3 br_ c=_2 1.8800 253.7008
2.0 3 br_ c=_3 1.8800 253.7008
2.0 2 br_ c_ 1.9200 223.6000
2.0 2 br_ cl_ 2.1320 209.1876
2.0 2 br_ cp_ 1.9200 223.6000
2.0 2 br_ ct_ 1.8250 268.8528
2.0 2 br_ f_ 1.7950 193.5000
2.0 2 br_ h_ 1.5080 314.1728
2.0 2 br_ i_ 2.4660 165.6156
2.0 2 br_ n+_ 1.8370 196.5940
2.0 2 br_ n3m_ 1.8370 203.8340
2.0 2 br_ n4m_ 1.8370 203.8340
2.0 2 br_ n=_ 1.8100 259.1980
2.0 3 br_ n=_1 1.8100 259.1980
2.0 3 br_ n=_2 1.8100 259.1980
2.0 3 br_ n=_3 1.8100 259.1980
2.0 2 br_ n_ 1.8100 206.3980
2.0 2 br_ na_ 1.8370 203.8340
2.0 2 br_ np_ 1.8100 259.1980
2.0 2 br_ o'_ 1.7550 233.2954
2.0 2 br_ o_ 1.7980 284.7988
2.0 2 br_ op_ 1.7550 260.8954
2.0 2 br_ p_ 2.1800 183.1472
2.0 2 br_ s'_ 2.1450 187.6017
2.0 2 br_ s3e_ 2.1750 187.8836
2.0 2 br_ s4e_ 2.1750 187.8836
2.0 2 br_ s_ 2.1750 187.8836
2.0 2 br_ si_ 2.2350 180.2320
2.0 2 br_ sp_ 2.1450 172.8017
2.0 2 c'_ c'_ 1.5000 266.4000
2.0 2 c'_ c3m_ 1.5200 283.0924
2.0 2 c'_ c4m_ 1.5200 283.0924
2.0 2 c'_ c=_ 1.5000 322.8000
2.0 3 c'_ c=_1 1.5000 322.8000
2.0 3 c'_ c=_2 1.5000 322.8000
2.0 3 c'_ c=_3 1.5000 322.8000
2.0 2 c'_ c_ 1.5200 283.0924
2.0 2 c'_ cl_ 1.7270 249.8588
2.0 2 c'_ cp_ 1.5000 284.3316
2.0 2 c'_ ct_ 1.4200 311.1492
2.0 2 c'_ f_ 1.3900 217.7092
2.0 2 c'_ h_ 1.1050 340.6175
2.0 2 c'_ i_ 2.0610 208.6024
2.0 2 c'_ n3m_ 1.4460 272.0000
2.0 2 c'_ n4m_ 1.4000 332.0000
2.0 2 c'_ n=_ 1.4050 296.2996
2.0 3 c'_ n=_1 1.4050 296.2996
2.0 3 c'_ n=_2 1.4050 296.2996
2.0 3 c'_ n=_3 1.4050 296.2996
2.0 2 c'_ n_ 1.3600 388.0000
2.0 2 c'_ np_ 1.4050 296.2996
2.0 2 c'_ o'_ 1.2200 615.3220
2.0 2 c'_ o-_ 1.2500 572.8860
2.0 2 c'_ o_ 1.3400 400.0000
2.0 2 c'_ op_ 1.3500 294.1008
2.0 2 c'_ p_ 1.7200 241.3820
2.0 2 c'_ s'_ 1.6110 510.2775
2.0 2 c'_ s-_ 1.6800 280.3060
2.0 2 c'_ s3e_ 1.7700 175.0035
2.0 2 c'_ s4e_ 1.7700 175.0035
2.0 2 c'_ s_ 1.7700 175.0035
2.0 2 c'_ si_ 1.8300 239.3552
2.0 2 c'_ sp_ 1.7400 215.3532
2.0 2 c3m_ c3m_ 1.5100 322.7158
2.0 2 c3m_ c4m_ 1.5260 322.7158
2.0 2 c3m_ c=_ 1.5000 322.8000
2.0 3 c3m_ c=_1 1.5000 322.8000
2.0 3 c3m_ c=_2 1.5000 322.8000
2.0 3 c3m_ c=_3 1.5000 322.8000
2.0 2 c3m_ c_ 1.5260 322.7158
2.0 2 c3m_ cl_ 1.7610 314.0000
2.0 2 c3m_ cp_ 1.5100 283.0924
2.0 2 c3m_ ct_ 1.4000 340.0000
2.0 2 c3m_ f_ 1.3630 496.0000
2.0 2 c3m_ h_ 1.1050 340.6175
2.0 2 c3m_ i_ 2.1200 200.0000
2.0 2 c3m_ n+_ 1.4620 270.8836
2.0 2 c3m_ n3m_ 1.4850 356.5988
2.0 2 c3m_ n4m_ 1.4700 356.5988
2.0 2 c3m_ n=_ 1.4750 336.8000
2.0 3 c3m_ n=_1 1.4750 336.8000
2.0 3 c3m_ n=_2 1.4750 336.8000
2.0 3 c3m_ n=_3 1.4750 336.8000
2.0 2 c3m_ n_ 1.4600 377.5752
2.0 2 c3m_ na_ 1.4700 356.5988
2.0 2 c3m_ np_ 1.4750 336.8000
2.0 2 c3m_ o'_ 1.3800 318.9484
2.0 2 c3m_ o3e_ 1.4340 273.2000
2.0 2 c3m_ o4e_ 1.4250 273.2000
2.0 2 c3m_ o_ 1.4250 273.2000
2.0 2 c3m_ op_ 1.3800 346.5484
2.0 2 c3m_ p_ 1.7500 249.1344
2.0 2 c3m_ s'_ 1.7700 257.3324
2.0 2 c3m_ s3e_ 1.8000 228.0000
2.0 2 c3m_ s4e_ 1.8000 228.0000
2.0 2 c3m_ s_ 1.8000 228.0000
2.0 2 c3m_ si_ 1.8090 238.0000
2.0 2 c3m_ sp_ 1.7700 242.5324
2.0 2 c4m_ c4m_ 1.5520 322.7158
2.0 2 c4m_ c=_ 1.5000 322.8000
2.0 3 c4m_ c=_1 1.5000 322.8000
2.0 3 c4m_ c=_2 1.5000 322.8000
2.0 3 c4m_ c=_3 1.5000 322.8000
2.0 2 c4m_ c_ 1.5260 322.7158
2.0 2 c4m_ cl_ 1.7610 314.0000
2.0 2 c4m_ cp_ 1.5100 283.0924
2.0 2 c4m_ ct_ 1.4000 340.0000
2.0 2 c4m_ f_ 1.3630 496.0000
2.0 2 c4m_ h_ 1.1050 340.6175
2.0 2 c4m_ i_ 2.1200 200.0000
2.0 2 c4m_ n+_ 1.4620 270.8836
2.0 2 c4m_ n3m_ 1.4700 356.5988
2.0 2 c4m_ n4m_ 1.4670 356.5988
2.0 2 c4m_ n=_ 1.4750 336.8000
2.0 3 c4m_ n=_1 1.4750 336.8000
2.0 3 c4m_ n=_2 1.4750 336.8000
2.0 3 c4m_ n=_3 1.4750 336.8000
2.0 2 c4m_ n_ 1.4600 377.5752
2.0 2 c4m_ na_ 1.4700 356.5988
2.0 2 c4m_ np_ 1.4750 336.8000
2.0 2 c4m_ o'_ 1.3800 318.9484
2.0 2 c4m_ o3e_ 1.4250 273.2000
2.0 2 c4m_ o4e_ 1.4462 273.2000
2.0 2 c4m_ o_ 1.4250 273.2000
2.0 2 c4m_ op_ 1.3800 346.5484
2.0 2 c4m_ p_ 1.7500 249.1344
2.0 2 c4m_ s'_ 1.7700 257.3324
2.0 2 c4m_ s3e_ 1.8000 228.0000
2.0 2 c4m_ s4e_ 1.8470 228.0000
2.0 2 c4m_ s_ 1.8000 228.0000
2.0 2 c4m_ si_ 1.8090 238.0000
2.0 2 c4m_ sp_ 1.7700 242.5324
2.0 2 c=_ c=_ 1.3300 655.2000
2.0 2 c=_ c_ 1.5000 322.8000
2.0 2 c=_ cl_ 1.7320 278.5132
2.0 2 c=_ cp_ 1.5000 322.8000
2.0 2 c=_ ct_ 1.4250 337.6424
2.0 2 c=_ f_ 1.3950 285.1320
2.0 2 c=_ h_ 1.0900 361.6000
2.0 2 c=_ i_ 2.0660 233.4432
2.0 2 c=_ n3m_ 1.4370 273.7168
2.0 2 c=_ n4m_ 1.4370 273.7168
2.0 2 c=_ n=_ 1.2600 560.0000
2.0 2 c=_ n_ 1.4100 279.0740
2.0 2 c=_ na_ 1.4370 273.7168
2.0 2 c=_ np_ 1.4100 331.8740
2.0 2 c=_ o'_ 1.3550 312.9116
2.0 2 c=_ o_ 1.3680 355.1988
2.0 2 c=_ op_ 1.3550 340.5116
2.0 2 c=_ p_ 1.7250 250.9988
2.0 2 c=_ s'_ 1.7450 255.7880
2.0 2 c=_ s3e_ 1.7750 254.9440
2.0 2 c=_ s4e_ 1.7750 254.9440
2.0 2 c=_ s_ 1.7750 254.9440
2.0 2 c=_ si_ 1.8350 241.0424
2.0 2 c=_ sp_ 1.7450 240.9880
2.0 3 c=_1 c=_1 1.4800 320.0000
2.0 3 c=_1 c=_2 1.4800 320.0000
2.0 3 c=_1 c=_3 1.3300 655.2000
2.0 3 c=_1 c_ 1.5000 322.8000
2.0 3 c=_1 cl_ 1.7320 278.5132
2.0 3 c=_1 cp_ 1.5000 322.8000
2.0 3 c=_1 ct_ 1.4250 337.6424
2.0 3 c=_1 f_ 1.3950 285.1320
2.0 3 c=_1 h_ 1.0900 361.6000
2.0 3 c=_1 i_ 2.0660 233.4432
2.0 3 c=_1 n3m_ 1.4370 273.7168
2.0 3 c=_1 n4m_ 1.4370 273.7168
2.0 3 c=_1 n=_1 1.4100 331.8740
2.0 3 c=_1 n=_2 1.4100 331.8740
2.0 3 c=_1 n=_3 1.2600 560.0000
2.0 3 c=_1 n_ 1.4100 279.0740
2.0 3 c=_1 na_ 1.4370 273.7168
2.0 3 c=_1 np_ 1.4100 331.8740
2.0 3 c=_1 o'_ 1.3550 312.9116
2.0 3 c=_1 o_ 1.3680 355.1988
2.0 3 c=_1 op_ 1.3550 340.5116
2.0 3 c=_1 p_ 1.7250 250.9988
2.0 3 c=_1 s'_ 1.7450 255.7880
2.0 3 c=_1 s3e_ 1.7750 254.9440
2.0 3 c=_1 s4e_ 1.7750 254.9440
2.0 3 c=_1 s_ 1.7750 254.9440
2.0 3 c=_1 si_ 1.8350 241.0424
2.0 3 c=_1 sp_ 1.7450 240.9880
2.0 3 c=_2 c=_2 1.4100 480.0000
2.0 3 c=_2 c=_3 1.4800 320.0000
2.0 3 c=_2 c_ 1.5000 322.8000
2.0 3 c=_2 cl_ 1.7320 278.5132
2.0 3 c=_2 cp_ 1.5000 322.8000
2.0 3 c=_2 ct_ 1.4250 337.6424
2.0 3 c=_2 f_ 1.3950 285.1320
2.0 3 c=_2 h_ 1.0900 361.6000
2.0 3 c=_2 i_ 2.0660 233.4432
2.0 3 c=_2 n3m_ 1.4370 273.7168
2.0 3 c=_2 n4m_ 1.4370 273.7168
2.0 3 c=_2 n=_1 1.4100 331.8740
2.0 3 c=_2 n=_2 1.3430 493.5268
2.0 3 c=_2 n=_3 1.4100 331.8740
2.0 3 c=_2 n_ 1.4100 279.0740
2.0 3 c=_2 na_ 1.4370 273.7168
2.0 3 c=_2 np_ 1.4100 331.8740
2.0 3 c=_2 o'_ 1.3550 312.9116
2.0 3 c=_2 o_ 1.3680 355.1988
2.0 3 c=_2 op_ 1.3550 340.5116
2.0 3 c=_2 p_ 1.7250 250.9988
2.0 3 c=_2 s'_ 1.7450 255.7880
2.0 3 c=_2 s3e_ 1.7750 254.9440
2.0 3 c=_2 s4e_ 1.7750 254.9440
2.0 3 c=_2 s_ 1.7750 254.9440
2.0 3 c=_2 si_ 1.8350 241.0424
2.0 3 c=_2 sp_ 1.7450 240.9880
2.0 3 c=_3 c=_3 1.3300 655.2000
2.0 3 c=_3 c_ 1.5000 322.8000
2.0 3 c=_3 cl_ 1.7320 278.5132
2.0 3 c=_3 cp_ 1.5000 322.8000
2.0 3 c=_3 ct_ 1.4250 337.6424
2.0 3 c=_3 f_ 1.3950 285.1320
2.0 3 c=_3 h_ 1.0900 361.6000
2.0 3 c=_3 i_ 2.0660 233.4432
2.0 3 c=_3 n3m_ 1.4370 273.7168
2.0 3 c=_3 n4m_ 1.4370 273.7168
2.0 3 c=_3 n=_1 1.2600 560.0000
2.0 3 c=_3 n=_2 1.4100 331.8740
2.0 3 c=_3 n=_3 1.2600 560.0000
2.0 3 c=_3 n_ 1.4100 279.0740
2.0 3 c=_3 na_ 1.4370 273.7168
2.0 3 c=_3 np_ 1.4100 331.8740
2.0 3 c=_3 o'_ 1.3550 312.9116
2.0 3 c=_3 o_ 1.3680 355.1988
2.0 3 c=_3 op_ 1.3550 340.5116
2.0 3 c=_3 p_ 1.7250 250.9988
2.0 3 c=_3 s'_ 1.7450 255.7880
2.0 3 c=_3 s3e_ 1.7750 254.9440
2.0 3 c=_3 s4e_ 1.7750 254.9440
2.0 3 c=_3 s_ 1.7750 254.9440
2.0 3 c=_3 si_ 1.8350 241.0424
2.0 3 c=_3 sp_ 1.7450 240.9880
2.0 2 c_ c_ 1.5260 322.7158
2.0 2 c_ cl_ 1.7610 314.0000
2.0 2 c_ cp_ 1.5100 283.0924
2.0 2 c_ ct_ 1.4000 340.0000
2.0 2 c_ f_ 1.3630 496.0000
2.0 2 c_ h_ 1.1050 340.6175
2.0 2 c_ i_ 2.1200 200.0000
2.0 2 c_ n+_ 1.4620 270.8836
2.0 2 c_ n3m_ 1.4700 356.5988
2.0 2 c_ n4m_ 1.4700 356.5988
2.0 2 c_ n=_ 1.4750 336.8000
2.0 3 c_ n=_1 1.4750 336.8000
2.0 3 c_ n=_2 1.4750 336.8000
2.0 3 c_ n=_3 1.4750 336.8000
2.0 2 c_ n_ 1.4600 377.5752
2.0 2 c_ na_ 1.4700 356.5988
2.0 2 c_ np_ 1.4750 336.8000
2.0 2 c_ o'_ 1.3800 318.9484
2.0 2 c_ o_ 1.4250 273.2000
2.0 2 c_ op_ 1.3800 346.5484
2.0 2 c_ p_ 1.7500 249.1344
2.0 2 c_ s'_ 1.7700 257.3324
2.0 2 c_ s_ 1.8000 228.0000
2.0 2 c_ si_ 1.8090 238.0000
2.0 2 c_ sp_ 1.7700 242.5324
2.0 2 ci_ ci_ 1.3900 280.0000
2.0 2 ci_ h_ 1.0800 363.4164
2.0 2 ci_ ni_ 1.3800 320.0000
2.0 2 cl_ cl_ 1.9880 236.5339
2.0 2 cl_ cp_ 1.7610 314.0000
2.0 2 cl_ ct_ 1.6770 292.1952
2.0 2 cl_ f_ 1.6470 207.1180
2.0 2 cl_ h_ 1.3600 345.9024
2.0 2 cl_ i_ 2.3180 189.3396
2.0 2 cl_ n+_ 1.6890 217.7248
2.0 2 cl_ n3m_ 1.6890 226.4260
2.0 2 cl_ n4m_ 1.6890 226.4260
2.0 2 cl_ n=_ 1.6620 280.3604
2.0 3 cl_ n=_1 1.6620 280.3604
2.0 3 cl_ n=_2 1.6620 280.3604
2.0 3 cl_ n=_3 1.6620 280.3604
2.0 2 cl_ n_ 1.6620 227.5604
2.0 2 cl_ na_ 1.6890 226.4260
2.0 2 cl_ np_ 1.6620 280.3604
2.0 2 cl_ o'_ 1.6070 251.7939
2.0 2 cl_ o_ 1.6500 307.0632
2.0 2 cl_ op_ 1.6070 279.3939
2.0 2 cl_ p_ 2.0430 208.8228
2.0 2 cl_ s'_ 1.9970 211.1368
2.0 2 cl_ s3e_ 2.0270 212.0812
2.0 2 cl_ s4e_ 2.0270 212.0812
2.0 2 cl_ s_ 2.0270 212.0812
2.0 2 cl_ si_ 2.0870 207.9748
2.0 2 cl_ sp_ 1.9970 196.3368
2.0 2 cp_ cp_ 1.3900 480.0000
2.0 2 cp_ ct_ 1.4000 321.6716
2.0 2 cp_ f_ 1.3630 496.0000
2.0 2 cp_ h_ 1.0800 363.4164
2.0 2 cp_ i_ 2.0410 217.4512
2.0 2 cp_ n+_ 1.4120 251.3344
2.0 2 cp_ n3m_ 1.4200 280.0000
2.0 2 cp_ n4m_ 1.4200 280.0000
2.0 2 cp_ n=_ 1.3850 316.0380
2.0 3 cp_ n=_1 1.3850 316.0380
2.0 3 cp_ n=_2 1.3850 316.0380
2.0 3 cp_ n=_3 1.3850 316.0380
2.0 2 cp_ n_ 1.4200 280.0000
2.0 2 cp_ na_ 1.4120 257.7752
2.0 2 cp_ np_ 1.3500 440.0000
2.0 2 cp_ o'_ 1.3300 297.4852
2.0 2 cp_ o_ 1.3700 384.0000
2.0 2 cp_ op_ 1.3700 420.0000
2.0 2 cp_ p_ 1.7000 235.0428
2.0 2 cp_ s'_ 1.7200 239.8024
2.0 2 cp_ s3e 1.7300 228.0000
2.0 2 cp_ s4e 1.7300 228.0000
2.0 2 cp_ s_ 1.7300 228.0000
2.0 2 cp_ si_ 1.8100 225.1676
2.0 2 cp_ sp_ 1.7106 320.0000
2.0 2 cr_ n=_ 1.2600 560.0000
2.0 3 cr_ n=_1 1.2600 560.0000
2.0 3 cr_ n=_2 1.2600 560.0000
2.0 3 cr_ n=_3 1.2600 560.0000
2.0 2 cr_ n_ 1.3200 388.0000
2.0 2 ct_ ct_ 1.2040 800.0000
2.0 2 ct_ f_ 1.3400 278.3932
2.0 2 ct_ h_ 1.0530 316.9016
2.0 2 ct_ i_ 2.0110 248.9268
2.0 2 ct_ n+_ 1.3820 278.3768
2.0 2 ct_ n3m_ 1.3820 286.8096
2.0 2 ct_ n4m_ 1.3820 286.8096
2.0 2 ct_ n=_ 1.3550 342.2448
2.0 3 ct_ n=_1 1.3550 342.2448
2.0 3 ct_ n=_2 1.3550 342.2448
2.0 3 ct_ n=_3 1.3550 342.2448
2.0 2 ct_ n_ 1.3550 289.4448
2.0 2 ct_ na_ 1.3820 286.8096
2.0 2 ct_ nt_ 1.1580 880.0000
2.0 2 ct_ o'_ 1.3000 318.8680
2.0 2 ct_ o_ 1.3130 367.8164
2.0 2 ct_ op_ 1.3000 346.4680
2.0 2 ct_ p_ 1.6700 273.4668
2.0 2 ct_ s'_ 1.6900 270.8344
2.0 2 ct_ s3e_ 1.7200 271.4328
2.0 2 ct_ s4e_ 1.7200 271.4328
2.0 2 ct_ s_ 1.7200 271.4328
2.0 2 ct_ si_ 1.7800 267.2964
2.0 2 ct_ sp_ 1.6900 256.0344
2.0 2 d_ d_ 0.7416 398.2392
2.0 2 f_ f_ 1.4170 259.0683
2.0 2 f_ h_ 1.0230 520.7304
2.0 2 f_ i_ 1.9810 174.1664
2.0 2 f_ n+_ 1.3520 178.0372
2.0 2 f_ n3m_ 1.3520 200.9852
2.0 2 f_ n4m_ 1.3520 200.9852
2.0 2 f_ n=_ 1.3250 242.1856
2.0 3 f_ n=_1 1.3250 242.1856
2.0 3 f_ n=_2 1.3250 242.1856
2.0 3 f_ n=_3 1.3250 242.1856
2.0 2 f_ n_ 1.3250 189.3856
2.0 2 f_ na_ 1.3520 200.9852
2.0 2 f_ np_ 1.3250 242.1856
2.0 2 f_ o'_ 1.2700 204.0505
2.0 2 f_ o_ 1.4180 224.0000
2.0 2 f_ op_ 1.2700 231.6505
2.0 2 f_ p_ 1.5400 230.3664
2.0 2 f_ s'_ 1.6600 195.3021
2.0 2 f_ s3e_ 1.6900 204.8184
2.0 2 f_ s4e_ 1.6900 204.8184
2.0 2 f_ s_ 1.6900 204.8184
2.0 2 f_ si_ 1.5870 297.3400
2.0 2 f_ sp_ 1.6600 180.5021
2.0 2 h_ h_ 0.7461 398.7301
2.0 2 h_ i_ 1.6940 292.0432
2.0 2 h_ n+_ 1.0650 461.1848
2.0 2 h_ n3m_ 1.0260 457.4592
2.0 2 h_ n4m_ 1.0260 457.4592
2.0 2 h_ n=_ 1.0380 551.2061
2.0 3 h_ n=_1 1.0380 551.2061
2.0 3 h_ n=_2 1.0380 551.2061
2.0 3 h_ n=_3 1.0380 551.2061
2.0 2 h_ n_ 1.0260 483.4512
2.0 2 h_ na_ 1.0260 457.4592
2.0 2 h_ np_ 1.0260 483.4512
2.0 2 h_ o'_ 0.9830 458.4610
2.0 2 h_ o_ 0.9600 493.8480
2.0 2 h_ op_ 0.9830 486.0610
2.0 2 h_ p_ 1.4300 224.0000
2.0 2 h_ s'_ 1.3730 316.8138
2.0 2 h_ s3e_ 1.3300 274.1288
2.0 2 h_ s4e_ 1.3300 274.1288
2.0 2 h_ s_ 1.3300 274.1288
2.0 2 h_ si_ 1.4630 288.3168
2.0 2 h_ sp_ 1.3730 236.5449
2.0 2 i_ i_ 2.6620 123.2110
2.0 2 i_ n+_ 2.0230 177.2764
2.0 2 i_ n3m_ 2.0230 184.0104
2.0 2 i_ n4m_ 2.0230 184.0104
2.0 2 i_ n=_ 1.9960 239.4972
2.0 3 i_ n=_1 1.9960 239.4972
2.0 3 i_ n=_2 1.9960 239.4972
2.0 3 i_ n=_3 1.9960 239.4972
2.0 2 i_ n_ 1.9960 186.6972
2.0 2 i_ na_ 2.0230 184.0104
2.0 2 i_ np_ 1.9960 239.4972
2.0 2 i_ o'_ 1.9410 213.2317
2.0 2 i_ o_ 1.9840 264.9868
2.0 2 i_ op_ 1.9410 240.8317
2.0 2 i_ p_ 2.3110 162.7080
2.0 2 i_ s'_ 2.3310 167.6272
2.0 2 i_ s3e_ 2.3610 167.7624
2.0 2 i_ s4e_ 2.3610 167.7624
2.0 2 i_ s_ 2.3610 167.7624
2.0 2 i_ si_ 2.4210 158.9664
2.0 2 i_ sp_ 2.3310 152.8272
2.0 2 n+_ n+_ 1.3940 193.5604
2.0 2 n+_ n3m_ 1.3940 211.1592
2.0 2 n+_ n4m_ 1.3940 211.1592
2.0 2 n+_ n=_ 1.3670 263.4360
2.0 3 n+_ n=_1 1.3670 263.4360
2.0 3 n+_ n=_2 1.3670 263.4360
2.0 3 n+_ n=_3 1.3670 263.4360
2.0 2 n+_ n_ 1.3670 210.6360
2.0 2 n+_ na_ 1.3940 211.1592
2.0 2 n+_ np_ 1.3670 263.4360
2.0 2 n+_ o'_ 1.3120 234.1060
2.0 2 n+_ o_ 1.3250 291.0020
2.0 2 n+_ op_ 1.3120 261.7060
2.0 2 n+_ p_ 1.6820 209.1536
2.0 2 n+_ s'_ 1.7020 198.0952
2.0 2 n+_ s_ 1.7320 200.1168
2.0 2 n+_ si_ 1.7920 206.9412
2.0 2 n+_ sp_ 1.7020 183.2952
2.0 2 n3m_ n3m_ 1.3940 220.8000
2.0 2 n3m_ n4m_ 1.3940 220.8000
2.0 2 n3m_ n=_ 1.3670 274.4968
2.0 3 n3m_ n=_1 1.3670 274.4968
2.0 3 n3m_ n=_2 1.3670 274.4968
2.0 3 n3m_ n=_3 1.3670 274.4968
2.0 2 n3m_ n_ 1.3670 221.6968
2.0 2 n3m_ na_ 1.3940 220.8000
2.0 2 n3m_ np_ 1.3670 274.4968
2.0 2 n3m_ o'_ 1.3120 246.5760
2.0 2 n3m_ o_ 1.3250 301.3500
2.0 2 n3m_ op_ 1.3120 274.1760
2.0 2 n3m_ p_ 1.6820 210.5400
2.0 2 n3m_ s'_ 1.7020 205.7752
2.0 2 n3m_ s3e_ 1.7320 206.9404
2.0 2 n3m_ s4e_ 1.7320 206.9404
2.0 2 n3m_ s_ 1.7320 206.9404
2.0 2 n3m_ si_ 1.7920 204.4236
2.0 2 n3m_ sp_ 1.7020 190.9752
2.0 2 n4m_ n4m_ 1.3940 220.8000
2.0 2 n4m_ n=_ 1.3670 274.4968
2.0 3 n4m_ n=_1 1.3670 274.4968
2.0 3 n4m_ n=_2 1.3670 274.4968
2.0 3 n4m_ n=_3 1.3670 274.4968
2.0 2 n4m_ n_ 1.3670 221.6968
2.0 2 n4m_ na_ 1.3940 220.8000
2.0 2 n4m_ np_ 1.3670 274.4968
2.0 2 n4m_ o'_ 1.3120 246.5760
2.0 2 n4m_ o_ 1.3250 301.3500
2.0 2 n4m_ op_ 1.3120 274.1760
2.0 2 n4m_ p_ 1.6820 210.5400
2.0 2 n4m_ s'_ 1.7020 205.7752
2.0 2 n4m_ s3e_ 1.7320 206.9404
2.0 2 n4m_ s4e_ 1.7320 206.9404
2.0 2 n4m_ s_ 1.7320 206.9404
2.0 2 n4m_ si_ 1.7920 204.4236
2.0 2 n4m_ sp_ 1.7020 190.9752
2.0 2 n=_ n=_ 1.2100 651.2000
2.0 2 n=_ n_ 1.3400 272.8000
2.0 2 n=_ na_ 1.3670 274.4968
2.0 2 n=_ np_ 1.3400 325.6000
2.0 2 n=_ o'_ 1.1600 575.8720
2.0 2 n=_ o_ 1.2980 354.0632
2.0 2 n=_ op_ 1.2850 319.9080
2.0 2 n=_ p_ 1.6550 272.7524
2.0 2 n=_ s'_ 1.5900 489.2400
2.0 2 n=_ s3e_ 1.7050 263.4208
2.0 2 n=_ s4e_ 1.7050 263.4208
2.0 2 n=_ s_ 1.7050 263.4208
2.0 2 n=_ si_ 1.7650 269.6064
2.0 2 n=_ sp_ 1.6750 246.2844
2.0 3 n=_1 n=_1 1.3400 325.6000
2.0 3 n=_1 n=_2 1.3400 325.6000
2.0 3 n=_1 n=_3 1.2100 651.2000
2.0 3 n=_1 n_ 1.3400 272.8000
2.0 3 n=_1 na_ 1.3670 274.4968
2.0 3 n=_1 np_ 1.3400 325.6000
2.0 3 n=_1 o'_ 1.2850 292.3080
2.0 3 n=_1 o_ 1.2980 354.0632
2.0 3 n=_1 op_ 1.2850 319.9080
2.0 3 n=_1 p_ 1.6550 272.7524
2.0 3 n=_1 s'_ 1.6750 261.0844
2.0 3 n=_1 s3e_ 1.7050 263.4208
2.0 3 n=_1 s4e_ 1.7050 263.4208
2.0 3 n=_1 s_ 1.7050 263.4208
2.0 3 n=_1 si_ 1.7650 269.6064
2.0 3 n=_1 sp_ 1.6750 246.2844
2.0 3 n=_2 n=_2 1.2760 488.0000
2.0 2 n=_2 n=_3 1.3400 325.6000
2.0 3 n=_2 n_ 1.3400 272.8000
2.0 3 n=_2 na_ 1.3670 274.4968
2.0 3 n=_2 np_ 1.3400 325.6000
2.0 3 n=_2 o'_ 1.2225 434.0900
2.0 3 n=_2 o_ 1.2980 354.0632
2.0 3 n=_2 op_ 1.2850 319.9080
2.0 3 n=_2 p_ 1.6550 272.7524
2.0 3 n=_2 s'_ 1.6325 375.1624
2.0 3 n=_2 s3e_ 1.7050 263.4208
2.0 3 n=_2 s4e_ 1.7050 263.4208
2.0 3 n=_2 s_ 1.7050 263.4208
2.0 3 n=_2 si_ 1.7650 269.6064
2.0 3 n=_2 sp_ 1.6750 246.2844
2.0 3 n=_3 n=_3 1.2100 651.2000
2.0 3 n=_3 n_ 1.3400 272.8000
2.0 3 n=_3 na_ 1.3670 274.4968
2.0 3 n=_3 np_ 1.3400 325.6000
2.0 3 n=_3 o'_ 1.1600 575.8720
2.0 3 n=_3 o_ 1.2980 354.0632
2.0 3 n=_3 op_ 1.2850 319.9080
2.0 3 n=_3 p_ 1.6550 272.7524
2.0 3 n=_3 s'_ 1.5900 489.2400
2.0 3 n=_3 s3e_ 1.7050 263.4208
2.0 3 n=_3 s4e_ 1.7050 263.4208
2.0 2 n=_3 s_ 1.7050 263.4208
2.0 3 n=_3 si_ 1.7650 269.6064
2.0 2 n=_3 sp_ 1.6750 246.2844
2.0 2 n_ n_ 1.3400 220.0000
2.0 2 n_ na_ 1.3670 221.6968
2.0 2 n_ np_ 1.3400 272.8000
2.0 2 n_ o'_ 1.2850 239.5080
2.0 2 n_ o_ 1.2980 301.2632
2.0 2 n_ op_ 1.2850 267.1080
2.0 2 n_ p_ 1.6550 219.9524
2.0 2 n_ s'_ 1.6750 208.2844
2.0 2 n_ s3e_ 1.7050 210.6208
2.0 2 n_ s4e_ 1.7050 210.6208
2.0 2 n_ s_ 1.7050 210.6208
2.0 2 n_ si_ 1.7650 216.8064
2.0 2 n_ sp_ 1.6750 193.4844
2.0 2 na_ na_ 1.3940 220.8000
2.0 2 na_ np_ 1.3670 274.4968
2.0 2 na_ o'_ 1.3120 246.5760
2.0 2 na_ o_ 1.3250 301.3500
2.0 2 na_ op_ 1.3120 274.1760
2.0 2 na_ p_ 1.6820 210.5400
2.0 2 na_ s'_ 1.7020 205.7752
2.0 2 na_ s3e_ 1.7320 206.9404
2.0 2 na_ s4e_ 1.7320 206.9404
2.0 2 na_ s_ 1.7320 206.9404
2.0 2 na_ si_ 1.7920 204.4236
2.0 2 na_ sp_ 1.7020 190.9752
2.0 2 np_ np_ 1.3400 408.0000
2.0 2 np_ o'_ 1.2850 292.3080
2.0 2 np_ o_ 1.2980 354.0632
2.0 2 np_ op_ 1.2850 319.9080
2.0 2 np_ p_ 1.6550 272.7524
2.0 2 np_ s'_ 1.6750 261.0844
2.0 2 np_ s3e_ 1.7050 263.4208
2.0 2 np_ s4e_ 1.7050 263.4208
2.0 2 np_ s_ 1.7050 263.4208
2.0 2 np_ si_ 1.7650 269.6064
2.0 2 np_ sp_ 1.6750 246.2844
2.0 2 nt_ nt_ 1.0976 1632.4955
2.0 2 nz_ nz_ 1.0976 1632.4955
2.0 2 o'_ o'_ 1.1100 484.8000
2.0 2 o'_ o_ 1.2430 323.1720
2.0 2 o'_ op_ 1.2300 272.4000
2.0 2 o'_ p_ 1.4800 524.0000
2.0 2 o'_ s'_ 1.5400 421.5188
2.0 2 o'_ s3e_ 1.6500 239.5744
2.0 2 o'_ s4e_ 1.6500 239.5744
2.0 2 o'_ s_ 1.5900 360.4188
2.0 2 o'_ si_ 1.6500 454.7464
2.0 2 o'_ sp_ 1.5600 341.2736
2.0 2 o-_ p_ 1.4800 428.0000
2.0 2 o_ o_ 1.2080 833.6868
2.0 2 o_ op_ 1.2430 350.7720
2.0 2 o_ p_ 1.6100 245.2000
4.0 13 o p 1.6100 245.2000
2.0 2 o_ s'_ 1.6330 286.7584
2.0 2 o_ s3e_ 1.6930 288.0848
2.0 2 o_ s4e_ 1.6930 288.0848
2.0 2 o_ s_ 1.6930 288.0848
2.0 2 o_ si_ 1.6650 392.8000
2.0 2 o_ sp_ 1.6330 271.9584
2.0 2 op_ op_ 1.2300 300.0000
2.0 2 op_ p_ 1.6300 286.0904
2.0 2 op_ s'_ 1.6200 262.9744
2.0 2 op_ s3e_ 1.6800 266.7748
2.0 2 op_ s4e_ 1.6800 266.7748
2.0 2 op_ s_ 1.6800 266.7748
2.0 2 op_ si 1.5870 292.2400
2.0 2 op_ sp_ 1.6500 247.8440
2.0 2 p_ p_ 1.9700 176.0000
2.0 2 p_ s'_ 1.9700 255.2524
2.0 2 p_ s-_ 1.9800 210.9800
2.0 2 p_ s3e_ 2.0200 186.8792
2.0 2 p_ s4e_ 2.0200 186.8792
2.0 2 p_ s_ 2.0200 186.8792
2.0 2 p_ si_ 1.9170 168.2072
2.0 2 p_ sp_ 1.9900 175.1796
2.0 2 s'_ s'_ 1.9700 320.0000
2.0 2 s'_ s3e_ 2.0400 189.9260
2.0 2 s'_ s4e_ 2.0400 189.9260
2.0 2 s'_ s_ 2.0400 189.9260
2.0 2 s'_ si_ 2.0800 247.5744
2.0 2 s'_ sp_ 1.9900 240.0000
2.0 2 s3e_ s3e_ 2.0000 180.0000
2.0 2 s3e_ s4e_ 2.0000 180.0000
2.0 2 s3e_ s_ 2.1000 160.0000
2.0 2 s3e_ si_ 2.1300 177.2928
2.0 2 s3e_ sp_ 2.0400 175.1260
2.0 2 s4e_ s4e_ 2.0000 180.0000
2.0 2 s4e_ s_ 2.1000 160.0000
2.0 2 s4e_ si_ 2.1300 177.2928
2.0 2 s4e_ sp_ 2.0400 175.1260
2.0 2 s_ s_ 2.0547 180.0000
2.0 2 s_ si_ 2.1300 177.2928
2.0 2 s_ sp_ 2.0400 175.1260
2.0 2 si_ si_ 2.1900 144.0000
2.0 2 si_ sp_ 2.1000 167.4260
2.0 2 sp_ sp_ 2.0100 160.0000
#quartic_bond cff91
> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
!Ver Ref I J R0 K2 K3 K4
!--- --- ----- ----- ------- -------- -------- --------
3.0 10 az oah 1.6987 330.3950 -600.3590 662.1600
3.0 10 az oas 1.6614 378.8170 -590.1830 419.2000
3.0 10 az ob 2.2643 131.8700 462.6760 650.2020
2.1 8 br c 1.9390 151.1370 0.0000 0.0000
2.1 8 c c 1.5300 299.6700 -501.7700 679.8100
1.0 1 c c 1.5300 299.6700 -501.7700 679.8100
1.0 1 c c- 1.5483 253.0800 -449.0300 457.3200
1.0 1 c c= 1.5060 312.3517 -582.1861 339.8971
1.0 1 c c=1 1.5060 312.3517 -582.1861 339.8971
1.0 1 c c=2 1.5060 312.3517 -582.1861 339.8971
2.1 8 c c_0 1.5140 312.3719 -465.8290 473.8300
1.0 1 c c_1 1.5202 253.7067 -423.0370 396.9000
2.1 8 c cl 1.7900 194.3190 0.0000 0.0000
1.0 1 c cp 1.5010 321.9021 -521.8208 572.1628
2.1 8 c f 1.3900 403.0320 0.0000 0.0000
2.1 8 c h 1.1010 345.0000 -691.8900 844.6000
1.0 1 c h 1.1010 341.0000 -691.8900 844.6000
1.0 1 c n 1.4520 327.1657 -547.8990 526.5000
1.0 1 c n+ 1.5185 293.1700 -603.7882 629.6900
1.1 1 c n= 1.4750 336.0000 0.0000 0.0000
1.1 1 c n=1 1.4750 336.0000 0.0000 0.0000
1.1 1 c n=2 1.4750 336.0000 0.0000 0.0000
2.1 7 c n_2 1.4632 319.1593 -586.3243 961.4143
1.0 1 c na 1.4570 365.8052 -699.6368 998.4842
1.0 1 c nr 1.4695 340.2400 -589.4800 854.5300
1.0 1 c o 1.4200 400.3954 -835.1951 1313.0142
2.2 7 c o_2 1.4300 326.7273 -608.5306 689.0333
2.1 6 c o_2 1.4457 326.7273 -608.5306 689.0333
2.0 5 c oz 1.4457 326.7273 -608.5306 689.0333
1.0 1 c s 1.8230 225.2768 -327.7057 488.9722
2.2 9 c si 1.8995 189.6536 -279.4210 307.5135
1.0 4 c sio 1.9073 157.0049 -237.7023 356.0328
1.0 1 c+ nr 1.3834 380.4600 -814.4300 1153.3000
1.0 1 c- h 1.1331 241.0600 -574.7800 853.7500
1.0 1 c- o- 1.2339 711.3500 -1543.9000 1858.6000
1.0 1 c= c= 1.3521 545.2663 -1005.6330 1225.7415
3.1 12 c= c=1 1.3400 543.9900 -1238.2025 1644.0282
1.0 1 c= c=1 1.3521 545.2663 -1005.6330 1225.7415
1.0 1 c= c=2 1.3521 545.2663 -1005.6330 1225.7415
3.1 12 c= c_1 1.4600 270.1200 -433.2519 405.3601
1.0 1 c= h 1.0883 365.7679 -725.5404 781.6621
3.1 12 c= n_2 1.3600 380.8100 -725.2168 805.6459
3.1 12 c=1 c=2 1.4400 304.9700 -519.7458 516.7039
1.0 1 c=1 h 1.0883 365.7679 -725.5404 781.6621
3.1 12 c=2 c=2 1.3400 543.9900 -1238.2025 1644.0282
3.1 12 c=2 c_1 1.4600 270.1200 -433.2519 405.3601
1.0 1 c=2 h 1.0883 365.7679 -725.5404 781.6621
2.1 8 c=2 o= 1.1600 1112.0000 0.0000 0.0000
2.1 8 c=2 s' 1.5526 567.3600 0.0000 0.0000
2.1 8 c_0 cp 1.4890 339.3574 -655.7236 670.2362
2.1 8 c_0 h 1.1220 304.8631 -623.3705 700.2828
2.1 8 c_0 o_1 1.2160 823.7948 -1878.7940 2303.5311
2.1 6 c_1 cp 1.4890 339.3574 -655.7236 670.2362
1.0 1 c_1 h 1.1110 325.5717 -632.1990 726.0003
1.0 1 c_1 n 1.4160 359.1591 -558.4730 1146.3810
2.1 8 c_1 n_2 1.3660 390.6783 -768.3798 923.2418
1.0 1 c_1 o 1.3649 368.7309 -832.4784 1274.0231
2.1 6 c_1 o_1 1.2020 851.1403 -1918.4882 2160.7659
1.0 1 c_1 o_1 1.2195 820.7018 -1875.1000 2303.7600
2.1 6 c_1 o_2 1.3683 367.1481 -794.7908 1055.2319
2.1 7 c_2 n_2 1.3580 440.6783 -828.3798 1423.2418
2.1 7 c_2 o_1 1.2063 854.2903 -1922.3407 2101.6824
2.1 7 c_2 o_2 1.3598 391.3310 -788.5655 1212.3812
3.1 12 cl p= 2.0378 158.7770 -239.1290 210.0844
2.1 8 cp cp 1.4170 470.8361 -627.6179 1327.6345
2.0 5 cp cp 1.3823 476.2720 -869.7532 1281.3640
1.0 1 cp cp 1.4314 356.0904 -627.6179 1327.6345
2.1 8 cp h 1.0982 372.8251 -803.4526 894.3173
2.0 5 cp h 1.0731 374.9058 -799.8437 899.9151
2.1 7 cp n_2 1.4390 344.0452 -652.1208 1022.2242
1.0 1 cp nh 1.3749 477.5202 -848.5592 1022.3909
1.0 1 cp nn 1.3912 447.0438 -784.5346 886.1671
1.0 1 cp np 1.3485 508.8587 -977.6914 1772.5134
1.0 1 cp o 1.3768 428.8798 -738.2351 1114.9655
2.1 6 cp o_2 1.4098 387.9119 -715.9186 660.2442
1.0 1 cp op 1.3597 547.5169 -834.0665 544.3090
2.0 5 cp oz 1.3828 387.9119 -715.9186 660.2442
3.1 12 cp p= 1.7886 197.7015 -332.2507 325.7157
2.2 9 cp si 1.8634 233.2433 -276.8692 161.6659
1.0 1 cp sp 1.7053 364.2568 -457.7758 291.1498
1.1 2 cr n= 1.2600 560.0000 0.0000 0.0000
1.1 1 cr n=1 1.2600 560.0000 0.0000 0.0000
1.1 1 cr n=2 1.2600 560.0000 0.0000 0.0000
1.1 2 cr nr 1.3200 388.0000 0.0000 0.0000
2.0 5 cz oo 1.1953 854.2903 -1922.3407 2301.6824
2.0 5 cz oz 1.3398 391.3310 -788.5655 1212.3812
1.0 4 f f 1.4200 330.3795 -647.0052 760.1593
1.0 4 f h* 0.9170 695.3795 -1736.0052 2430.1593
3.1 12 f p= 1.5632 379.1441 -882.3835 1197.9185
2.1 8 h h 0.7414 414.0000 0.0000 0.0000
3.1 12 h p= 1.3861 285.2043 -575.6851 677.8456
1.0 1 h s 1.3261 275.1123 -531.3181 562.9630
2.2 9 h si 1.4783 202.7798 -305.3603 280.2685
1.0 4 h sio 1.4802 187.1010 -280.7306 258.8998
1.0 1 h* n 1.0100 462.7500 -1053.6300 1545.7570
3.1 12 h* n= 1.0025 540.1120 -1500.2952 2431.0081
1.0 1 h* na 1.0060 466.7400 -1073.6018 1251.1056
1.0 1 h* nh 1.0053 463.9230 -1050.8070 1284.7262
1.0 1 h* nn 1.0012 465.8608 -1066.2360 1496.5647
1.0 1 h* nr 1.0023 462.3900 -1044.6000 1468.7000
1.0 1 h* o 0.9650 532.5062 -1282.9050 2004.7658
1.2 3 h* o* 0.9700 563.2800 -1428.2200 1902.1200
1.0 4 h* osi 0.9494 540.3633 -1311.8663 2132.4446
1.0 1 h+ n+ 1.0119 448.6300 -963.1917 1248.4000
3.0 10 hb ob 0.9513 665.5370 -1616.9700 2259.4700
1.1 2 hi nh 1.0053 463.9230 -1050.8070 1284.7262
2.1 7 hn2 n_2 0.9959 495.8294 -1092.7239 1441.1290
2.1 6 ho2 o_2 0.9520 534.2994 -1287.1937 1889.1396
2.0 5 ho2 oz 0.9520 534.2994 -1287.1937 1889.1396
3.0 10 hoa oah 0.9421 719.2330 -1606.4200 2199.7200
3.0 10 hos osh 0.9457 702.8730 -1531.8700 1814.8300
3.1 12 n p= 1.6580 329.1660 -713.7949 902.9188
3.1 12 n= p= 1.5880 429.1660 -751.4047 767.4308
1.0 1 nh np 1.3204 646.7598 -1639.8800 6799.7099
1.0 1 np np 1.3121 513.0111 -873.6366 1634.3437
2.1 8 nz nz 1.0977 1652.4000 0.0000 0.0000
3.1 12 o p= 1.6090 333.0981 -726.6232 924.6198
4.0 13 o p 1.6100 245.2000 0.0000 0.0000
2.1 8 o= o= 1.2074 847.4400 0.0000 0.0000
2.1 8 o= s' 1.4308 743.7600 0.0000 0.0000
3.0 10 oas sz 1.5923 392.6680 -1004.4800 3452.8601
3.0 10 ob sz 1.6446 393.6690 -989.8420 1461.9800
3.0 10 osh sz 1.6125 420.0240 -845.6110 1438.6300
1.0 4 osi sio 1.6562 306.1232 -517.3424 673.7067
3.0 10 oss sz 1.6155 325.4430 -943.3640 1454.6700
1.0 1 s s 2.0559 197.6560 -196.1366 644.4103
2.2 9 si si 2.3384 114.2164 -140.4212 80.7084
#quadratic_angle cff91_auto
> E = K2 * (Theta - Theta0)^2
!Ver Ref I J K Theta0 K2
!--- --- ----- ----- ----- -------- -------
2.0 2 * c'_ * 120.0000 65.0000
2.0 2 *1 c'_ si_ 120.0000 34.6000
2.0 2 *2 c'_ h_ 110.0000 55.0000
2.0 2 *3 c'_ f_ 120.0000 99.0000
2.0 2 *4 c'_ s'_ 123.0000 80.0000
2.0 2 *5 c'_ s3e_ 120.0000 40.0000
2.0 2 *5 c'_ s4e_ 120.0000 40.0000
2.0 2 *5 c'_ s_ 120.0000 40.0000
2.0 2 *6 c'_ o'_ 120.0000 68.0000
2.0 2 *7 c'_ o_ 110.0000 122.0000
2.0 2 *8 c'_ n3m_ 120.0000 53.5000
2.0 2 *8 c'_ n4m_ 120.0000 53.5000
2.0 2 *8 c'_ n_ 120.0000 53.5000
2.0 2 *9 c'_ c3m_ 120.0000 40.0000
2.0 2 *9 c'_ c4m_ 120.0000 40.0000
2.0 2 *9 c'_ c_ 120.0000 40.0000
2.0 2 c_ c'_ c_ 115.0000 40.0000
2.0 2 c_ c'_ n3m_ 114.0000 82.0000
2.0 2 c_ c'_ n4m_ 114.0000 82.0000
2.0 2 c_ c'_ n_ 114.0000 82.0000
2.0 2 h_ c'_ h_ 117.0200 26.3900
2.0 2 h_ c'_ o'_ 120.0000 55.0000
2.0 2 n3m_ c'_ o'_ 125.0000 145.0000
2.0 2 n4m_ c'_ o'_ 123.0000 145.0000
2.0 2 n_ c'_ n_ 120.0000 102.0000
2.0 2 n_ c'_ o'_ 123.0000 145.0000
2.0 2 o'_ c'_ o_ 123.0000 145.0000
2.0 2 * c3m_ * 109.5000 60.0000
2.0 2 *1 c3m_ si_ 112.3000 34.6000
2.0 2 *2 c3m_ h_ 109.5000 44.0000
2.0 2 *3 c3m_ f_ 107.8000 95.0000
2.0 2 *4 c3m_ s'_ 109.5000 62.0000
2.0 2 *4 c3m_ s3e_ 109.5000 62.0000
2.0 2 *4 c3m_ s4e_ 109.5000 62.0000
2.0 2 *4 c3m_ s_ 109.5000 62.0000
2.0 2 *5 c3m_ o'_ 109.5000 70.0000
2.0 2 *5 c3m_ o3e_ 109.5000 70.0000
2.0 2 *5 c3m_ o4e_ 109.5000 70.0000
2.0 2 *5 c3m_ o_ 109.5000 70.0000
2.0 2 *6 c3m_ n3m_ 109.5000 50.0000
2.0 2 *6 c3m_ n4m_ 109.5000 50.0000
2.0 2 *6 c3m_ n_ 109.5000 50.0000
2.0 2 *7 c3m_ c3m_ 109.5000 46.0000
2.0 2 *7 c3m_ c4m_ 109.5000 46.0000
2.0 2 *7 c3m_ c_ 109.5000 46.0000
2.0 2 c3m_ c3m_ c3m_ 60.0000 46.0000
2.0 2 c3m_ c3m_ n3m_ 60.0000 50.0000
2.0 2 c3m_ c3m_ n_ 112.0000 50.0000
2.0 2 c3m_ c3m_ o3e_ 60.0000 70.0000
2.0 2 c3m_ c3m_ s3e_ 60.0000 62.0000
2.0 2 c4m_ c3m_ n_ 112.0000 50.0000
2.0 2 c_ c3m_ n_ 112.0000 50.0000
2.0 2 f_ c3m_ h_ 107.1000 62.0000
2.0 2 n3m_ c3m_ n3m_ 60.0000 50.0000
2.0 2 s3e_ c3m_ s3e_ 60.0000 62.0000
2.0 2 * c4m_ * 109.5000 60.0000
2.0 2 *1 c4m_ si_ 112.3000 34.6000
2.0 2 *2 c4m_ h_ 109.5000 44.0000
2.0 2 *3 c4m_ f_ 107.8000 95.0000
2.0 2 *4 c4m_ s'_ 109.5000 62.0000
2.0 2 *4 c4m_ s3e_ 109.5000 62.0000
2.0 2 *4 c4m_ s4e_ 109.5000 62.0000
2.0 2 *4 c4m_ s_ 109.5000 62.0000
2.0 2 *5 c4m_ o'_ 109.5000 70.0000
2.0 2 *5 c4m_ o3e_ 109.5000 70.0000
2.0 2 *5 c4m_ o4e_ 109.5000 70.0000
2.0 2 *5 c4m_ o_ 109.5000 70.0000
2.0 2 *6 c4m_ n3m_ 109.5000 50.0000
2.0 2 *6 c4m_ n4m_ 109.5000 50.0000
2.0 2 *6 c4m_ n_ 109.5000 50.0000
2.0 2 *7 c4m_ c3m_ 109.5000 46.0000
2.0 2 *7 c4m_ c4m_ 109.5000 46.0000
2.0 2 *7 c4m_ c_ 109.5000 46.0000
2.0 2 c3m_ c4m_ n_ 112.0000 50.0000
2.0 2 c4m_ c4m_ c4m_ 95.0000 46.0000
2.0 2 c4m_ c4m_ n4m_ 88.3400 50.0000
2.0 2 c4m_ c4m_ n_ 112.0000 50.0000
2.0 2 c4m_ c4m_ o4e_ 91.8400 70.0000
2.0 2 c4m_ c4m_ o_ 121.0000 46.0000
2.0 2 c4m_ c4m_ s4e_ 94.5900 62.0000
2.0 2 c_ c4m_ n_ 112.0000 50.0000
2.0 2 f_ c4m_ h_ 107.1000 62.0000
2.0 2 n4m_ c4m_ n4m_ 88.4000 50.0000
2.0 2 n4m_ c4m_ o4m_ 90.0000 70.0000
2.0 2 n4m_ c4m_ s4m_ 89.0000 62.0000
2.0 2 o4e_ c4m_ o4e_ 90.0000 70.0000
2.0 2 o4e_ c4m_ s4e_ 89.0000 70.0000
2.0 2 s4e_ c4m_ s4e_ 91.0000 62.0000
2.0 2 * c=_ * 120.0000 60.0000
2.0 2 *1 c=_ si_ 120.0000 34.6000
2.0 2 *2 c=_ h_ 120.0000 37.5000
2.0 2 *3 c=_ f_ 120.0000 96.0000
2.0 2 *4 c=_ s'_ 120.0000 40.0000
2.0 2 *4 c=_ s3e_ 120.0000 40.0000
2.0 2 *4 c=_ s4e_ 120.0000 40.0000
2.0 2 *4 c=_ s_ 120.0000 40.0000
2.0 2 *5 c=_ o'_ 120.0000 68.0000
2.0 2 *5 c=_ o_ 120.0000 68.0000
2.0 2 *6 c=_ n3m_ 120.0000 90.0000
2.0 2 *6 c=_ n4m_ 120.0000 90.0000
2.0 2 *6 c=_ n_ 120.0000 90.0000
2.0 2 *7 c=_ c3m_ 120.0000 36.2000
2.0 2 *7 c=_ c4m_ 120.0000 36.2000
2.0 2 *7 c=_ c_ 120.0000 36.2000
2.0 2 * c_ * 109.5000 60.0000
2.0 2 *1 c_ si_ 112.3000 34.6000
2.0 2 *2 c_ h_ 109.5000 44.0000
2.0 2 *3 c_ f_ 107.8000 95.0000
2.0 2 *4 c_ s'_ 109.5000 62.0000
2.0 2 *4 c_ s3m_ 109.5000 62.0000
2.0 2 *4 c_ s4m_ 109.5000 62.0000
2.0 2 *4 c_ s_ 109.5000 62.0000
2.0 2 *5 c_ o_ 109.5000 70.0000
2.0 2 *6 c_ n3m_ 109.5000 50.0000
2.0 2 *6 c_ n4m_ 109.5000 50.0000
2.0 2 *6 c_ n_ 109.5000 50.0000
2.0 2 *7 c_ c3m_ 109.5000 46.0000
2.0 2 *7 c_ c4m_ 109.5000 46.0000
2.0 2 *7 c_ c_ 109.5000 46.0000
2.0 2 c3m_ c_ n_ 114.0000 50.0000
2.0 2 c4m_ c_ n_ 114.0000 50.0000
2.0 2 c_ c_ n3m_ 114.0000 50.0000
2.0 2 c_ c_ n4m_ 114.0000 50.0000
2.0 2 c_ c_ n_ 114.0000 50.0000
2.0 2 c_ c_ o_ 110.5000 46.0000
2.0 2 c_ c_ s_ 115.0000 46.0000
2.0 2 f_ c_ h_ 107.1000 62.0000
2.0 2 * cp_ * 120.0000 65.0000
2.0 2 *1 cp_ si_ 120.0000 34.6000
2.0 2 *2 cp_ h_ 120.0000 37.0000
2.0 2 *3 cp_ f_ 120.0000 99.0000
2.0 2 *4 cp_ s'_ 120.0000 60.0000
2.0 2 *4 cp_ s3e_ 120.0000 89.0000
2.0 2 *4 cp_ s4e_ 120.0000 89.0000
2.0 2 *4 cp_ s_ 120.0000 89.0000
2.0 2 *5 cp_ o'_ 120.0000 60.0000
2.0 2 *5 cp_ o_ 120.0000 60.0000
2.0 2 *6 cp_ n3m_ 120.0000 102.0000
2.0 2 *6 cp_ n4m_ 120.0000 102.0000
2.0 2 *6 cp_ n_ 120.0000 102.0000
2.0 2 *7 cp_ c3m_ 120.0000 80.0000
2.0 2 *7 cp_ c4m_ 120.0000 80.0000
2.0 2 *7 cp_ c_ 120.0000 80.0000
2.0 2 c_ cp_ s_ 114.0000 89.0000
2.0 2 * ct_ * 180.0000 200.0000
2.0 2 * n3m_ * 109.0000 80.0000
2.0 2 *1 n3m_ si_ 109.0000 41.6000
2.0 2 *2 n3m_ f_ 109.0000 80.0000
2.0 2 *3 n3m_ h_ 110.0000 41.6000
2.0 2 *4 n3m_ s'_ 114.0000 80.0000
2.0 2 *5 n3m_ s3e_ 109.0000 80.0000
2.0 2 *5 n3m_ s4e_ 109.0000 80.0000
2.0 2 *5 n3m_ s_ 109.0000 80.0000
2.0 2 *6 n3m_ o'_ 114.0000 80.0000
2.0 2 *7 n3m_ o_ 109.0000 80.0000
2.0 2 *8 n3m_ n3m_ 109.0000 80.0000
2.0 2 *8 n3m_ n4m_ 109.0000 80.0000
2.0 2 *8 n3m_ n_ 109.0000 80.0000
2.0 2 *9 n3m_ c_ 114.0000 80.0000
2.0 2 c3m_ n3m_ c3m_ 60.0000 80.0000
2.0 2 c3m_ n3m_ c_ 113.0000 80.0000
2.0 2 c3m_ n3m_ h_ 110.0000 41.6000
2.0 2 * n4m_ * 109.0000 80.0000
2.0 2 *1 n4m_ si_ 109.0000 41.6000
2.0 2 *2 n4m_ f_ 109.0000 80.0000
2.0 2 *3 n4m_ h_ 110.0000 41.6000
2.0 2 *4 n4m_ s'_ 114.0000 80.0000
2.0 2 *5 n4m_ s3e_ 109.0000 80.0000
2.0 2 *5 n4m_ s4e_ 109.0000 80.0000
2.0 2 *5 n4m_ s_ 109.0000 80.0000
2.0 2 *6 n4m_ o'_ 114.0000 80.0000
2.0 2 *7 n4m_ o_ 109.0000 80.0000
2.0 2 *8 n4m_ n3m_ 109.0000 80.0000
2.0 2 *8 n4m_ n4m_ 109.0000 80.0000
2.0 2 *8 n4m_ n_ 109.0000 80.0000
2.0 2 *9 n4m_ c_ 110.0000 80.0000
2.0 2 c4m_ n4m_ c4m_ 91.3800 80.0000
2.0 2 c4m_ n4m_ h_ 110.0000 41.6000
2.0 2 * n_ * 120.0000 50.0000
2.0 2 *1 n_ si_ 120.0000 35.0000
2.0 2 *2 n_ f_ 120.0000 50.0000
2.0 2 *3 n_ h_ 122.0000 35.0000
2.0 2 *4 n_ s'_ 120.0000 70.0000
2.0 2 *5 n_ s3e_ 120.0000 50.0000
2.0 2 *5 n_ s4e_ 120.0000 50.0000
2.0 2 *5 n_ s_ 120.0000 50.0000
2.0 2 *6 n_ o'_ 120.0000 80.0000
2.0 2 *7 n_ o_ 120.0000 50.0000
2.0 2 *8 n_ n_ 120.0000 50.0000
2.0 2 *9 n_ c3m_ 120.0000 50.0000
2.0 2 *9 n_ c4m_ 120.0000 50.0000
2.0 2 *9 n_ c_ 120.0000 50.0000
2.0 2 * na_ * 109.0000 80.0000
2.0 2 *1 na_ si_ 109.0000 41.6000
2.0 2 *2 na_ f_ 109.0000 80.0000
2.0 2 *3 na_ h_ 110.0000 41.6000
2.0 2 *4 na_ s'_ 114.0000 80.0000
2.0 2 *5 na_ s3e_ 109.0000 80.0000
2.0 2 *5 na_ s4e_ 109.0000 80.0000
2.0 2 *5 na_ s_ 109.0000 80.0000
2.0 2 *6 na_ o'_ 114.0000 80.0000
2.0 2 *7 na_ o_ 109.0000 80.0000
2.0 2 *8 na_ n3m_ 109.0000 80.0000
2.0 2 *8 na_ n4m_ 109.0000 80.0000
2.0 2 *8 na_ n_ 109.0000 80.0000
2.0 2 *9 na_ c3m_ 109.0000 80.0000
2.0 2 *9 na_ c4m_ 109.0000 80.0000
2.0 2 *9 na_ c_ 109.0000 80.0000
2.0 2 * np_ * 120.0000 75.0000
2.0 2 *1 np_ si_ 120.0000 27.5000
2.0 2 *2 np_ f_ 120.0000 75.0000
2.0 2 *3 np_ h_ 120.0000 27.5000
2.0 2 *4 np_ s'_ 120.0000 75.0000
2.0 2 *4 np_ s3e_ 120.0000 75.0000
2.0 2 *4 np_ s4e_ 120.0000 75.0000
2.0 2 *4 np_ s_ 120.0000 75.0000
2.0 2 *5 np_ o'_ 120.0000 75.0000
2.0 2 *5 np_ o_ 120.0000 75.0000
2.0 2 *6 np_ n_ 120.0000 75.0000
2.0 2 *7 np_ c3m_ 120.0000 75.0000
2.0 2 *7 np_ c4m_ 120.0000 75.0000
2.0 2 *7 np_ c_ 120.0000 75.0000
2.0 2 * nt_ * 180.0000 50.0000
2.0 2 h_ o*_ h_ 104.5000 50.0000
2.0 2 c3m_ o3e_ c3m_ 58.9580 60.0000
2.0 2 c4m_ o4e_ c4m_ 91.7370 60.0000
2.0 2 * o_ * 109.5000 60.0000
2.0 2 *1 o_ si_ 124.1000 56.4000
2.0 2 *2 o_ h_ 109.0000 58.5000
2.0 2 *3 o_ f_ 109.5000 60.0000
2.0 2 *4 o_ s'_ 109.5000 60.0000
2.0 2 *4 o_ s3e_ 109.5000 60.0000
2.0 2 *4 o_ s4e_ 109.5000 60.0000
2.0 2 *4 o_ s_ 109.5000 60.0000
2.0 2 *5 o_ o'_ 109.5000 60.0000
2.0 2 *5 o_ o_ 109.5000 60.0000
2.0 2 *6 o_ n3m_ 120.0000 72.0000
2.0 2 *6 o_ n4m_ 120.0010 72.0000
2.0 2 *6 o_ n_ 120.0000 72.0000
2.0 2 *7 o_ c3m_ 109.5000 60.0000
2.0 2 *7 o_ c4m_ 109.5000 60.0000
2.0 2 *7 o_ c_ 109.5000 60.0000
2.0 2 si o_ si_ 149.8000 31.1000
2.0 2 * op_ * 108.0000 75.0000
2.0 2 *1 op_ si_ 106.0000 27.5000
2.0 2 * p_ * 109.5000 45.0000
4.0 13 o p o 109.5000 45.0000
2.0 2 *1 p_ si_ 109.5000 30.0000
2.0 2 *2 p_ h_ 109.5000 45.0000
2.0 2 *3 p_ f_ 109.5000 45.0000
2.0 2 *4 p_ s'_ 120.0000 100.0000
2.0 2 *5 p_ s_ 109.5000 45.0000
2.0 2 *6 p_ o'_ 120.0000 110.0000
2.0 2 *7 p_ o_ 109.5000 45.0000
2.0 2 *8 p_ n_ 109.5000 45.0000
2.0 2 *9 p_ c3m_ 109.5000 45.0000
2.0 2 *9 p_ c4m_ 109.5000 45.0000
2.0 2 *9 p_ c_ 109.5000 45.0000
2.0 2 * s3e_ * 109.5000 75.0000
2.0 2 *1 s3e_ si_ 109.5000 48.0000
2.0 2 *2 s3e_ h_ 112.0000 31.8000
2.0 2 *3 s3e_ f_ 109.5000 75.0000
2.0 2 *4 s3e_ s'_ 109.5000 75.0000
2.0 2 *4 s3e_ s3e_ 103.5000 75.0000
2.0 2 *4 s3e_ s4e_ 103.5000 75.0000
2.0 2 *4 s3e_ s_ 109.5000 75.0000
2.0 2 *5 s3e_ o'_ 113.1000 42.3000
2.0 2 *5 s3e_ o_ 113.1000 42.3000
2.0 2 *6 s3e_ n3m_ 113.1000 42.3000
2.0 2 *6 s3e_ n4m_ 113.1000 42.3000
2.0 2 *6 s3e_ n_ 113.1000 42.3000
2.0 2 *7 s3e_ c3m_ 99.0000 58.0000
2.0 2 *7 s3e_ c4m_ 99.0000 58.0000
2.0 2 *7 s3e_ c_ 99.0000 58.0000
2.0 2 c3m_ s3e_ c3m_ 44.5000 58.0000
2.0 2 * s4e_ * 109.5000 75.0000
2.0 2 *1 s4e_ si_ 109.5000 48.0000
2.0 2 *2 s4e_ h_ 112.0000 31.8000
2.0 2 *3 s4e_ f_ 109.5000 75.0000
2.0 2 *4 s4e_ s'_ 109.5000 75.0000
2.0 2 *4 s4e_ s3e_ 103.5000 75.0000
2.0 2 *4 s4e_ s4e_ 103.5000 75.0000
2.0 2 *4 s4e_ s_ 109.5000 75.0000
2.0 2 *5 s4e_ o'_ 113.1000 42.3000
2.0 2 *5 s4e_ o_ 113.1000 42.3000
2.0 2 *6 s4e_ n3m_ 113.1000 42.3000
2.0 2 *6 s4e_ n4m_ 113.1000 42.3000
2.0 2 *6 s4e_ n_ 113.1000 42.3000
2.0 2 *7 s4e_ c3m_ 99.0000 58.0000
2.0 2 *7 s4e_ c4m_ 99.0000 58.0000
2.0 2 *7 s4e_ c_ 99.0000 58.0000
2.0 2 c4m_ s4e_ c4m_ 85.9200 58.0000
2.0 2 * s_ * 109.5000 50.0000
2.0 2 *1 s_ si_ 109.5000 48.0000
2.0 2 *2 s_ h_ 112.0000 31.8000
2.0 2 *3 s_ f_ 109.5000 75.0000
2.0 2 *4 s_ s'_ 109.5000 75.0000
2.0 2 *4 s_ s3e_ 103.5000 75.0000
2.0 2 *4 s_ s4e_ 103.5000 75.0000
2.0 2 *4 s_ s_ 103.5000 75.0000
2.0 2 *5 s_ o'_ 113.1000 42.3000
2.0 2 *5 s_ o_ 113.1000 42.3000
2.0 2 *6 s_ n3m_ 113.1000 42.3000
2.0 2 *6 s_ n4m_ 113.1000 42.3000
2.0 2 *6 s_ n_ 113.1000 42.3000
2.0 2 *7 s_ c3m_ 99.0000 58.0000
2.0 2 *7 s_ c4m_ 99.0000 58.0000
2.0 2 *7 s_ c_ 102.0000 58.0000
2.0 2 * si_ * 113.5000 44.4000
2.0 2 *1 si_ si_ 113.4000 33.3000
2.0 2 *2 si_ h_ 112.0000 31.8000
2.0 2 *3 si_ f_ 117.3000 44.1000
2.0 2 *4 si_ s_ 113.1000 42.3000
2.0 2 *5 si_ o_ 113.1000 42.3000
2.0 2 *6 si_ n_ 113.5000 44.4000
2.0 2 *7 si_ c3m_ 113.5000 44.4000
2.0 2 *7 si_ c4m_ 113.5000 44.4000
2.0 2 *7 si_ c_ 113.5000 44.4000
2.0 2 * sp_ * 92.5670 120.0000
2.0 2 *1 sp_ si_ 96.0000 48.0000
2.0 2 *2 sp_ h_ 96.0000 48.0000
2.0 2 *3 sp_ f_ 92.5670 126.5060
2.0 2 *4 sp_ s'_ 92.5670 126.5060
2.0 2 *4 sp_ s_ 92.5670 126.5060
2.0 2 *5 sp_ o'_ 92.5670 126.5060
2.0 2 *5 sp_ o_ 92.5670 126.5060
2.0 2 *6 sp_ n_ 92.5670 126.5060
2.0 2 *7 sp_ c3m_ 92.5670 126.5060
2.0 2 *7 sp_ c4m_ 92.5670 126.5060
2.0 2 *7 sp_ c_ 92.5670 126.5060
#quartic_angle cff91
> Delta = Theta - Theta0
> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
!Ver Ref I J K Theta0 K2 K3 K4
!--- --- ----- ----- ----- -------- -------- -------- --------
3.0 10 oah az oah 119.5540 56.2161 67.5146 75.6704
3.0 10 oah az oas 135.8500 1.5716 -23.2602 24.2341
3.0 10 oah az ob 96.9383 41.2978 -101.1850 180.8230
3.0 10 oas az oas 114.1500 112.9470 -37.6330 22.7467
3.0 10 oas az ob 97.0360 73.0531 -31.9551 5.5982
3.0 10 ob az ob 97.0360 73.0531 -31.9551 5.5982
2.1 8 br c br 109.6985 71.9700 0.0000 0.0000
2.1 8 br c c 109.1026 64.7730 0.0000 0.0000
2.1 8 br c cl 111.6408 71.9700 0.0000 0.0000
2.1 8 br c f 109.1026 71.9700 0.0000 0.0000
2.1 8 br c h 106.9999 46.0608 0.0000 0.0000
1.0 1 c c c 112.6700 39.5160 -7.4430 -9.5583
1.0 1 c c c- 104.4900 31.3750 -4.4023 -6.5271
1.0 1 c c c= 111.7600 45.7026 -10.6396 -9.9121
1.0 1 c c c=1 111.7600 45.7026 -10.6396 -9.9121
1.0 1 c c c=2 111.7600 45.7026 -10.6396 -9.9121
1.0 1 c c c_0 108.4000 43.9594 -8.3924 -9.3379
2.1 8 c c c_1 108.5295 51.9747 -9.4851 -10.9985
2.1 8 c c cl 107.0000 61.1745 0.0000 0.0000
1.3 1 c c cp 108.4000 43.9594 -8.3924 -9.3379
2.1 8 c c f 109.2000 68.3715 0.0000 0.0000
1.0 1 c c h 110.7700 41.4530 -10.6040 5.1290
1.0 1 c c n 114.3018 42.6589 -10.5464 -9.3243
1.0 1 c c n+ 112.1300 66.4520 4.8694 37.7860
1.1 1 c c n= 117.2847 55.4431 0.0000 0.0000
2.1 7 c c n_2 109.8300 76.8966 -48.7334 18.0162
1.0 1 c c na 111.9100 60.7147 -13.3366 -13.0785
1.0 1 c c nr 117.3500 55.0400 0.0000 0.0000
1.0 1 c c o 111.2700 54.5381 -8.3642 -13.0838
2.1 6 c c o_2 107.4100 63.3907 -13.4513 1.6650
2.0 5 c c oz 105.4100 63.3907 -13.4513 0.0000
1.0 1 c c s 112.5642 47.0276 -10.6790 -10.1687
2.2 9 c c si 112.6700 39.5160 -7.4430 0.0000
1.0 1 c- c h 109.6700 37.9190 -7.3877 -8.0694
1.3 1 c- c n 100.5663 52.0966 -5.2642 -10.7045
1.0 1 c= c c= 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c= c c=1 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c= c c=2 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c= c h 110.0600 41.2784 -14.2963 5.2229
1.0 1 c=1 c c=1 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c=1 c c=2 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c=1 c h 110.0600 41.2784 -14.2963 5.2229
1.0 1 c=2 c c=2 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c=2 c h 110.0600 41.2784 -14.2963 5.2229
1.0 1 c_0 c cp 108.4000 43.9594 -8.3924 -9.3379
1.0 1 c_0 c h 107.8594 38.0833 -17.5074 0.0000
1.0 1 c_0 c o 106.1764 74.4143 -12.6018 -48.7850
2.1 8 c_1 c h 107.7336 40.6099 -28.8121 0.0000
1.0 1 c_1 c n 100.5663 52.0966 -5.2642 -10.7045
1.3 1 c_1 c n+ 100.5663 52.0966 -5.2642 -10.7045
2.1 8 cl c cl 111.6408 71.9700 0.0000 0.0000
2.1 8 cl c f 109.1026 71.9700 0.0000 0.0000
2.1 8 cl c h 107.9968 51.0987 0.0000 0.0000
1.5 4 cp c cp 111.0000 44.3234 -9.4454 0.0000
1.0 1 cp c h 111.0000 44.3234 -9.4454 0.0000
2.1 8 f c f 109.1026 71.9700 0.0000 0.0000
2.1 8 f c h 108.5010 57.5760 0.0000 0.0000
1.0 1 h c h 107.6600 39.6410 -12.9210 -2.4318
1.0 1 h c n 108.9372 57.4010 2.9374 0.0000
1.0 1 h c n+ 105.8500 72.2630 -28.1923 0.0000
1.1 1 h c n= 107.4989 62.7484 0.0000 0.0000
1.1 1 h c n=1 107.4989 62.7484 0.0000 0.0000
1.1 1 h c n=2 107.4989 62.7484 0.0000 0.0000
2.1 7 h c n_2 108.5330 66.9202 -13.6480 10.3280
1.0 1 h c na 110.6204 51.3137 -6.7198 -2.6003
1.0 1 h c nr 107.5000 62.6790 0.0000 0.0000
1.0 1 h c o 108.7280 58.5446 -10.8088 -12.4006
2.1 6 h c o_2 107.6880 65.4801 -10.3498 5.8866
2.0 5 h c oz 107.6880 70.4801 -10.3498 0.0000
1.0 1 h c s 107.8522 51.4949 -13.5270 7.0260
2.2 9 h c si 112.0355 28.7721 -13.9523 0.0000
1.0 4 h c sio 111.5360 30.2481 -15.5255 0.0000
1.0 1 s c s 111.5000 27.9677 0.0000 0.0000
1.0 1 nr c+ nr 117.4500 83.9840 0.0000 0.0000
1.0 1 c c- o- 115.0600 59.0960 -15.1430 -12.9820
1.0 1 h c- o- 112.7500 61.1530 -14.0190 -13.2380
1.0 1 o- c- o- 130.0100 111.2900 -52.3390 -28.1070
1.0 1 c c= c 121.0100 29.2704 -10.1175 -6.7906
1.0 1 c c= c= 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c= c=1 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c= c=2 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c= h 117.2700 30.0944 -8.0826 -8.6781
3.1 12 c= c= c= 117.6000 56.4800 -16.2283 -12.6333
3.1 12 c= c= c_1 121.1000 66.1100 -22.0206 -15.2133
1.0 1 c= c= h 124.8800 35.2766 -17.7740 -1.6215
3.1 12 c= c= n_2 121.0000 55.9100 -18.5471 -12.8549
1.0 1 c=1 c= h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=2 c= h 124.8800 35.2766 -17.7740 -1.6215
3.1 12 c_1 c= h 120.3000 35.7000 -11.5062 -8.1591
1.0 1 h c= h 115.4900 29.6363 -12.4853 -6.2218
3.1 12 h c= n_2 115.7000 38.2900 -10.1050 -8.4480
2.1 8 o- c= o- 180.0000 200.0000 0.0000 0.0000
2.1 8 s' c= s' 180.0000 70.0000 0.0000 0.0000
1.0 1 c c=1 c 121.0100 29.2704 -10.1175 -6.7906
1.0 1 c c=1 c= 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=1 c=1 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=1 c=2 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=1 h 117.2700 30.0944 -8.0826 -8.6781
1.0 1 c= c=1 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=1 c=1 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=2 c=1 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 h c=1 h 115.4900 29.6363 -12.4853 -6.2218
1.0 1 c c=2 c 121.0100 29.2704 -10.1175 -6.7906
1.0 1 c c=2 c= 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=2 c=1 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=2 c=2 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=2 h 117.2700 30.0944 -8.0826 -8.6781
1.0 1 c= c=2 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=1 c=2 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=2 c=2 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 h c=2 h 115.4900 29.6363 -12.4853 -6.2218
1.0 1 c c_0 c 110.5884 34.6214 -7.0939 -7.4032
1.0 1 c c_0 cp 110.5884 34.6214 -7.0939 -7.4032
1.0 1 c c_0 h 106.2000 27.4878 -1.9350 14.5545
1.0 1 c c_0 o_1 119.3000 65.1016 -17.9766 0.0000
1.0 1 cp c_0 cp 110.5884 34.6214 -7.0939 -7.4032
1.0 1 cp c_0 h 106.2000 27.4878 -1.9350 14.5545
1.0 1 cp c_0 o_1 119.3000 65.1016 -17.9766 0.0000
1.0 1 h c_0 h 108.6000 40.0764 -6.8139 -8.4349
1.0 1 h c_0 o_1 116.5000 59.6420 -21.9179 0.0000
2.1 8 c c_1 n_2 116.9257 39.4193 -10.9945 -8.7733
2.1 8 c c_1 o_1 123.1451 55.5431 -17.2123 0.1348
2.1 8 c c_1 o_2 100.3182 38.8631 -3.8323 -7.9802
3.1 12 c= c_1 n_2 113.6000 41.1200 -9.8283 -8.9479
3.1 12 c= c_1 o_1 125.9000 46.0600 -18.5463 -11.0998
2.1 8 cp c_1 n_2 108.4400 84.8377 -19.9640 2.7405
2.1 6 cp c_1 o_1 125.5320 72.3167 -16.0650 2.0818
2.1 6 cp c_1 o_2 108.4400 84.8377 -19.9640 2.7405
2.1 8 h c_1 n_2 110.3935 52.1647 -18.4845 0.0000
2.1 8 h c_1 o_1 117.8326 45.9187 -22.5264 0.0000
2.1 8 h c_1 o_2 110.5209 32.3751 -0.6174 -6.5639
1.0 1 n c_1 n 122.5292 104.0857 -36.7315 -24.2616
1.0 1 n c_1 o_1 125.5420 92.5720 -34.4800 -11.1871
2.1 8 n_2 c_1 o_1 125.5320 101.8765 -41.8094 0.0000
1.0 1 o c_1 o_1 118.9855 98.6813 -22.2485 10.3673
2.1 6 o_1 c_1 o_2 120.7970 95.3446 -32.2869 6.3778
2.1 7 n_2 c_2 n_2 114.5292 104.0857 -36.7315 24.2616
2.1 7 n_2 c_2 o_1 125.5320 101.8765 -41.8094 7.7236
2.1 7 n_2 c_2 o_2 108.4400 112.4403 -59.9730 38.3067
2.1 7 o_1 c_2 o_2 120.7970 95.3446 -32.2869 6.3778
2.1 7 o_2 c_2 o_2 109.4930 137.9111 -39.8755 59.0768
1.0 1 c cp cp 120.0500 44.7148 -22.7352 0.0000
1.3 1 c cp np 120.0500 44.7148 -22.7352 0.0000
1.0 1 c_0 cp cp 108.4000 43.9594 -8.3924 -9.3379
2.1 6 c_1 cp cp 116.0640 71.2598 -15.8273 2.0506
1.0 1 cp cp cp 118.9000 61.0226 -34.9931 0.0000
1.0 1 cp cp h 117.9400 35.1558 -12.4682 0.0000
2.1 7 cp cp n_2 120.7640 73.2738 -27.4033 13.3920
1.0 1 cp cp nh 112.5900 78.6418 -16.3888 0.0000
1.0 1 cp cp nn 121.4584 61.0647 -21.6172 0.0000
1.0 1 cp cp np 116.5100 76.6970 -35.3868 0.0000
1.0 1 cp cp o 123.4200 73.6781 -21.6787 0.0000
2.1 6 cp cp o_2 117.1400 33.0391 -14.7807 3.8573
1.0 1 cp cp op 104.1700 101.3206 -17.3072 0.0000
2.0 5 cp cp oz 120.1400 33.0391 -14.7807 0.0000
3.1 12 cp cp p= 120.0007 47.8413 -15.2288 -10.9066
2.2 9 cp cp si 120.0000 30.4689 -23.5439 0.0000
1.0 1 cp cp sp 105.5300 96.2006 -44.9267 0.0000
1.0 1 h cp nh 109.8000 43.8408 -9.5153 0.0000
1.0 1 h cp np 110.5500 40.8275 -13.0318 0.0000
1.0 1 h cp op 106.1700 48.0995 -9.0144 0.0000
1.0 1 h cp sp 115.9800 36.7902 -13.1342 0.0000
1.0 1 nh cp nh 105.0080 107.0693 -27.7154 0.0000
1.0 1 nh cp np 108.9100 98.8519 -5.7502 0.0000
1.0 1 nn cp np 118.5414 56.9522 -7.2655 0.0000
1.0 1 np cp np 115.3800 85.4923 -6.5225 0.0000
1.0 1 np cp op 104.0100 104.4800 0.0000 0.0000
1.0 1 np cp sp 114.2300 92.3110 -35.5956 0.0000
1.1 1 n= cr nr 125.5320 101.8765 -41.8094 0.0000
1.1 1 n=1 cr nr 125.5320 101.8765 -41.8094 0.0000
1.1 1 n=2 cr nr 125.5320 101.8765 -41.8094 0.0000
1.1 1 nr cr nr 122.5292 104.0857 -36.7315 -24.2616
2.0 5 oo cz oz 120.0510 97.3782 -26.5619 0.0000
2.0 5 oz cz oz 109.4930 137.9111 -39.8755 59.0768
1.0 1 c n c 111.5635 39.6084 -8.5459 -8.5152
1.0 1 c n c_1 111.0372 31.8958 -6.6942 -6.8370
1.0 1 c n h* 113.8683 45.9271 -20.0824 0.0000
3.1 12 c n p= 120.0833 25.0010 -6.1167 -5.4570
1.0 1 c_1 n c_1 121.9556 76.3105 -26.3166 -17.6944
1.0 1 c_1 n h* 117.9607 37.4964 -8.1837 0.0000
1.0 1 h* n h* 116.9402 37.5749 -8.6676 0.0000
3.1 12 h* n p= 114.0833 25.0010 -6.1167 -5.4570
1.0 1 c n+ c 109.7700 44.8220 -3.9132 0.0000
1.0 1 c n+ h+ 110.5100 49.2170 -12.2153 -18.9667
1.0 1 h+ n+ h+ 106.1100 45.3280 -14.0474 1.9350
1.1 1 c n= cr 117.0900 31.6888 0.0000 0.0000
3.1 12 h* n= p= 120.0000 26.0683 -8.2978 -5.9429
3.1 12 p= n= p= 118.2000 36.0683 -7.6881 -5.8576
2.1 8 c n_2 c_1 122.7520 60.4647 -29.6188 0.0000
2.1 7 c n_2 c_2 122.7520 60.4647 -29.6188 5.3290
2.1 7 c n_2 hn2 120.1350 29.2218 -14.1448 7.2380
3.1 12 c= n_2 c_1 125.1000 67.5900 -26.3889 -16.1536
3.1 12 c= n_2 hn2 120.1000 52.1200 -16.6595 -11.8919
2.1 8 c_1 n_2 cp 116.6260 42.4711 -10.4269 0.0000
2.1 8 c_1 n_2 hn2 122.9480 40.4820 -16.2028 0.0000
2.1 7 c_2 n_2 cp 120.0700 47.1131 -32.5592 13.1257
2.1 7 c_2 n_2 hn2 122.9480 40.4820 -16.2028 8.3280
2.1 7 cp n_2 hn2 116.3230 18.3123 -7.8325 5.3290
2.1 7 hn2 n_2 hn2 122.3730 27.6081 -10.3291 9.2800
1.0 1 c na c 112.4436 47.2337 -10.6612 -10.2062
1.0 1 c na h* 110.9538 50.8652 -4.4522 -10.0298
1.0 1 h* na h* 107.0671 45.2520 -7.5558 -9.5120
1.0 1 cp nh cp 106.0100 109.7746 -9.0636 0.0000
1.0 1 cp nh h* 109.3800 47.0120 -17.3556 0.0000
1.0 1 cp nh np 109.3900 119.1811 0.0000 0.0000
1.0 1 h* nh np 99.4530 41.6499 -5.7422 0.0000
1.0 1 cp nn h* 111.8725 40.8369 -15.6673 0.0000
1.0 1 h* nn h* 107.5130 42.5182 -21.7566 -4.3372
1.0 1 cp np cp 111.6800 84.5159 -48.5528 0.0000
1.0 1 cp np nh 108.2200 119.0383 -24.2061 0.0000
1.0 1 cp np np 106.0400 109.1158 -42.9319 0.0000
1.0 1 c nr c+ 117.0900 31.4400 0.0000 0.0000
1.0 1 c nr h* 117.2000 37.2620 0.0000 0.0000
1.0 1 c+ nr h* 119.0700 45.8110 0.0000 0.0000
1.1 1 cr nr h* 122.9480 40.4820 -16.2028 0.0000
1.0 1 h* nr h* 110.9100 31.0910 0.0000 0.0000
1.0 1 c o c 104.5000 35.7454 -10.0067 -6.2729
1.0 1 c o c_1 102.9695 38.9739 -6.2595 -8.1710
1.4 1 c o cp 102.9695 38.9739 -6.2595 -8.1710
1.0 1 c o h* 105.8000 52.7061 -12.1090 -9.8681
3.1 12 c o p= 118.2833 35.0010 -10.3597 -7.8699
1.0 1 c_1 o h* 111.2537 53.5303 -11.8454 -11.5405
1.0 1 cp o h* 108.1900 53.1250 -8.5016 0.0000
3.1 12 h* o p= 112.2833 26.0310 -5.8280 -5.6195
1.2 1 h* o* h* 103.7000 49.8400 -11.6000 -8.0000
2.1 6 c o_2 c_1 113.2880 61.2868 -28.9786 7.9929
2.1 7 c o_2 c_2 113.6200 57.9274 -17.1312 23.5480
2.1 6 c_1 o_2 cp 113.0700 47.1131 -32.5592 13.1257
2.1 6 c_1 o_2 ho2 112.8740 53.2512 -14.9979 2.4640
2.1 7 c_2 o_2 cp 115.0700 47.1131 -32.5592 13.1257
2.1 7 c_2 o_2 ho2 113.1580 49.6892 -25.9467 5.3280
3.0 10 az oah hoa 129.6770 15.5877 -23.6906 9.7663
3.0 10 az oas sz 167.7890 21.3772 -3.8146 8.1995
3.0 10 az ob hb 106.4920 73.8986 -23.9590 8.0039
3.0 10 az ob sz 139.4630 62.0713 -30.7987 16.6347
3.0 10 hb ob sz 113.0480 26.6270 -29.5879 19.8910
1.0 1 cp op cp 103.4300 112.4497 -25.7326 0.0000
3.0 10 hos osh sz 123.4920 14.8634 -17.2643 57.7495
1.0 4 h* osi sio 122.8880 23.7764 -19.8152 9.6331
1.0 4 sio osi sio 157.0260 9.0740 -19.5576 8.5000
3.0 10 sz oss sz 176.2650 18.8146 37.9749 42.8222
2.0 5 c oz cz 113.6200 57.9274 -17.1312 60.0000
2.0 5 cp oz cz 115.0700 47.1131 -32.5592 13.1257
2.0 5 cz oz ho2 113.1580 49.6892 -25.9467 0.0000
3.1 12 cl p= cl 100.6000 94.7390 -9.6046 -19.4682
3.1 12 cl p= cp 109.9153 75.4619 -13.4603 -16.0981
3.1 12 cl p= f 98.4500 104.3358 -8.2038 -21.3348
3.1 12 cl p= h 100.0557 59.5624 -5.7203 -12.2224
3.1 12 cl p= n 98.8500 90.2538 -7.6919 -18.4787
3.1 12 cl p= n= 119.5000 83.6226 -26.0666 -18.9852
3.1 12 cl p= o 98.0500 91.2538 -7.0872 -18.6603
3.1 12 cp p= cp 119.2306 56.1847 -17.3159 -12.7280
3.1 12 cp p= f 107.7653 85.0587 -12.0595 -17.9646
3.1 12 cp p= h 108.2306 36.1847 -6.4878 -7.6463
3.1 12 cp p= n 108.1653 70.9767 -11.5476 -15.1086
3.1 12 cp p= n= 119.6000 63.0624 -19.7404 -14.3290
3.1 12 cp p= o 107.3653 71.9767 -10.9429 -15.2901
3.1 12 f p= f 96.3000 113.9327 -6.8030 -23.2013
3.1 12 f p= h 99.9197 80.7297 -7.6457 -16.5604
3.1 12 f p= n 96.7000 99.8506 -6.2912 -20.3452
3.1 12 f p= n= 120.0245 99.8462 -31.8145 -22.7669
3.1 12 f p= o 95.9000 100.8506 -5.6865 -20.5268
3.1 12 h p= h 103.4084 39.6953 -5.1338 -8.2266
3.1 12 h p= n 103.9784 68.2569 -9.2212 -14.1736
3.1 12 h p= n= 119.0329 45.9784 -14.0522 -10.3994
3.1 12 h p= o 103.9784 73.2569 -9.8966 -15.2119
3.1 12 n p= n 97.1000 85.7686 -5.7793 -17.4892
3.1 12 n p= n= 123.2153 89.9233 -32.6119 -21.0956
3.1 12 n p= o 96.3000 86.7686 -5.1746 -17.6707
3.1 12 n= p= n= 112.8000 90.5233 -20.8007 -19.6019
3.1 12 n= p= o 120.2153 99.9233 -32.0927 -22.8209
3.1 12 o p= o 95.5000 87.7686 -4.5699 -17.8523
4.0 13 o p o 109.0000 45.0000 0.0000 0.0000
1.0 1 c s c 97.5000 57.6938 -5.0559 -11.8206
1.0 1 c s h 96.8479 56.7336 14.2713 0.0000
1.0 1 c s s 100.3000 57.2900 -6.5301 -11.8204
1.0 1 h s h 94.3711 54.9676 0.0000 0.0000
1.0 1 h s s 97.2876 54.4281 0.0000 0.0000
2.1 8 o- s' o- 119.3290 135.0000 0.0000 0.0000
2.2 9 c si c 113.1855 36.2069 -20.3939 20.0172
2.2 9 c si h 112.0977 36.4832 -12.8094 0.0000
2.2 9 c si si 113.0000 19.4692 -34.3471 0.0000
2.2 9 cp si h 109.5932 41.9497 -42.3639 48.1442
2.2 9 h si h 108.6051 32.5415 -8.3164 0.0000
2.2 9 h si si 112.0893 22.5062 -11.5926 0.0000
2.2 9 si si si 114.2676 24.9501 -19.5949 0.0000
1.0 4 c sio c 114.9060 23.0218 -31.3993 24.9814
1.0 4 c sio h 110.1810 38.5645 -17.8735 0.0000
1.0 4 c sio osi 114.9060 23.0218 -31.3993 24.9814
1.0 4 h sio h 106.0360 48.9872 -9.1607 0.0000
1.0 4 h sio osi 107.3550 57.6643 -10.6506 4.6274
1.0 4 osi sio osi 110.6930 70.3069 -6.9375 0.0000
1.0 1 cp sp cp 88.2540 130.6992 -18.4789 0.0000
3.0 10 oas sz oas 104.4940 83.7103 -97.1839 16.9574
3.0 10 oas sz ob 104.4940 83.7103 -97.1839 16.9574
3.0 10 oas sz osh 119.3400 28.1962 -64.3068 4.7117
3.0 10 oas sz oss 108.3940 127.0520 -16.5736 0.0000
3.0 10 ob sz ob 104.4940 83.7103 -97.1839 16.9574
3.0 10 ob sz osh 107.3310 79.2578 -46.7537 108.6900
3.0 10 ob sz oss 104.4940 83.7103 -97.1839 16.9574
3.0 10 osh sz osh 115.0310 68.3381 49.4314 116.2400
3.0 10 osh sz oss 110.6700 117.5060 -49.8921 0.0000
3.0 10 oss sz oss 110.6120 154.1860 -68.6595 23.6292
#torsion_1 cff91_auto
> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
!Ver Ref I J K L KPhi n Phi0
!--- --- ----- ----- ----- ----- -------- --- ---------
2.0 2 * c'_ c'_ * 0.4500 2 180.0000
2.0 2 * c'_ c=_ * 0.4500 2 180.0000
2.0 3 * c'_ c=_1 * 0.4500 2 180.0000
2.0 3 * c'_ c=_2 * 0.4500 2 180.0000
2.0 3 * c'_ c=_3 * 0.4500 2 180.0000
2.0 2 * c'_ c_ * 0.0000 0 0.0000
2.0 2 * c'_ cp_ * 2.5000 2 180.0000
2.0 2 * c'_ ct_ * 0.0000 0 0.0000
2.0 2 * c'_ n3n_ * 0.7000 2 180.0000
2.0 2 * c'_ n=_ * 0.9000 2 180.0000
2.0 3 * c'_ n=_1 * 0.9000 2 180.0000
2.0 3 * c'_ n=_2 * 0.9000 2 180.0000
2.0 3 * c'_ n=_3 * 0.9000 2 180.0000
2.0 2 * c'_ n_ * 3.2000 2 180.0000
2.0 2 * c'_ n_ h_ 1.2000 2 180.0000
2.0 2 * c'_ np_ * 5.0000 2 180.0000
2.0 2 * c'_ np_ h 1.0000 2 180.0000
2.0 2 * c'_ o_ * 2.2500 2 180.0000
2.0 2 * c'_ op_ * 2.2500 2 180.0000
2.0 2 * c'_ s_ * 1.5000 2 180.0000
2.0 2 * c'_ si_ * 0.0000 0 0.0000
2.0 2 * c'_ sp_ * 1.5000 2 180.0000
2.0 2 * c+_ n_ * 3.4000 2 180.0000
2.0 2 * c=_ c=_ * 4.0750 2 180.0000
2.0 2 * c=_ c_ * 0.2110 3 0.0000
2.0 2 * c=_ cp_ * 0.5000 2 180.0000
2.0 2 * c=_ ct_ * 0.0000 0 0.0000
2.0 2 * c=_ n3n_ * 0.5000 2 180.0000
2.0 2 * c=_ n=_ * 8.1500 2 180.0000
2.0 2 * c=_ n_ * 1.2500 2 180.0000
2.0 2 * c=_ na_ * 0.0000 0 0.0000
2.0 2 * c=_ np_ * 1.5000 2 180.0000
2.0 2 * c=_ np_ h_ 0.7500 2 180.0000
2.0 2 * c=_ o_ * 0.9000 2 180.0000
2.0 2 * c=_ op_ * 4.0000 2 180.0000
2.0 2 * c=_ p_ * 1.2500 2 180.0000
2.0 2 * c=_ s_ * 1.5000 2 180.0000
2.0 2 * c=_ si_ * 0.2110 3 0.0000
2.0 2 * c=_ sp_ * 6.0000 2 180.0000
2.0 3 * c=_1 c=_1 * 0.6250 2 180.0000
2.0 3 * c=_1 c=_2 * 0.6250 2 180.0000
2.0 3 * c=_1 c=_3 * 4.0750 2 180.0000
2.0 3 * c=_1 c_ * 0.2110 3 0.0000
2.0 3 * c=_1 cp_ * 0.5000 2 180.0000
2.0 3 * c=_1 ct_ * 0.0000 0 0.0000
2.0 3 * c=_1 n3n_ * 0.7000 2 180.0000
2.0 3 * c=_1 n=_1 * 0.6250 2 180.0000
2.0 3 * c=_1 n=_2 * 0.6250 2 180.0000
2.0 3 * c=_1 n=_3 * 8.1500 2 180.0000
2.0 3 * c=_1 n_ * 1.2500 2 180.0000
2.0 3 * c=_1 na_ * 0.0000 0 0.0000
2.0 3 * c=_1 np_ * 1.5000 2 180.0000
2.0 3 * c=_1 np_ h_ 0.7500 2 180.0000
2.0 3 * c=_1 o_ * 0.9000 2 180.0000
2.0 3 * c=_1 op_ * 4.0000 2 180.0000
2.0 3 * c=_1 p_ * 1.2500 2 180.0000
2.0 3 * c=_1 s_ * 1.5000 2 180.0000
2.0 3 * c=_1 si_ * 0.2110 3 0.0000
2.0 3 * c=_1 sp_ * 6.0000 2 180.0000
2.0 3 * c=_2 c=_2 * 3.0000 2 180.0000
2.0 3 * c=_2 c=_3 * 0.6250 2 180.0000
2.0 3 * c=_2 c_ * 0.2110 3 0.0000
2.0 3 * c=_2 cp_ * 0.5000 2 180.0000
2.0 3 * c=_2 ct_ * 0.0000 0 0.0000
2.0 3 * c=_2 n3n_ * 0.7000 2 180.0000
2.0 3 * c=_2 n=_1 * 0.6250 2 180.0000
2.0 3 * c=_2 n=_2 * 2.5000 2 180.0000
2.0 3 * c=_2 n=_3 * 0.6250 2 180.0000
2.0 3 * c=_2 n_ * 1.2500 2 180.0000
2.0 3 * c=_2 na_ * 0.0000 0 0.0000
2.0 3 * c=_2 np_ * 1.5000 2 180.0000
2.0 3 * c=_2 np_ h_ 0.7500 2 180.0000
2.0 3 * c=_2 o_ * 0.9000 2 180.0000
2.0 3 * c=_2 op_ * 4.0000 2 180.0000
2.0 3 * c=_2 p_ * 1.2500 2 180.0000
2.0 3 * c=_2 s_ * 1.5000 2 180.0000
2.0 3 * c=_2 si_ * 0.2110 3 0.0000
2.0 3 * c=_2 sp_ * 6.0000 2 180.0000
2.0 3 * c=_3 c=_3 * 4.0750 2 180.0000
2.0 3 * c=_3 c_ * 0.2110 3 0.0000
2.0 3 * c=_3 cp_ * 0.5000 2 180.0000
2.0 3 * c=_3 ct_ * 0.0000 0 0.0000
2.0 3 * c=_3 n3n_ * 0.7000 2 180.0000
2.0 3 * c=_3 n=_1 * 8.1500 2 180.0000
2.0 3 * c=_3 n=_2 * 0.6250 2 180.0000
2.0 3 * c=_3 n=_3 * 8.1500 2 180.0000
2.0 3 * c=_3 n_ * 1.2500 2 180.0000
2.0 3 * c=_3 na_ * 0.0000 0 0.0000
2.0 3 * c=_3 np_ * 1.5000 2 180.0000
2.0 3 * c=_3 np_ h_ 0.7500 2 180.0000
2.0 3 * c=_3 o_ * 0.9000 2 180.0000
2.0 3 * c=_3 op_ * 4.0000 2 180.0000
2.0 3 * c=_3 p_ * 1.2500 2 180.0000
2.0 3 * c=_3 s_ * 1.5000 2 180.0000
2.0 3 * c=_3 si_ * 0.2110 3 0.0000
2.0 3 * c=_3 sp_ * 6.0000 2 180.0000
2.0 2 * c_ c_ * 0.1580 3 0.0000
2.0 2 * c_ cp_ * 0.0000 0 0.0000
2.0 2 * c_ ct_ * 0.0000 0 0.0000
2.0 2 * c_ n3n_ * 0.0500 3 0.0000
2.0 2 * c_ n=_ * 0.0000 0 0.0000
2.0 3 * c_ n=_1 * 0.0000 0 0.0000
2.0 3 * c_ n=_2 * 0.0000 0 0.0000
2.0 3 * c_ n=_3 * 0.0000 0 0.0000
2.0 2 * c_ n_ * 0.0000 0 0.0000
2.0 2 * c_ na_ * 0.0500 3 0.0000
2.0 2 * c_ np_ * 0.0000 0 0.0000
2.0 2 * c_ o_ * 0.1300 3 0.0000
2.0 2 * c_ p_ * 0.0000 0 0.0000
2.0 2 * c_ s_ * 0.1367 3 0.0000
2.0 2 * c_ si_ * 0.1111 3 0.0000
2.0 2 * cp_ cp_ * 3.0000 2 180.0000
2.0 2 * cp_ ct_ * 0.0000 0 0.0000
2.0 2 * cp_ n3n_ * 0.5000 2 180.0000
2.0 2 * cp_ n=_ * 1.2500 2 180.0000
2.0 3 * cp_ n=_1 * 1.2500 2 180.0000
2.0 3 * cp_ n=_2 * 1.2500 2 180.0000
2.0 3 * cp_ n=_3 * 1.2500 2 180.0000
2.0 2 * cp_ n_ * 2.2500 2 180.0000
2.0 2 * cp_ na_ * 2.2500 2 180.0000
2.0 2 * cp_ np_ * 2.0000 2 180.0000
2.0 2 * cp_ np_ h_ 1.0000 2 180.0000
2.0 2 * cp_ o_ * 1.8000 2 180.0000
2.0 2 * cp_ o_ h_ 0.7500 2 180.0000
2.0 2 * cp_ op_ * 6.0000 2 180.0000
2.0 2 * cp_ p_ * 0.2500 3 0.0000
2.0 2 * cp_ s_ * 1.5000 2 180.0000
2.0 2 * cp_ si_ * 0.1667 3 0.0000
2.0 2 * cp_ sp_ * 6.0000 2 180.0000
2.0 2 * ct_ ct_ * 0.0000 0 0.0000
2.0 2 * ct_ n3n_ * 0.0000 0 0.0000
2.0 2 * ct_ n_ * 0.0000 0 0.0000
2.0 2 * ct_ na_ * 0.0000 0 0.0000
2.0 2 * ct_ np_ * 0.0000 0 0.0000
2.0 2 * ct_ o_ * 0.0000 0 0.0000
2.0 2 * ct_ s_ * 0.0000 0 0.0000
2.0 2 * ct_ si_ * 0.0000 0 0.0000
2.0 2 * n3n_ n3n_ * 0.0500 2 180.0000
2.0 2 * n3n_ n=_ * 0.0500 2 180.0000
2.0 3 * n3n_ n=_1 * 0.0500 2 180.0000
2.0 3 * n3n_ n=_2 * 0.0500 2 180.0000
2.0 3 * n3n_ n=_3 * 0.0500 2 180.0000
2.0 2 * n3n_ n_ * 0.0500 2 180.0000
2.0 2 * n3n_ na_ * 0.0000 0 0.0000
2.0 2 * n3n_ np_ * 0.0500 2 180.0000
2.0 2 * n3n_ o_ * 0.3000 3 0.0000
2.0 2 * n3n_ s_ * 0.3000 2 0.0000
2.0 2 * n3n_ si_ * 0.0500 3 0.0000
2.0 2 * n=_ n=_ * 15.0000 2 180.0000
2.0 2 * n=_ n_ * 0.7500 2 180.0000
2.0 2 * n=_ na_ * 0.0000 0 0.0000
2.0 2 * n=_ np_ * 1.5000 2 180.0000
2.0 2 * n=_ np_ h_ 0.7500 2 180.0000
2.0 2 * n=_ o_ * 0.7000 2 180.0000
2.0 2 * n=_ s_ * 0.7000 2 180.0000
2.0 2 * n=_ si_ * 0.2333 2 180.0000
2.0 3 * n=_1 n=_1 * 1.5000 2 180.0000
2.0 3 * n=_1 n=_2 * 1.5000 2 180.0000
2.0 3 * n=_1 n=_3 * 15.0000 2 180.0000
2.0 3 * n=_1 n_ * 0.7500 2 180.0000
2.0 3 * n=_1 na_ * 0.0000 0 0.0000
2.0 3 * n=_1 np_ * 1.5000 2 180.0000
2.0 3 * n=_1 np_ h_ 0.7500 2 180.0000
2.0 3 * n=_1 o_ * 0.7000 2 180.0000
2.0 3 * n=_1 s_ * 0.7000 2 180.0000
2.0 3 * n=_1 si_ * 0.2333 2 180.0000
2.0 3 * n=_2 n=_2 * 7.5000 2 180.0000
2.0 3 * n=_2 n=_3 * 1.5000 2 180.0000
2.0 3 * n=_2 n_ * 0.7500 2 180.0000
2.0 3 * n=_2 na_ * 0.0000 0 0.0000
2.0 3 * n=_2 np_ * 1.5000 2 180.0000
2.0 3 * n=_2 np_ h_ 0.7500 2 180.0000
2.0 3 * n=_2 o_ * 0.7000 2 180.0000
2.0 3 * n=_2 s_ * 0.7000 2 180.0000
2.0 3 * n=_2 si_ * 0.2333 2 180.0000
2.0 3 * n=_3 n=_3 * 15.0000 2 180.0000
2.0 3 * n=_3 n_ * 0.7500 2 180.0000
2.0 3 * n=_3 na_ * 0.0000 0 0.0000
2.0 3 * n=_3 np_ * 1.5000 2 180.0000
2.0 3 * n=_3 np_ h_ 0.7500 2 180.0000
2.0 3 * n=_3 o_ * 0.7000 2 180.0000
2.0 3 * n=_3 s_ * 0.7000 2 180.0000
2.0 3 * n=_3 si_ * 0.2333 2 180.0000
2.0 2 * n_ n_ * 0.3750 2 180.0000
2.0 2 * n_ na_ * 0.0000 0 0.0000
2.0 2 * n_ np_ * 0.7500 2 180.0000
2.0 2 * n_ np_ h_ 0.3750 2 180.0000
2.0 2 * n_ o_ * 0.5000 2 180.0000
2.0 2 * n_ s_ * 0.5000 2 180.0000
2.0 2 * n_ si_ * 0.0000 0 0.0000
2.0 2 * na_ na_ * 0.2500 3 0.0000
2.0 2 * na_ np_ * 0.0000 0 0.0000
2.0 2 * na_ o_ * 0.0975 3 0.0000
2.0 2 * na_ s_ * 0.0975 3 0.0000
2.0 2 * na_ si_ * 0.0667 3 0.0000
2.0 2 * np_ np_ * 11.0000 2 180.0000
2.0 2 * np_ np_ h_ 5.5000 2 180.0000
2.0 2 * np_ o_ * 1.0000 2 180.0000
2.0 2 h_ np_ o_ * 0.5000 2 180.0000
2.0 2 * np_ op_ * 11.0000 2 180.0000
2.0 2 h_ np_ op_ * 5.5000 2 180.0000
2.0 2 * np_ s_ * 1.0000 2 180.0000
2.0 2 h_ np_ s_ * 0.5000 2 180.0000
2.0 2 * np_ si_ * 0.2500 2 180.0000
2.0 2 h_ np_ si_ * 0.1250 2 180.0000
2.0 2 * np_ sp_ * 10.0000 2 180.0000
2.0 2 h_ np_ sp_ * 5.5000 2 180.0000
2.0 2 * o_ o_ * 1.0000 3 0.0000
2.0 2 * o_ p_ * 0.3750 3 0.0000
2.0 2 * o_ s_ * 1.0000 3 0.0000
2.0 2 * o_ si_ * 0.3333 3 0.0000
2.0 2 * p_ s_ * 0.3750 3 0.0000
2.0 2 * p_ si_ * 0.0000 3 0.0000
2.0 2 * s_ s_ * 5.5000 2 0.0000
2.0 2 * s_ si_ * 0.2333 3 0.0000
2.0 2 * si_ si_ * 0.1667 3 0.0000
#torsion_3 cff91
> E = SUM(n=1,3) { V(n) * [ 1 + cos(n*Phi - Phi0(n)) ] }
!Ver Ref I J K L V(1) Phi1(0) V(2) Phi2(0) V(3) Phi3(0)
!--- --- ----- ----- ----- ----- -------- ------- -------- ------- -------- -------
3.0 10 oah az oah hoa 0.2821 0.0 -0.0644 0.0 0.0752 0.0
3.0 10 oas az oah hoa 0.0574 0.0 -0.3288 0.0 0.1277 0.0
3.0 10 ob az oah hoa -0.7542 0.0 -0.7885 0.0 -0.3199 0.0
3.0 10 oah az oas sz 1.5821 0.0 2.8457 0.0 0.8378 0.0
3.0 10 oas az oas sz -4.8417 0.0 -0.6233 0.0 -1.7530 0.0
3.0 10 ob az oas sz -0.0282 0.0 5.2299 0.0 -1.6555 0.0
3.0 10 oah az ob hb 8.3762 0.0 0.4366 0.0 -0.2767 0.0
3.0 10 oah az ob sz 1.1339 0.0 -0.4378 0.0 0.2658 0.0
3.0 10 oas az ob hb 6.7872 0.0 1.7367 0.0 0.1690 0.0
3.0 10 oas az ob sz -0.5306 0.0 -1.2578 0.0 -0.1954 0.0
3.0 10 ob az ob hb 6.7872 0.0 1.7367 0.0 0.1690 0.0
3.0 10 ob az ob hoa -0.7542 0.0 -0.7885 0.0 -0.3199 0.0
3.0 10 ob az ob sz -0.5306 0.0 -1.2578 0.0 -0.1954 0.0
2.1 8 br c c br 0.0000 0.0 0.0000 0.0 -0.2000 0.0
2.1 8 br c c c 0.0000 0.0 0.0000 0.0 0.1500 0.0
2.1 8 br c c cl 0.0000 0.0 0.0000 0.0 -0.2000 0.0
2.1 8 br c c f 0.0000 0.0 0.0000 0.0 -0.2000 0.0
2.1 8 br c c h 0.0000 0.0 0.0000 0.0 -0.2000 0.0
2.1 8 c c c c 0.0000 0.0 0.0514 0.0 -0.1430 0.0
1.0 1 c c c c 0.1223 0.0 0.0514 0.0 -0.2230 0.0
1.0 1 c c c c- -0.4054 0.0 0.4825 0.0 0.4345 0.0
1.0 1 c c c c= 0.0883 0.0 0.0000 0.0 -0.0198 0.0
1.0 1 c c c c=1 0.0883 0.0 0.0000 0.0 -0.0198 0.0
1.0 1 c c c c=2 0.0883 0.0 0.0000 0.0 -0.0198 0.0
2.1 8 c c c c_0 0.0929 0.0 0.0689 0.0 -0.2466 0.0
2.1 8 c c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 8 c c c cl 0.0000 0.0 0.0000 0.0 0.1500 0.0
2.1 8 c c c f 0.0000 0.0 0.0000 0.0 0.1500 0.0
2.1 8 c c c h 0.0000 0.0 0.0316 0.0 -0.1681 0.0
1.0 1 c c c h 0.0000 0.0 0.0316 0.0 -0.1781 0.0
1.0 1 c c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.0 1 c c c n+ -1.9394 0.0 0.0086 0.0 0.2775 0.0
1.1 1 c c c n= 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.1 1 c c c n=1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.1 1 c c c n=2 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 7 c c c n_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0
1.0 1 c c c na 0.1764 0.0 0.1766 0.0 -0.5206 0.0
1.0 1 c c c o 0.7137 0.0 0.2660 0.0 -0.2545 0.0
2.1 6 c c c o_2 0.0000 0.0 0.0000 0.0 -0.2500 0.0
2.0 5 c c c oz -3.6896 0.0 0.0000 0.0 0.0000 0.0
1.0 1 c c c s -0.7017 0.0 0.0201 0.0 0.1040 0.0
2.2 9 c c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0
1.3 1 c- c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.3 1 c- c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.0 1 c- c c h -1.2767 0.0 0.5949 0.0 0.2379 0.0
1.3 1 c- c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.0 1 c= c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c= c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c= c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c= c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
1.0 1 c=1 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c=1 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c=1 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
1.0 1 c=2 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c=2 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
2.1 8 c_0 c c c_0 -1.2352 0.0 -0.2551 0.0 -0.1335 0.0
1.3 1 c_0 c c c_1 -1.2352 0.0 -0.2551 0.0 -0.1335 0.0
2.1 8 c_0 c c cp 0.0929 0.0 0.0689 0.0 -0.2466 0.0
2.1 8 c_0 c c h -0.1569 0.0 -0.2030 0.0 -0.1599 0.0
1.3 1 c_0 c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 8 c_0 c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0
1.0 1 c_1 c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.3 1 c_1 c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 8 c_1 c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.0 1 c_1 c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.3 1 c_1 c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0
1.3 1 c_1 c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 8 cl c c cl 0.0000 0.0 0.0000 0.0 -0.1000 0.0
2.1 8 cl c c f 0.0000 0.0 0.0000 0.0 -0.1000 0.0
2.1 8 cl c c h 0.0000 0.0 0.0000 0.0 -0.1000 0.0
1.3 1 cp c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.3 1 cp c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.2 9 cp c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0
2.1 8 f c c f 0.0000 0.0 0.0000 0.0 -0.1000 0.0
2.1 8 f c c h 0.0000 0.0 0.0000 0.0 -0.1000 0.0
2.1 8 h c c h -0.1432 0.0 0.0617 0.0 -0.1083 0.0
1.0 1 h c c h -0.2432 0.0 0.0617 0.0 -0.1383 0.0
1.0 1 h c c n -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.0 1 h c c n+ -0.2179 0.0 -0.4127 0.0 -0.1252 0.0
1.1 1 h c c n= -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.1 1 h c c n=1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.1 1 h c c n=2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
2.1 7 h c c n_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0
1.0 1 h c c na -0.2428 0.0 0.4065 0.0 -0.3079 0.0
1.0 1 h c c nr -0.5336 0.0 -0.0444 0.0 -0.1432 0.0
1.0 1 h c c o -0.1435 0.0 0.2530 0.0 -0.0905 0.0
2.1 6 h c c o_2 0.0000 0.0 0.0000 0.0 -0.2500 0.0
2.0 5 h c c oz -3.6896 0.0 0.0000 0.0 0.0000 0.0
1.0 1 h c c s -0.2078 0.0 -0.1060 0.0 -0.3595 0.0
2.2 9 h c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0
1.3 1 n c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0
1.3 1 n c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 7 n_2 c c n_2 0.0000 0.0 0.0060 0.0 -0.1441 0.0
2.1 7 n_2 c c o_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0
1.0 1 na c c na 0.3805 0.0 0.3547 0.0 -0.1102 0.0
1.0 1 o c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0
2.1 6 o_2 c c o_2 -0.6070 0.0 0.0060 0.0 -0.1441 0.0
2.0 5 oz c c oz -0.6070 0.0 0.0060 0.0 -0.1441 0.0
1.0 1 s c c s -1.2002 0.0 -1.2999 0.0 -0.1626 0.0
1.0 1 c c c- o- 1.7311 0.0 1.8510 0.0 -0.1933 0.0
1.0 1 h c c- o- -2.5999 0.0 1.0488 0.0 -0.2089 0.0
1.3 1 n c c- o- 0.0899 0.0 0.1220 0.0 0.0905 0.0
1.0 1 c c c= c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
1.0 1 c c c= c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c= c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c= c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c= h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
1.0 1 c= c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=1 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=2 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 h c c= c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
1.0 1 h c c= c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c= c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c= c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c= h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
1.0 1 c c c=1 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
1.0 1 c c c=1 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=1 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=1 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=1 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
1.0 1 c= c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=1 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=2 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 h c c=1 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
1.0 1 h c c=1 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=1 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=1 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=1 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
1.0 1 c c c=2 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
1.0 1 c c c=2 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=2 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=2 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=2 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
1.0 1 c= c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=1 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=2 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 h c c=2 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
1.0 1 h c c=2 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=2 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=2 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=2 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
2.1 8 c c c_0 c 0.2904 0.0 1.0177 0.0 -0.1085 0.0
2.1 8 c c c_0 cp 0.2904 0.0 1.0177 0.0 -0.1085 0.0
2.1 8 c c c_0 h 0.3055 0.0 0.6703 0.0 -0.2816 0.0
2.1 8 c c c_0 o_1 0.6989 0.0 1.2089 0.0 -0.0445 0.0
2.1 8 cp c c_0 o_1 0.6989 0.0 1.2089 0.0 -0.0445 0.0
2.1 8 h c c_0 c -0.4768 0.0 0.6051 0.0 -0.1205 0.0
2.1 8 h c c_0 cp -0.4768 0.0 0.6051 0.0 -0.1205 0.0
2.1 8 h c c_0 h -0.5265 0.0 0.3627 0.0 -0.1792 0.0
2.1 8 h c c_0 o_1 -0.9975 0.0 0.9060 0.0 -0.0195 0.0
1.0 1 o c c_0 h -0.0390 0.0 1.4052 0.0 0.0757 0.0
1.0 1 o c c_0 o_1 0.6444 0.0 0.7897 0.0 1.0604 0.0
2.1 8 c c c_1 n_2 0.1693 0.0 -0.0090 0.0 -0.0687 0.0
2.1 8 c c c_1 o_1 0.0442 0.0 0.0292 0.0 0.0562 0.0
2.1 8 c c c_1 o_2 1.8341 0.0 2.0603 0.0 -0.0195 0.0
2.1 8 h c c_1 n_2 0.1693 0.0 -0.0090 0.0 -0.0687 0.0
2.1 8 h c c_1 o_1 -0.1804 0.0 0.0012 0.0 0.0371 0.0
2.1 8 h c c_1 o_2 -0.6359 0.0 1.4807 0.0 -0.0438 0.0
1.0 1 n c c_1 n -0.0892 0.0 0.1259 0.0 -0.0884 0.0
1.0 1 n c c_1 o_1 0.0899 0.0 0.1220 0.0 0.0905 0.0
1.3 1 n+ c c_1 n -0.0892 0.0 0.1259 0.0 -0.0884 0.0
1.3 1 n+ c c_1 o_1 0.0899 0.0 0.1220 0.0 0.0905 0.0
1.3 1 c c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.3 1 c c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.5 1 cp c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
2.0 1 h c cp cp -0.2801 0.0 -0.0678 0.0 -0.0122 0.0
1.0 1 h c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.3 1 h c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.0 1 c c n c -0.0017 0.0 -0.0072 0.0 0.0008 0.0
1.0 1 c c n c_1 0.0143 0.0 -0.0132 0.0 0.0091 0.0
1.0 1 c c n h* -0.0483 0.0 -0.0077 0.0 -0.0014 0.0
1.3 1 c- c n c_1 -0.0688 0.0 0.0762 0.0 -0.0618 0.0
1.3 1 c- c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0
1.0 1 c_1 c n c -0.0036 0.0 0.0049 0.0 0.0039 0.0
1.0 1 c_1 c n c_1 -0.0688 0.0 0.0762 0.0 -0.0618 0.0
1.0 1 c_1 c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0
1.0 1 h c n c 0.0406 0.0 0.0354 0.0 -0.1649 0.0
1.0 1 h c n c_1 0.0219 0.0 -0.0260 0.0 0.0714 0.0
1.0 1 h c n h* -0.0148 0.0 -0.0791 0.0 -0.0148 0.0
1.0 1 c c n+ c 0.7077 0.0 -0.3744 0.0 -0.1914 0.0
1.0 1 c c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
1.3 1 c_0 c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
1.3 1 c_1 c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
1.0 1 h c n+ c 0.3624 0.0 0.1012 0.0 -0.2486 0.0
1.0 1 h c n+ h+ -0.2458 0.0 -0.2789 0.0 -0.0294 0.0
1.1 1 c c n= cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
1.1 1 h c n= cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
1.1 1 c c n=1 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
1.1 1 h c n=1 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
1.1 1 c c n=2 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
1.1 1 h c n=2 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
2.1 7 c c n_2 c_1 0.0000 0.0 0.0000 0.0 -0.2263 0.0
2.1 7 c c n_2 c_2 0.0000 0.0 0.0000 0.0 -0.2263 0.0
2.1 7 c c n_2 hn2 0.0000 0.0 0.0000 0.0 -0.3263 0.0
2.1 7 h c n_2 c_1 0.0000 0.0 0.0000 0.0 -0.2263 0.0
2.1 7 h c n_2 c_2 0.0000 0.0 0.0000 0.0 -0.2263 0.0
2.1 7 h c n_2 hn2 0.0000 0.0 0.0000 0.0 -0.3263 0.0
1.0 1 c c na c -0.1406 0.0 0.4168 0.0 0.0150 0.0
1.0 1 c c na h* -1.1506 0.0 -0.6344 0.0 -0.1845 0.0
1.0 1 h c na c 0.1904 0.0 -0.1342 0.0 -0.2460 0.0
1.0 1 h c na h* -0.5187 0.0 -0.4837 0.0 -0.1692 0.0
1.0 1 c c nr c+ -5.4418 0.0 -0.0437 0.0 0.8035 0.0
1.0 1 c c nr h* -5.0724 0.0 -0.4980 0.0 -0.4381 0.0
1.0 1 h c nr c+ 2.8272 0.0 -0.3930 0.0 -0.3847 0.0
1.0 1 h c nr h* 1.2659 0.0 -0.7739 0.0 0.0378 0.0
1.0 1 c c o c -0.5203 0.0 -0.3028 0.0 -0.3450 0.0
1.0 1 c c o c_0 0.1302 0.0 -0.3250 0.0 0.1134 0.0
1.0 1 c c o h* -0.6732 0.0 -0.4778 0.0 -0.1670 0.0
1.0 1 c_0 c o c_0 -1.8534 0.0 0.1981 0.0 0.2423 0.0
1.0 1 h c o c 0.5302 0.0 0.0000 0.0 -0.3966 0.0
1.0 1 h c o c_0 0.9513 0.0 0.1155 0.0 0.0720 0.0
1.4 1 h c o cp 0.9513 0.0 0.1155 0.0 0.0720 0.0
1.0 1 h c o h* 0.1863 0.0 -0.4338 0.0 -0.2121 0.0
2.1 6 c c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.1 7 c c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0
2.1 6 c_1 c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.1 6 h c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.1 7 h c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0
2.0 5 c c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.0 5 h c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.0 5 oz c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0
1.0 1 c c s c -0.5073 0.0 0.0155 0.0 -0.0671 0.0
1.0 1 c c s h -0.4871 0.0 -0.4514 0.0 -0.1428 0.0
1.0 1 c c s s -0.6269 0.0 -0.9598 0.0 -0.4957 0.0
1.0 1 h c s c -0.3338 0.0 -0.0684 0.0 -0.1706 0.0
1.0 1 h c s h -0.5374 0.0 -0.5091 0.0 -0.1361 0.0
1.0 1 h c s s -0.0610 0.0 -0.6387 0.0 -0.3072 0.0
1.0 1 s c s c -1.9835 0.0 -1.9213 0.0 -0.3816 0.0
1.0 1 s c s h -0.0591 0.0 -0.6235 0.0 -0.0788 0.0
2.2 9 c c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 c c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 c c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 c c si si -0.3500 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 cp c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 cp c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 cp c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 cp c si si 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 h c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 h c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 h c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 h c si si 0.0000 0.0 0.0000 0.0 -0.0657 0.0
1.0 4 h c sio c -1.3513 0.0 0.0000 0.0 -0.0580 0.0
1.0 4 h c sio h -0.9301 0.0 0.0000 0.0 -0.1259 0.0
1.0 4 h c sio osi -1.3513 0.0 0.0000 0.0 -0.0580 0.0
1.0 1 nr c+ nr c -0.6197 0.0 3.0539 0.0 0.1861 0.0
1.0 1 nr c+ nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0
1.0 1 c c= c= c 0.0860 0.0 5.1995 0.0 0.0000 0.0
1.0 1 c c= c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c= h 0.0000 0.0 4.8974 0.0 0.0000 0.0
1.0 1 c c= c=1 c 0.0860 0.0 5.1995 0.0 0.0000 0.0
1.0 1 c c= c=1 h 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c=1 c 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c=1 h 0.0000 0.0 4.8974 0.0 0.0000 0.0
1.0 1 c c= c=2 c 0.0860 0.0 5.1995 0.0 0.0000 0.0
1.0 1 c c= c=2 h 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c=2 c 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c=2 h 0.0000 0.0 4.8974 0.0 0.0000 0.0
2.1 8 o_1 c_0 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
1.0 1 o_1 c_0 o c 0.8905 0.0 3.2644 0.0 0.2646 0.0
2.1 8 n_2 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
2.1 6 o_1 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
2.1 6 o_2 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
1.0 1 h c_1 n c_1 0.1907 0.0 1.1212 0.0 0.0426 0.0
1.0 1 n c_1 n h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
1.0 1 o_1 c_1 n c 0.8297 0.0 3.7234 0.0 -0.0495 0.0
1.0 1 o_1 c_1 n c_1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0
1.0 1 o_1 c_1 n h* -1.6938 0.0 2.7386 0.0 -0.3360 0.0
2.1 8 c c_1 n_2 c -0.7532 0.0 2.7392 0.0 0.0907 0.0
2.1 8 c c_1 n_2 hn2 -0.8236 0.0 2.1467 0.0 -0.2142 0.0
2.1 8 cp c_1 n_2 c -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 8 cp c_1 n_2 cp -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 8 cp c_1 n_2 hn2 -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 8 h c_1 n_2 c 0.3345 0.0 2.5838 0.0 -0.4006 0.0
2.1 8 h c_1 n_2 hn2 -0.0078 0.0 2.6186 0.0 -0.0900 0.0
2.1 7 o_1 c_1 n_2 c 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_1 c_1 n_2 cp 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_1 c_1 n_2 hn2 0.0000 0.0 2.0521 0.0 0.0000 0.0
1.0 1 o_1 c_1 o h* -2.7332 0.0 2.9646 0.0 -0.0155 0.0
2.1 8 * c_1 o_2 * -2.5594 0.0 2.2013 0.0 0.0325 0.0
2.1 8 c c_1 o_2 c -2.5594 0.0 2.2013 0.0 0.0325 0.0
2.1 8 c c_1 o_2 ho2 -2.9126 0.0 1.0199 0.0 -0.2077 0.0
2.1 6 c=1 c_1 o_2 ho2 -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 6 cp c_1 o_2 c -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 6 cp c_1 o_2 cp -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 6 cp c_1 o_2 ho2 -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 8 h c_1 o_2 c -0.9993 0.0 0.2131 0.0 -0.4274 0.0
2.1 8 h c_1 o_2 ho2 -1.4540 0.0 0.8387 0.0 -0.4912 0.0
2.1 6 o_1 c_1 o_2 c 0.0000 0.0 2.2089 0.0 0.0000 0.0
2.1 6 o_1 c_1 o_2 cp 0.0000 0.0 2.2089 0.0 0.0000 0.0
2.1 6 o_1 c_1 o_2 ho2 0.0000 0.0 2.2089 0.0 0.0000 0.0
2.1 7 n_2 c_2 n_2 c -1.0632 0.0 1.5632 0.0 0.0000 0.0
2.1 7 n_2 c_2 n_2 cp -1.0632 0.0 1.5632 0.0 0.0000 0.0
2.1 7 n_2 c_2 n_2 hn2 -1.0632 0.0 1.5632 0.0 0.0000 0.0
2.1 7 o_1 c_2 n_2 c 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_1 c_2 n_2 cp 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_1 c_2 n_2 hn2 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_2 c_2 n_2 c -1.7177 0.0 1.8863 0.0 0.0000 0.0
2.1 7 o_2 c_2 n_2 cp -1.7177 0.0 1.8863 0.0 0.0000 0.0
2.1 7 o_2 c_2 n_2 hn2 -1.7177 0.0 1.8863 0.0 0.0000 0.0
2.1 7 n_2 c_2 o_2 c -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 n_2 c_2 o_2 cp -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 n_2 c_2 o_2 ho2 -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 o_1 c_2 o_2 c 0.0000 0.0 1.8099 0.0 0.0000 0.0
2.1 7 o_1 c_2 o_2 cp 0.0000 0.0 1.8099 0.0 0.0000 0.0
2.1 7 o_1 c_2 o_2 ho2 0.0000 0.0 1.8099 0.0 0.0000 0.0
2.1 7 o_2 c_2 o_2 c -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 o_2 c_2 o_2 cp -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 o_2 c_2 o_2 ho2 -2.9522 0.0 2.4047 0.0 0.0000 0.0
1.0 1 c cp cp cp 0.0000 0.0 4.4072 0.0 0.0000 0.0
1.0 1 c cp cp h 0.0000 0.0 1.5590 0.0 0.0000 0.0
1.3 1 c cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0
2.1 8 c_0 cp cp cp 0.0000 0.0 4.6282 0.0 0.0000 0.0
2.1 8 c_0 cp cp h 0.0000 0.0 2.1670 0.0 0.0000 0.0
2.1 6 c_1 cp cp cp 0.0000 0.0 4.6282 0.0 0.0000 0.0
2.1 6 c_1 cp cp h 0.0000 0.0 2.1670 0.0 0.0000 0.0
1.0 1 cp cp cp cp 8.3667 0.0 1.1932 0.0 0.0000 0.0
1.0 1 cp cp cp h 0.0000 0.0 3.9661 0.0 0.0000 0.0
2.1 7 cp cp cp n_2 0.0000 0.0 3.4040 0.0 0.0000 0.0
1.0 1 cp cp cp nh 11.5270 0.0 2.7183 0.0 0.0000 0.0
1.0 1 cp cp cp nn 0.0000 0.0 5.3826 0.0 0.0000 0.0
1.0 1 cp cp cp np 0.0000 0.0 4.7675 0.0 0.0000 0.0
1.0 1 cp cp cp o 0.0000 0.0 4.8498 0.0 0.0000 0.0
2.1 6 cp cp cp o_2 0.0000 0.0 2.5372 0.0 0.0000 0.0
1.0 1 cp cp cp op 0.0000 0.0 10.6923 0.0 0.0000 0.0
2.0 5 cp cp cp oz 0.0000 0.0 4.6282 0.0 0.0000 0.0
3.1 12 cp cp cp p= 0.0000 0.0 5.4768 0.0 0.0000 0.0
2.2 9 cp cp cp si 0.0000 0.0 4.3270 0.0 0.0000 0.0
1.0 1 cp cp cp sp 0.0000 0.0 9.2097 0.0 0.0000 0.0
1.0 1 h cp cp h 0.0000 0.0 1.8769 0.0 0.0000 0.0
2.1 7 h cp cp n_2 0.0000 0.0 3.4040 0.0 0.0000 0.0
1.0 1 h cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0
1.0 1 h cp cp nn 0.0000 0.0 1.3331 0.0 0.0000 0.0
1.0 1 h cp cp np 0.0000 0.0 3.6689 0.0 0.0000 0.0
1.0 1 h cp cp o 0.0000 0.0 1.7234 0.0 0.0000 0.0
2.1 6 h cp cp o_2 0.0000 0.0 2.1670 0.0 0.0000 0.0
1.0 1 h cp cp op 0.0000 0.0 3.3516 0.0 0.0000 0.0
2.0 5 h cp cp oz 0.0000 0.0 2.1670 0.0 0.0000 0.0
3.1 12 h cp cp p= 0.0000 0.0 2.2698 0.0 0.0000 0.0
2.2 9 h cp cp si 0.0000 0.0 1.5093 0.0 0.0000 0.0
1.0 1 h cp cp sp 0.0000 0.0 3.7957 0.0 0.0000 0.0
1.0 1 nh cp cp nh 0.0000 0.0 12.7748 0.0 0.0000 0.0
1.0 1 nh cp cp np 0.0000 0.0 4.8266 0.0 0.0000 0.0
1.0 1 np cp cp np 0.0000 0.0 8.8338 0.0 0.0000 0.0
1.0 1 np cp cp op 0.0000 0.0 9.7415 0.0 0.0000 0.0
1.0 1 np cp cp sp 0.0000 0.0 8.5974 0.0 0.0000 0.0
2.1 7 cp cp n_2 c_1 0.0000 0.0 0.8107 0.0 0.0000 0.0
2.1 7 cp cp n_2 c_2 0.0000 0.0 0.8107 0.0 0.0000 0.0
2.1 7 cp cp n_2 hn2 0.0000 0.0 0.6107 0.0 0.0000 0.0
1.0 1 cp cp nh cp 10.8765 0.0 6.3475 0.0 0.0000 0.0
1.0 1 cp cp nh h* 0.0000 0.0 1.8202 0.0 0.0000 0.0
1.0 1 cp cp nh np 0.0000 0.0 10.7803 0.0 0.0000 0.0
1.0 1 h cp nh cp 0.0000 0.0 3.7848 0.0 0.0000 0.0
1.0 1 h cp nh h* 0.0000 0.0 1.3342 0.0 0.0000 0.0
1.0 1 h cp nh np 0.0000 0.0 4.1751 0.0 0.0000 0.0
1.0 1 nh cp nh cp 0.0000 0.0 23.0443 0.0 0.0000 0.0
1.0 1 nh cp nh h* 0.0000 0.0 7.0570 0.0 0.0000 0.0
1.0 1 np cp nh cp 0.0000 0.0 20.0173 0.0 0.0000 0.0
1.0 1 np cp nh h* 0.0000 0.0 3.5096 0.0 0.0000 0.0
1.0 1 cp cp nn h* 0.0000 0.0 1.2190 0.0 0.0000 0.0
1.0 1 np cp nn h* 0.0000 0.0 2.0184 0.0 0.0000 0.0
1.3 1 c cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0
1.0 1 cp cp np cp 0.0000 0.0 6.8517 0.0 0.0000 0.0
1.0 1 cp cp np nh 0.0000 0.0 5.1942 0.0 0.0000 0.0
1.0 1 cp cp np np 0.0000 0.0 12.0680 0.0 0.0000 0.0
1.0 1 h cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0
1.0 1 h cp np nh 0.0000 0.0 5.2455 0.0 0.0000 0.0
1.0 1 h cp np np 0.0000 0.0 6.3346 0.0 0.0000 0.0
1.0 1 nh cp np cp 0.0000 0.0 9.7830 0.0 0.0000 0.0
1.0 1 nn cp np cp 0.0000 0.0 6.7119 0.0 0.0000 0.0
1.0 1 np cp np cp 0.0000 0.0 7.4664 0.0 0.0000 0.0
1.0 1 op cp np cp 0.0000 0.0 15.3660 0.0 0.0000 0.0
1.0 1 op cp np np 0.0000 0.0 11.8577 0.0 0.0000 0.0
1.0 1 sp cp np cp 0.0000 0.0 13.6743 0.0 0.0000 0.0
1.0 1 sp cp np np 0.0000 0.0 11.5762 0.0 0.0000 0.0
1.4 1 cp cp o c 0.0000 0.0 1.5000 0.0 0.0000 0.0
1.0 1 cp cp o h* -0.6900 0.0 0.5097 0.0 0.0095 0.0
2.1 6 cp cp o_2 c_1 0.0000 0.0 0.4561 0.0 0.0000 0.0
2.1 7 cp cp o_2 c_2 0.0000 0.0 0.4961 0.0 0.0000 0.0
1.0 1 cp cp op cp 0.0000 0.0 27.5402 0.0 0.0000 0.0
1.0 1 h cp op cp 0.0000 0.0 2.6043 0.0 0.0000 0.0
1.0 1 np cp op cp 0.0000 0.0 30.4292 0.0 0.0000 0.0
2.0 5 cp cp oz cz -2.4045 0.0 0.4561 0.0 0.0000 0.0
2.0 5 h cp oz cz 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 12 * cp p= * -0.2717 0.0 1.1901 0.0 0.0000 0.0
3.1 12 cp cp p= h -0.2717 0.0 1.1901 0.0 0.0000 0.0
3.1 12 cp cp p= n= -0.2717 0.0 1.1901 0.0 0.0000 0.0
2.2 9 cp cp si c 0.0000 0.0 0.0000 0.0 -0.0231 0.0
2.2 9 cp cp si h 0.0000 0.0 0.0000 0.0 -0.0231 0.0
2.2 9 cp cp si si 0.0000 0.0 -0.1000 0.0 -0.0231 0.0
1.0 1 cp cp sp cp 0.0000 0.0 31.5576 0.0 0.0000 0.0
1.0 1 h cp sp cp 0.0000 0.0 4.2145 0.0 0.0000 0.0
1.0 1 np cp sp cp 0.0000 0.0 21.1715 0.0 0.0000 0.0
1.1 1 nr cr n= c -7.3589 0.0 0.4643 0.0 -0.1098 0.0
1.1 1 nr cr n=1 c -7.3589 0.0 0.4643 0.0 -0.1098 0.0
1.1 1 nr cr n=2 c -7.3589 0.0 0.4643 0.0 -0.1098 0.0
1.1 1 n= cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
1.1 1 n=1 cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
1.1 1 n=2 cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
1.1 1 nr cr nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0
2.0 5 oo cz oz c -4.2342 0.0 1.8099 0.0 0.0000 0.0
2.0 5 oo cz oz cp -3.4253 0.0 2.3292 0.0 0.0000 0.0
2.0 5 oo cz oz ho2 -3.0147 0.0 1.6536 0.0 0.0000 0.0
2.0 5 oz cz oz c -4.0149 0.0 1.8643 0.0 0.0000 0.0
2.0 5 oz cz oz cp -3.2773 0.0 1.3788 0.0 0.0000 0.0
2.0 5 oz cz oz ho2 -3.0513 0.0 1.4279 0.0 -0.1216 0.0
3.1 12 * n p= * 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 12 h* n p= h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 12 h* n p= n= 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 12 h* n p= o 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 12 * n= p= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0
3.1 12 h* n= p= cl 0.0000 0.0 0.0000 0.0 -0.3500 0.0
3.1 12 h* n= p= cp 0.0000 0.0 0.0000 0.0 -0.3500 0.0
3.1 12 h* n= p= f 0.0000 0.0 0.0000 0.0 -0.3500 0.0
3.1 12 h* n= p= h 0.0000 0.0 0.0000 0.0 -0.3500 0.0
3.1 12 h* n= p= o 0.0000 0.0 0.0000 0.0 -0.3500 0.0
3.1 12 p= n= p= h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 12 p= n= p= n= 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 1 cp nh np cp 0.0000 0.0 14.4766 0.0 0.0000 0.0
1.0 1 h* nh np cp 0.0000 0.0 7.4549 0.0 0.0000 0.0
1.0 1 cp np np cp 0.0000 0.0 13.7232 0.0 0.0000 0.0
3.1 12 * o p= * 5.7083 0.0 2.1176 0.0 0.0000 0.0
3.1 12 h* o p= h 5.7083 0.0 2.1176 0.0 0.0000 0.0
3.1 12 h* o p= n= 5.7083 0.0 2.1176 0.0 0.0000 0.0
3.1 12 h* o p= o 5.7083 0.0 2.1176 0.0 0.0000 0.0
3.0 10 az oas sz oas -4.8417 0.0 -0.6233 0.0 -1.7530 0.0
3.0 10 az oas sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0
3.0 10 az oas sz osh 1.0239 0.0 0.2734 0.0 0.0173 0.0
3.0 10 az oas sz oss 0.2875 0.0 1.0574 0.0 -0.0222 0.0
3.0 10 az ob sz oas -23.4547 0.0 5.3019 0.0 1.7206 0.0
3.0 10 az ob sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0
3.0 10 az ob sz osh -20.7064 0.0 4.3987 0.0 -0.5242 0.0
3.0 10 az ob sz oss -23.4547 0.0 5.3019 0.0 1.7206 0.0
3.0 10 hb ob sz oas -15.3826 0.0 -4.7952 0.0 0.6596 0.0
3.0 10 hb ob sz ob -12.5965 0.0 -5.0843 0.0 0.2414 0.0
3.0 10 hb ob sz osh -12.5965 0.0 -5.0843 0.0 0.2414 0.0
3.0 10 hb ob sz oss -15.3826 0.0 -4.7952 0.0 0.6596 0.0
3.0 10 hos ob sz ob -0.5851 0.0 -1.4467 0.0 -0.3115 0.0
3.0 10 sz ob sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0
3.0 10 hos osh sz oas 1.1145 0.0 -0.4708 0.0 -0.3937 0.0
3.0 10 hos osh sz ob -0.5851 0.0 -1.4467 0.0 -0.3115 0.0
3.0 10 hos osh sz osh 0.4627 0.0 0.1147 0.0 0.0390 0.0
3.0 10 hos osh sz oss 2.3777 0.0 -0.0069 0.0 -0.5244 0.0
1.0 4 h* osi sio c -0.6741 0.0 0.3661 0.0 -0.1008 0.0
1.0 4 h* osi sio h -0.7720 0.0 0.9364 0.0 -0.1169 0.0
1.0 4 h* osi sio osi -0.6741 0.0 0.3661 0.0 -0.1008 0.0
1.0 4 sio osi sio c 0.0000 0.0 0.0000 0.0 -0.1300 0.0
1.0 4 sio osi sio h 0.0000 0.0 0.0000 0.0 -0.1300 0.0
1.0 4 sio osi sio osi 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.0 10 sz oss sz oas -0.3747 0.0 0.3232 0.0 -0.0194 0.0
3.0 10 sz oss sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0
3.0 10 sz oss sz osh -0.2403 0.0 0.1673 0.0 0.0002 0.0
3.0 10 sz oss sz oss -0.3417 0.0 0.0961 0.0 0.1683 0.0
1.0 1 c s s c -1.8578 0.0 -3.8321 0.0 -0.4469 0.0
1.0 1 c s s h -0.4956 0.0 -3.4601 0.0 -0.2482 0.0
1.0 1 h s s h -0.0528 0.0 -3.5171 0.0 -0.2394 0.0
2.2 9 c si si c 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 c si si cp 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 c si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 c si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 cp si si cp 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 cp si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 cp si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 h si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 h si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 si si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0
#wilson_out_of_plane cff91
> E = K * (Chi - Chi0)^2
!Ver Ref I J K L KChi Chi0
!--- --- ----- ----- ----- ----- -------- ---------
1.0 1 nr c+ nr nr 54.4060 0.0000
1.0 1 c c- o- o- 44.1500 0.0000
1.0 1 h c- o- o- 45.7520 0.0000
1.0 1 c c= c c= 2.0568 0.0000
1.0 1 c c= c= h 2.0765 0.0000
1.0 1 c= c= h h 2.8561 0.0000
1.0 1 c c_0 c o_1 38.7949 0.0000
1.0 1 c c_0 cp o_1 38.7949 0.0000
1.0 1 c c_0 h o_1 38.4069 0.0000
1.0 1 c c_0 o o_1 46.9264 0.0000
1.0 1 cp c_0 cp o_1 38.7949 0.0000
1.0 1 cp c_0 h o_1 38.4069 0.0000
1.0 1 h c_0 h o_1 37.8733 0.0000
1.0 1 h c_0 o o_1 45.3800 0.0000
2.1 8 c c_1 n_2 o_1 24.3329 0.0000
2.1 8 c c_1 o_1 o_2 46.9264 0.0000
2.1 8 cp c_1 n_2 o_1 49.3740 0.0000
2.1 6 cp c_1 o_1 o_2 49.3740 0.0000
2.1 7 h c_1 n_2 o_1 23.1691 0.0000
2.1 8 h c_1 o_1 o_2 45.3800 0.0000
2.1 7 n_2 c_2 n_2 o_1 59.3740 0.0000
2.1 7 n_2 c_2 o_1 o_2 49.3740 0.0000
2.1 7 o_1 c_2 o_2 o_2 51.6374 0.0000
2.0 5 c cp cp cp 7.8153 0.0000
1.0 1 c cp cp cp 6.9644 0.0000
1.3 1 c cp cp np 10.4920 0.0000
2.1 6 c_1 cp cp cp 17.0526 0.0000
1.0 1 cp cp cp cp 7.1794 0.0000
3.1 12 cp cp cp h 4.8912 0.0000
1.0 1 cp cp cp h 7.6012 0.0000
2.1 7 cp cp cp n_2 17.0526 0.0000
1.0 1 cp cp cp nh 8.3206 0.0000
1.0 1 cp cp cp nn 10.7855 0.0000
1.0 1 cp cp cp o 13.0421 0.0000
2.1 6 cp cp cp o_2 -8.8126 0.0000
2.0 5 cp cp cp oz 19.8126 0.0000
3.1 12 cp cp cp p= 6.7092 0.0000
2.2 9 cp cp cp si 5.3654 0.0000
1.0 1 cp cp h nh 7.9682 0.0000
1.0 1 cp cp h np 10.4920 0.0000
1.0 1 cp cp h op 8.1654 0.0000
1.0 1 cp cp h sp 5.5684 0.0000
1.0 1 h cp nh nh 10.2877 0.0000
1.0 1 h cp nh np 8.8464 0.0000
1.0 1 h cp np np 14.3802 0.0000
1.0 1 h cp np op 10.8102 0.0000
1.0 1 h cp np sp 7.3414 0.0000
1.0 1 nn cp np np 15.0921 0.0000
1.1 1 n= cr nr nr 54.4060 0.0000
2.0 5 oo cz oz oz 51.6374 0.0000
1.0 1 c n c c_1 0.0000 0.0000
1.0 1 c n c_1 h* 0.0000 0.0000
1.0 1 c_1 n c_1 h* 0.0000 0.0000
1.0 1 c_1 n h* h* 0.0000 0.0000
1.1 1 c n= cr h* 0.3176 0.0000
2.1 8 c n_2 c_1 hn2 -5.3119 0.0000
2.1 7 c n_2 c_2 hn2 -5.3119 0.0000
2.1 8 c_1 n_2 cp hn2 4.4181 0.0000
2.1 8 c_1 n_2 hn2 hn2 -6.5636 0.0000
2.1 7 c_2 n_2 cp hn2 4.4181 0.0000
2.1 7 c_2 n_2 hn2 hn2 -6.5636 0.0000
1.0 1 c na c c 0.0000 0.0000
1.0 1 c na c h* 0.0000 0.0000
1.0 1 c na h* h* 0.0000 0.0000
1.0 1 cp nh cp h* 5.9154 0.0000
1.0 1 cp nh h* np 4.9959 0.0000
1.0 1 cp nn h* h* 0.0000 0.0000
1.0 1 c nr c+ h* 0.3176 0.0000
1.0 1 c+ nr h* h* 1.0035 0.0000
1.1 1 cr nr h* h* 1.0035 0.0000
3.0 10 az ob hb sz 116.0100 3.8934
#wilson_out_of_plane cff91_auto
> E = K * (Chi - Chi0)^2
!Ver Ref I J K L KChi Chi0
!--- --- ----- ----- ----- ----- -------- ---------
2.0 1 * c'_ * * 36.0000 0.0000
2.0 1 * c+_ * * 54.4060 0.0000
2.0 1 * c=_ * * 2.0568 0.0000
2.0 1 * cp_ * * 10.0000 0.0000
2.0 1 * n=_ * * 0.5000 0.0000
2.0 1 * n_ * * 0.1000 0.0000
2.0 1 * na_ * * 0.0000 0.0000
2.0 1 * np_ * * 5.5000 0.0000
2.0 1 * nr_ * * 1.0035 0.0000
2.0 1 * o_ * * 0.0000 0.0000
2.0 1 * p_ * * 0.0000 0.0000
2.0 1 * s_ * * 0.0000 0.0000
#nonbond(9-6) cff91
> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
>
> eps(ij) = 2 sqrt(eps(i) * eps(j)) *
> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
@type r-eps
@combination sixth-power
!Ver Ref I r eps
!--- --- ----- ------------- -----------
2.1 11 Ag 3.0222 4.10020
2.1 11 Al 2.9964 3.32320
2.1 11 Au 3.0177 6.09800
2.0 3 Br 4.2150 0.30500
2.0 3 Cl 3.9150 0.30500
2.1 11 Cr 2.6764 5.80440
2.1 11 Cu 2.6775 3.81870
2.1 11 Fe 2.6595 13.88920
2.1 11 K 4.8858 0.74410
2.1 11 Li 3.2494 0.72140
2.1 11 Mo 2.9184 9.78710
2.1 11 Na 3.9624 0.73800
2.1 11 Ni 2.6105 5.07370
2.1 11 Pb 3.6541 34.18600
2.1 11 Pd 2.8810 6.08460
2.1 11 Pt 2.9034 9.14470
2.1 11 Sn 2.9927 4.84330
2.1 11 W 2.9344 12.04700
2.1 8 ar 3.8400 0.24640
3.0 10 az 0.0001 0.00000
2.1 8 br 4.3000 0.34890
2.0 1 c 4.0100 0.05400
2.0 1 c+ 3.3080 0.12000
2.0 1 c- 3.9080 0.12000
2.1 8 c= 3.9000 0.06400
2.0 1 c= 4.0100 0.06400
2.0 1 c=1 4.0100 0.06400
2.0 1 c=2 4.0100 0.06400
2.0 1 c_0 3.3080 0.12000
2.1 6 c_1 3.8100 0.12000
2.1 7 c_2 3.8100 0.12000
2.1 8 ca+ 3.9800 0.30150
2.1 8 cl 3.9200 0.22470
2.0 1 cp 4.0100 0.06400
2.0 1 cr 3.3080 0.12000
2.0 1 ct 4.0100 0.06400
2.0 5 cz 3.9000 0.06400
2.1 8 f 3.2000 0.05980
2.0 1 h 2.9950 0.02000
2.0 1 h* 1.0980 0.01300
2.0 1 h+ 1.0980 0.01300
3.0 10 hb 1.2149 5.23020
2.1 8 he 2.9000 0.02030
2.1 7 hn2 1.6500 0.01300
2.1 6 ho2 1.1100 0.01300
2.0 5 ho2 1.0100 0.15000
3.0 10 hoa 1.2879 3.68600
3.0 10 hos 2.3541 0.09880
2.2 9 hsi 2.9400 0.02300
2.0 3 i 4.8000 0.40000
2.1 8 kr 4.3000 0.40280
2.0 1 n 4.0700 0.10600
2.0 1 n+ 3.2620 0.06500
3.1 12 n= 3.8000 0.08000
2.0 1 n= 4.1210 0.06200
2.0 1 n=1 4.1210 0.06200
2.0 1 n=2 4.1210 0.06200
2.1 7 n_2 3.6000 0.10600
2.0 1 na 4.0700 0.06500
2.1 8 ne 3.1300 0.07090
2.0 1 nh 4.0700 0.13400
2.0 1 nn 4.0700 0.06500
2.0 1 np 3.5700 0.04100
2.0 1 nr 4.0700 0.10600
2.0 1 nt 3.5700 0.06500
2.1 8 nz 3.7500 0.06500
2.0 1 nz 3.5700 0.06500
2.0 1 o 3.5350 0.24000
2.0 1 o* 3.6080 0.27400
2.0 1 o- 3.5960 0.16700
2.1 8 o= 3.5350 0.06000
2.1 6 o_1 3.3000 0.26700
2.0 1 o_1 3.5350 0.26700
2.1 6 o_2 3.4200 0.24000
3.0 10 oah 3.7245 0.10260
3.0 10 oas 5.2591 0.01290
3.0 10 ob 5.2191 0.01350
2.0 5 oo 3.2000 0.25700
2.0 1 op 3.5350 0.10900
3.0 10 osh 3.4618 0.15910
1.0 4 osi 3.3500 0.24000
3.0 10 oss 3.4506 0.16220
2.0 5 oz 3.3200 0.24000
2.0 3 p 4.2950 0.21500
3.1 12 p= 4.3000 0.21500
2.0 1 s 4.0270 0.07100
2.1 8 s' 4.0270 0.25000
2.0 1 s' 4.0270 0.07100
2.2 9 si 4.4500 0.19000
2.0 3 si 4.4350 0.09500
1.0 4 sio 4.2840 0.07000
2.0 1 sp 4.0270 0.07100
3.0 10 sz 0.0001 0.00000
2.1 8 xe 4.5600 0.45500
#bond-bond cff91
> E = K(b,b') * (R - R0) * (R' - R0')
!Ver Ref I J K K(b,b')
!--- --- ----- ----- ----- --------
3.0 10 oah az oah 16.7944
3.0 10 oah az oas 25.1407
3.0 10 oah az ob 41.5999
3.0 10 oas az oas -108.1740
3.0 10 oas az ob 52.7878
1.0 1 c c c 0.0000
1.0 1 c c c- 16.4650
1.0 1 c c c= 7.7827
1.0 1 c c c=1 7.7827
1.0 1 c c c=2 7.7827
1.0 1 c c c_0 16.1683
2.1 8 c c c_1 5.4199
1.3 1 c c cp 0.0000
1.0 1 c c h 3.3872
1.0 1 c c n 3.5446
1.0 1 c c n+ 16.4280
1.1 1 c c n= 22.7100
1.1 1 c c n=1 22.7100
1.1 1 c c n=2 22.7100
2.1 7 c c n_2 11.1849
1.0 1 c c na 4.6217
1.0 1 c c nr 22.7100
1.0 1 c c o 11.4318
2.1 6 c c o_2 23.2647
1.0 4 c c oz 23.2647
1.0 1 c c s 10.9186
1.0 1 c- c h -1.1701
1.3 1 c- c n 0.0000
1.0 1 c= c c= 3.3730
1.0 1 c= c c=1 3.3730
1.0 1 c= c c=2 3.3730
1.0 1 c= c h 9.9922
1.0 1 c=1 c c=1 3.3730
1.0 1 c=1 c c=2 3.3730
1.0 1 c=1 c h 9.9922
1.0 1 c=2 c c=2 3.3730
1.0 1 c=2 c h 9.9922
1.0 1 c_0 c h 2.2522
1.0 1 c_0 c o 6.2211
2.1 8 c_1 c h 0.7115
1.0 1 c_1 c n -3.8353
1.3 1 c_1 c n+ 0.0000
1.0 1 cp c h 2.9168
1.0 1 h c h 5.3316
1.0 1 h c n 15.2994
1.0 1 h c n+ -1.4797
1.1 1 h c n= 5.6638
1.1 1 h c n=1 5.6638
1.1 1 h c n=2 5.6638
2.1 7 h c n_2 16.1478
1.0 1 h c na 12.4260
1.0 1 h c nr 5.6638
1.0 1 h c o 23.1979
2.1 6 h c o_2 5.6454
1.0 4 h c oz 5.6454
1.0 1 h c s 7.0463
2.2 9 h c si 1.6561
1.0 4 h c sio 6.3820
2.1 6 o_2 c o_2 8.2983
1.0 4 oz c oz 8.2983
1.0 1 s c s -22.3144
1.0 1 nr c+ nr 88.8170
1.0 1 c c- o- 57.8750
1.0 1 h c- o- 55.5960
1.0 1 o- c- o- 166.5900
1.0 1 c c= c 3.3730
1.0 1 c c= c= 17.7913
1.0 1 c c= c=1 17.7913
1.0 1 c c= c=2 17.7913
1.0 1 c c= h 3.4394
1.0 1 c= c= h 10.1047
1.0 1 c=1 c= h 10.1047
1.0 1 c=2 c= h 10.1047
1.0 1 h c= h 4.8506
2.1 8 o- c= o- 170.0000
2.1 8 s' c= s' 120.0000
1.0 1 c c=1 c 3.3730
1.0 1 c c=1 c= 17.7913
1.0 1 c c=1 c=1 17.7913
1.0 1 c c=1 c=2 17.7913
1.0 1 c c=1 h 3.4394
1.0 1 c= c=1 h 10.1047
1.0 1 c=1 c=1 h 10.1047
1.0 1 c=2 c=1 h 10.1047
1.0 1 h c=1 h 4.8506
1.0 1 c c=2 c 3.3730
1.0 1 c c=2 c= 17.7913
1.0 1 c c=2 c=1 17.7913
1.0 1 c c=2 c=2 17.7913
1.0 1 c c=2 h 3.4394
1.0 1 c= c=2 h 10.1047
1.0 1 c=1 c=2 h 10.1047
1.0 1 c=2 c=2 h 10.1047
1.0 1 h c=2 h 4.8506
1.0 1 c c_0 c -7.1992
1.0 1 c c_0 h -6.8198
1.0 1 c c_0 o_1 77.5201
1.0 1 h c_0 h -1.1646
1.0 1 h c_0 o_1 72.7273
1.0 1 o c_0 o_1 210.1813
2.1 8 c c_1 n_2 56.4788
2.1 8 c c_1 o_1 46.0685
2.1 8 c c_1 o_2 19.1069
2.1 8 cp c_1 n_2 69.9445
2.1 6 cp c_1 o_1 116.9445
2.1 6 cp c_1 o_2 69.9445
2.1 8 h c_1 n_2 2.8000
2.1 8 h c_1 o_1 42.1741
2.1 8 h c_1 o_2 33.1111
1.0 1 n c_1 n 25.9530
1.0 1 n c_1 o_1 138.4954
2.1 8 n_2 c_1 o_1 116.9445
2.1 8 n_2 c_1 o_2 84.5263
2.1 6 o_1 c_1 o_2 121.4880
2.1 7 n_2 c_2 n_2 84.5263
2.1 7 n_2 c_2 o_1 115.4645
2.1 7 n_2 c_2 o_2 84.5263
2.1 7 o_1 c_2 o_2 122.4966
2.1 7 o_2 c_2 o_2 83.7102
1.0 1 c cp cp 12.0676
1.3 1 c cp np 0.0000
2.1 6 c_1 cp cp 37.8749
1.0 1 cp cp cp 68.2856
1.0 1 cp cp h 1.0795
2.1 7 cp cp n_2 37.8749
1.0 1 cp cp nh 70.0451
1.0 1 cp cp nn 46.9513
1.0 1 cp cp np 104.8601
1.0 1 cp cp o 48.4754
2.1 6 cp cp o_2 30.3889
1.0 1 cp cp op 80.0290
1.0 4 cp cp oz 30.3889
2.2 9 cp cp si 21.3938
1.0 1 cp cp sp 72.5954
1.0 1 h cp nh 0.8510
1.0 1 h cp np 11.4027
2.1 6 h cp o_2 4.5800
1.0 1 h cp op 2.1806
1.0 4 h cp oz 4.5800
1.0 1 h cp sp -1.0209
1.0 1 nh cp nh 97.2420
1.0 1 nh cp np 124.5049
1.0 1 nn cp np 99.2160
1.0 1 np cp np 125.0057
1.0 1 np cp op 139.6091
1.0 1 np cp sp 123.7272
1.1 1 n= cr nr 116.9445
1.1 1 n=1 cr nr 116.9445
1.1 1 n=2 cr nr 116.9445
1.1 1 nr cr nr 25.9530
1.0 4 oo cz oz 122.4966
1.0 4 oz cz oz 83.7102
1.0 1 c n c -1.4980
1.0 1 c n c_1 12.1186
1.0 1 c n h* -3.4710
1.0 1 c_1 n c_1 25.9530
1.0 1 c_1 n h* -4.3126
1.0 1 h* n h* -0.5655
1.0 1 c n+ c 14.9590
1.0 1 c n+ h+ 8.6951
1.0 1 h+ n+ h+ 2.8266
1.1 1 c n= cr 48.6960
2.1 8 c n_2 c_1 27.8556
2.1 7 c n_2 c_2 27.8556
2.1 7 c n_2 hn2 5.2897
2.1 8 c_1 n_2 cp 41.4233
2.1 8 c_1 n_2 hn2 8.6253
2.1 7 c_2 n_2 cp 41.4233
2.1 7 c_2 n_2 hn2 8.6253
2.1 7 cp n_2 hn2 8.2930
2.1 7 hn2 n_2 hn2 10.2817
1.0 1 c na c -2.1113
1.0 1 c na h* -6.4168
1.0 1 h* na h* -1.8749
1.0 1 cp nh cp 97.2420
1.0 1 cp nh h* 0.5187
1.1 1 cp nh hi 0.5187
1.0 1 cp nh np 99.0082
1.0 1 h* nh np 2.0609
1.1 1 hi nh np 2.0609
1.0 1 cp nn h* 4.5393
1.0 1 h* nn h* -9.9447
1.0 1 cp np cp 125.0057
1.0 1 cp np nh 94.4808
1.0 1 cp np np 140.0177
1.0 1 c nr c+ 48.6960
1.0 1 c nr h* 12.5630
1.0 1 c+ nr h* 15.7970
1.1 1 cr nr h* 0.0000
1.0 1 h* nr h* 1.4574
1.0 1 c o c -7.1131
1.0 1 c o c_0 26.1360
1.0 1 c o h* -9.6879
1.0 1 c_0 o h* -6.2138
1.0 1 cp o h* 20.6577
1.2 1 h* o* h* -9.5000
2.1 6 c o_2 c_1 45.4503
2.1 7 c o_2 c_2 42.0941
2.1 6 c_1 o_2 cp 69.5999
2.1 6 c_1 o_2 ho2 9.5671
2.1 7 c_2 o_2 cp 69.5999
2.1 7 c_2 o_2 ho2 6.9326
3.0 10 az oah hoa 1.0500
3.0 10 az oas sz 33.7345
3.0 10 az ob hb 28.4668
3.0 10 az ob sz 79.6629
3.0 10 hb ob sz -21.7346
1.0 1 cp op cp 109.9080
3.0 10 hos osh sz 8.8125
1.0 4 h* osi sio 6.3820
1.0 4 sio osi sio 41.1143
3.0 10 sz oss sz 178.8840
1.0 4 c oz cz 42.0941
1.0 4 cp oz cz 69.5999
1.0 4 cz oz h 9.8230
1.0 4 cz oz ho2 6.9326
3.1 12 h p= h 20.0000
4.0 13 o p o 0.0000
1.0 1 c s c -22.3144
1.0 1 c s h -0.5700
1.0 1 c s s -3.6612
1.0 1 h s h -0.9847
1.0 1 h s s -0.0556
2.1 8 o- s' o- 40.0000
2.2 9 c si c 3.7419
2.2 9 c si h 3.9264
2.2 9 c si si 2.3030
2.2 9 cp si h 3.9340
2.2 9 h si h 4.6408
2.2 9 h si si 3.5172
2.2 9 si si si 6.0704
1.0 4 c sio c 5.4896
1.0 4 c sio h 4.6016
1.0 4 c sio osi 5.4896
1.0 4 h sio h 2.9645
1.0 4 h sio osi 11.6183
1.0 4 osi sio osi 41.1143
1.0 1 cp sp cp 4.0747
3.0 10 oas sz osh 109.4200
3.0 10 oas sz oss 41.0346
3.0 10 ob sz osh 0.9313
3.0 10 ob sz oss 61.5679
3.0 10 osh sz osh 72.1792
3.0 10 osh sz oss 25.1384
3.0 10 oss sz oss 178.8840
#bond-bond_1_3 cff91
> E = K(b,b') * (R - R0) * (R' - R0')
!Ver Ref I J K L K(b,b')
!--- --- ----- ----- ----- ----- --------
1.0 1 h c cp cp -3.4826
1.0 1 c cp cp cp 2.5085
1.0 1 c cp cp h 0.8743
2.1 8 cp cp cp cp 53.0000
1.0 1 cp cp cp cp -73.6169
1.0 1 cp cp cp h -6.2741
1.0 1 cp cp cp nh -40.3954
1.0 1 cp cp cp nn -9.7999
1.0 1 cp cp cp np -114.6133
1.0 1 cp cp cp o -2.2436
1.0 1 cp cp cp op -73.8410
1.0 1 cp cp cp sp -54.3603
1.0 1 h cp cp h -1.7077
1.0 1 h cp cp nh -6.2449
1.0 1 h cp cp nn -1.0746
1.0 1 h cp cp np 0.7474
1.0 1 h cp cp o 2.0517
1.0 1 h cp cp op -1.7133
1.0 1 h cp cp sp 0.5491
1.0 1 nh cp cp nh -71.6221
1.0 1 nh cp cp np -54.0505
1.0 1 np cp cp np -133.9418
1.0 1 np cp cp op -114.6594
1.0 1 np cp cp sp -87.1462
1.0 1 cp cp nh cp -40.3954
1.0 1 cp cp nh h* -23.4360
1.1 1 cp cp nh hi -23.4360
1.0 1 cp cp nh np -66.7435
1.0 1 h cp nh cp -6.2449
1.0 1 h cp nh h* -1.9118
1.1 1 h cp nh hi -1.9118
1.0 1 h cp nh np -1.3024
1.0 1 nh cp nh cp -71.6221
1.0 1 nh cp nh h* -16.8062
1.1 1 nh cp nh hi -16.8062
1.0 1 np cp nh cp -54.0505
1.0 1 np cp nh h* -33.0647
1.1 1 np cp nh hi -33.0647
1.0 1 cp cp nn h* 4.2366
1.0 1 np cp nn h* -5.1852
1.0 1 cp cp np cp -114.6133
1.0 1 cp cp np nh -66.7435
1.0 1 cp cp np np -149.4151
1.0 1 h cp np cp 0.7474
1.0 1 h cp np nh -1.3024
1.0 1 h cp np np -3.4334
1.0 1 nh cp np cp -54.0505
1.0 1 nn cp np cp 6.4383
1.0 1 np cp np cp -133.9418
1.0 1 op cp np cp -114.6594
1.0 1 op cp np np -101.5242
1.0 1 sp cp np cp -87.1462
1.0 1 sp cp np np -89.5542
1.0 1 cp cp o h* 1.1590
1.0 1 cp cp op cp -73.8410
1.0 1 h cp op cp -1.7133
1.0 1 np cp op cp -114.6594
1.0 1 cp cp sp cp -54.3603
1.0 1 h cp sp cp 0.5491
1.0 1 np cp sp cp -87.1462
1.0 1 cp nh np cp -54.0505
1.0 1 h* nh np cp -33.0647
1.1 1 hi nh np cp -33.0647
1.0 1 cp np np cp -133.9418
#bond-angle cff91
> E = K * (R - R0) * (Theta - Theta0)
!Ver Ref I J K K(b,theta) K(b',theta)
!--- --- ----- ----- ----- ---------- -----------
3.0 10 oah az oah 21.5223
3.0 10 oah az oas 5.5077 45.3577
3.0 10 oah az ob 28.6676 39.7369
3.0 10 oas az oas 72.8961
3.0 10 oas az ob 56.3309 50.5314
1.0 1 c c c 8.0160
1.0 1 c c c* 17.6996 13.7504
1.0 1 c c c- 23.0840 19.1590
1.0 1 c c c= 15.9818 18.9779
1.0 1 c c c=1 15.9818 18.9779
1.0 1 c c c=2 15.9818 18.9779
2.1 8 c c c_1 18.1678 15.8758
1.3 1 c c cp 0.0000 0.0000
1.0 1 c c h 20.7540 11.4210
1.0 1 c c n -5.4790 4.6031
1.0 1 c c n+ 14.0620 49.7730
1.1 1 c c n= 19.2440 59.4220
1.1 1 c c n=1 19.2440 59.4220
1.1 1 c c n=2 19.2440 59.4220
2.1 7 c c n_2 18.3324 46.2073
1.0 1 c c na 6.0876 16.5702
1.0 1 c c nr 19.2440 59.4220
1.0 1 c c o 2.6868 20.4033
2.1 6 c c o_2 23.3920 47.9487
2.0 5 c c oz 23.3920 47.9487
1.0 1 c c s -3.5621 22.3865
1.0 1 c* c h 15.5988 14.6287
1.0 1 c- c h 11.8650 14.9650
1.3 1 c- c n 0.0000 0.0000
1.0 1 c= c c= 8.2266
1.0 1 c= c c=1 8.2266 8.2266
1.0 1 c= c c=2 8.2266 8.2266
1.0 1 c= c h 20.8767 14.2741
1.0 1 c=1 c c=1 8.2266
1.0 1 c=1 c c=2 8.2266 8.2266
1.0 1 c=1 c h 20.8767 14.2741
1.0 1 c=2 c c=2 8.2266
1.0 1 c=2 c h 20.8767 14.2741
1.0 1 c_0 c o -12.1485 6.5577
2.1 8 c_1 c h 12.4632 9.1765
1.0 1 c_1 c n -5.1640 17.3942
1.3 1 c_1 c n+ 0.0000 0.0000
1.0 1 cp c h 26.4608 11.7717
1.0 1 h c h 18.1030
1.0 1 h c n 10.6917 34.8907
1.0 1 h c n+ 15.8820 50.0180
1.1 1 h c n= 6.4066 46.3730
1.1 1 h c n=1 6.4066 46.3730
1.1 1 h c n=2 6.4066 46.3730
2.1 7 h c n_2 12.6574 48.1889
1.0 1 h c na 13.4582 42.4332
1.0 1 h c nr 6.4066 46.3730
1.0 1 h c o 4.6189 55.3270
2.1 6 h c o_2 8.6864 57.4975
2.0 5 h c oz 8.6864 57.4975
1.0 1 h c s 9.3225 44.9874
2.2 9 h c si 16.6908 18.2764
1.0 4 h c sio 14.7189 12.8694
1.0 1 s c s -20.1517
1.0 1 nr c+ nr 60.9880
1.0 1 c c- o- 51.5840 62.0560
1.0 1 h c- o- 36.5860 60.2920
1.0 1 o- c- o- 73.3500
1.0 1 c c= c 4.9578
1.0 1 c c= c= 31.5885 24.2252
1.0 1 c c= c=1 31.5885 24.2252
1.0 1 c c= c=2 31.5885 24.2252
1.0 1 c c= h 17.6452 15.3492
1.0 1 c= c= h 23.3588 19.0592
1.0 1 c=1 c= h 23.3588 19.0592
1.0 1 c=2 c= h 23.3588 19.0592
1.0 1 h c= h 17.9795
1.0 1 c c=1 c 4.9578
1.0 1 c c=1 c= 31.5885 24.2252
1.0 1 c c=1 c=1 31.5885 24.2252
1.0 1 c c=1 c=2 31.5885 24.2252
1.0 1 c c=1 h 17.6452 15.3492
1.0 1 c= c=1 h 23.3588 19.0592
1.0 1 c=1 c=1 h 23.3588 19.0592
1.0 1 c=2 c=1 h 23.3588 19.0592
1.0 1 h c=1 h 17.9795
1.0 1 c c=2 c 4.9578
1.0 1 c c=2 c= 31.5885 24.2252
1.0 1 c c=2 c=1 31.5885 24.2252
1.0 1 c c=2 c=2 31.5885 24.2252
1.0 1 c c=2 h 17.6452 15.3492
1.0 1 c= c=2 h 23.3588 19.0592
1.0 1 c=1 c=2 h 23.3588 19.0592
1.0 1 c=2 c=2 h 23.3588 19.0592
1.0 1 h c=2 h 17.9795
1.0 1 c c_0 c 13.7595
1.0 1 c c_0 h 10.1404 4.8798
1.0 1 c c_0 o_1 31.8455 46.6613
1.0 1 h c_0 h 9.2776
1.0 1 h c_0 o_1 12.4733 63.9355
1.0 1 o c_0 o_1 57.0987 79.4497
2.1 8 c c_1 n_2 25.3712 6.0803
2.1 8 c c_1 o_1 34.9982 37.1298
2.1 8 c c_1 o_2 1.3435 4.6978
2.1 8 cp c_1 n_2 72.8758 76.1093
2.1 6 cp c_1 o_1 72.8758 76.1093
2.1 6 cp c_1 o_2 72.8758 76.1093
2.1 8 h c_1 n_2 22.3253 31.3099
2.1 8 h c_1 o_1 15.2461 49.0551
2.1 8 h c_1 o_2 7.7210 19.8871
1.0 1 n c_1 n 68.0739
1.0 1 n c_1 o_1 62.7124 52.4045
2.1 8 n_2 c_1 o_1 32.8758 46.1093
2.1 6 o_1 c_1 o_2 76.2614 71.8761
2.1 7 n_2 c_2 n_2 49.0875
2.1 7 n_2 c_2 o_1 32.8758 46.1093
2.1 7 n_2 c_2 o_2 32.7624 39.0875
2.1 7 o_1 c_2 o_2 43.6008 31.8533
2.1 7 o_2 c_2 o_2 52.6457
1.0 1 c cp cp 47.0579 31.0771
1.3 1 c cp np 0.0000 0.0000
2.1 6 c_1 cp cp 23.6977 45.8865
1.0 1 cp cp cp 28.8708
1.0 1 cp cp h 20.0033 24.2183
2.1 7 cp cp n_2 35.8865 53.6977
1.0 1 cp cp nh 64.0522 87.1000
1.0 1 cp cp nn 39.4040 73.6548
1.0 1 cp cp np 42.9246 93.4857
1.0 1 cp cp o 58.4790 107.6806
2.1 6 cp cp o_2 49.6672 83.6766
1.0 1 cp cp op 97.6770 187.8282
2.0 5 cp cp oz 49.6672 83.6766
2.2 9 cp cp si 14.5831 23.7679
1.0 1 cp cp sp 98.2635 135.6617
1.0 1 h cp nh 20.9885 28.2335
1.0 1 h cp np 19.5506 39.7430
1.0 1 h cp op 18.9548 46.0338
1.0 1 h cp sp 19.9829 21.5045
1.0 1 nh cp nh 143.5717
1.0 1 nh cp np 105.2357 135.8199
1.0 1 nn cp np 78.2291 53.0190
1.0 1 np cp np 88.0095
1.0 1 np cp op 157.6130 201.2784
1.0 1 np cp sp 158.8190 146.3903
1.1 1 n= cr nr 76.1093 72.8758
1.1 1 n=1 cr nr 76.1093 72.8758
1.1 1 n=2 cr nr 76.1093 72.8758
1.1 1 nr cr nr 68.0739
2.0 5 oo cz oz 73.6008 81.8533
2.0 5 oz cz oz 102.6457
1.0 1 c n c -2.0497
1.0 1 c n c_1 3.7812 14.8633
1.0 1 c n h* 11.8828 5.9339
1.0 1 c_1 n c_1 20.0533
1.0 1 c_1 n h* 29.5743 10.8422
1.0 1 h* n h* 19.8125
1.0 1 c n+ c 23.0930
1.0 1 c n+ h+ 27.8810 6.2182
1.0 1 h+ n+ h+ 10.1080
1.1 1 c n= cr 5.7957 39.5260
1.1 1 c n=1 cr 5.7957 39.5260
1.1 1 c n=2 cr 5.7957 39.5260
2.1 7 c n_2 c_2 24.7740 40.3584
2.1 7 c n_2 hn2 13.8967 10.9972
2.1 7 c_2 n_2 cp 34.7791 24.3705
2.1 7 c_2 n_2 hn2 34.8312 15.0778
2.1 7 cp n_2 hn2 10.4568 12.8217
2.1 7 hn2 n_2 hn2 11.5780
1.0 1 c na c -7.2229
1.0 1 c na h* 31.8096 20.5799
1.0 1 h* na h* 28.0322
1.0 1 cp nh cp 113.4930
1.0 1 cp nh h* 7.7413 4.8660
1.1 1 cp nh hi 7.7413 4.8660
1.0 1 cp nh np 128.9399 188.5399
1.0 1 h* nh np -0.5376 13.6130
1.1 1 hi nh np -0.5376 13.6130
1.0 1 cp nn h* 38.5704 16.5524
1.0 1 h* nn h* 17.1597
1.0 1 cp np cp 111.2194
1.0 1 cp np nh 139.9650 204.4943
1.0 1 cp np np 125.6977 126.6400
1.0 1 c nr c+ 5.7957 39.5260
1.0 1 c nr h* 18.4860 7.8369
1.0 1 c+ nr h* 27.0330 7.9962
1.1 1 cr nr h* 24.8312 15.0778
1.0 1 h* nr h* 8.4895
1.0 1 c o c -2.8112
1.0 1 c o c_0 -16.6748 21.5366
1.0 1 c o h* 28.5800 18.9277
1.0 1 c_0 o h* 29.8208 22.5219
1.0 1 cp o h* 53.8614 23.9224
1.2 1 h* o* h* 22.3500
2.1 6 c o_2 c_1 41.9116 46.4608
2.1 7 c o_2 c_2 32.4816 53.5920
2.1 6 c_1 o_2 cp 64.3958 39.1599
2.1 6 c_1 o_2 ho2 37.9163 21.4364
2.1 7 c_2 o_2 cp 54.3958 39.1599
2.1 7 c_2 o_2 ho2 41.3971 19.6376
3.0 10 az oah hoa 32.5081 25.4496
3.0 10 az oas sz 32.5736 13.0576
3.0 10 az ob hb 8.0309 33.6313
3.0 10 az ob sz -3.0633 51.7087
3.0 10 hb ob sz 32.3573 0.0209
1.0 1 cp op cp 222.4125
3.0 10 hos osh sz 25.8526 52.9983
1.0 4 h* osi sio 18.0902 31.0726
1.0 4 sio osi sio 28.6686
3.0 10 sz oss sz 13.4905
2.0 5 c oz cz 32.4816 53.5920
2.0 5 cp oz cz 39.1599 64.3958
2.0 5 cz oz ho2 41.3971 19.6376
4.0 13 o p o 0.0000
1.0 1 c s c -13.0015
1.0 1 c s h 10.7325 5.1221
1.0 1 c s s -5.3481 13.1766
1.0 1 h s h 7.8128
1.0 1 h s s -4.4794 15.8741
2.2 9 c si c 18.5805
2.2 9 c si h 13.3961 7.4104
2.2 9 c si si 16.9455 11.4377
2.2 9 cp si h 22.5947 8.7811
2.2 9 h si h 9.3467
2.2 9 h si si 5.6630 2.0706
2.2 9 si si si 8.9899
1.0 4 c sio c 4.0414
1.0 4 c sio h 3.3072 7.8353
1.0 4 c sio osi 6.4278 20.5669
1.0 4 h sio h 10.8897
1.0 4 h sio osi 6.4278 20.5669
1.0 4 osi sio osi 23.4380
1.0 4 cp sp cp 187.8084
3.0 10 oas sz osh 31.2369 70.2687
3.0 10 oas sz oss -17.4173 37.4645
3.0 10 ob sz osh 51.9467 96.7731
3.0 10 ob sz oss 15.9469 63.9598
3.0 10 osh sz osh 69.9792
3.0 10 osh sz oss 109.4210 62.4913
3.0 10 oss sz oss 87.3528
#angle-angle cff91
> E = K * (Theta - Theta0) * (Theta' - Theta0')
!Ver Ref I J K L K(theta,theta')
!--- --- ----- ----- ----- ----- ---------------
3.0 10 oah az oah oah 11.3873
3.0 10 oah az oah oas 18.4525
3.0 10 oah az oah ob 9.6474
3.0 10 oas az oah oas 28.5996
3.0 10 oas az oah ob -2.8371
3.0 10 oah az oas oah -1.0313
3.0 10 oah az oas oas 49.3484
3.0 10 oah az oas ob -5.0040
3.0 10 oas az oas ob -7.2623
3.0 10 oah az ob oah 72.3254
3.0 10 oah az ob oas 20.5322
3.0 10 oas az ob oas -3.9236
1.0 1 c c c c -0.1729
1.0 1 c c c c- -7.2391
1.0 1 c c c c_0 -0.4167
1.0 1 c c c h -1.3199
1.0 1 c c c n 0.1524
1.0 1 c c c n+ -6.4251
1.0 1 c c c na 2.1001
1.0 1 c c c o -0.8330
1.0 1 c c c s -0.2564
1.0 1 c- c c h -1.0033
1.3 1 c- c c n -0.8489
1.0 1 c= c c h -1.4639
1.0 1 c_0 c c h -4.5020
1.0 1 c_1 c c h -1.8202
1.0 1 c_1 c c n -0.8489
1.3 1 c_1 c c n+ -0.8489
1.3 1 cp c c h -1.8202
1.0 1 h c c h -0.4825
1.0 1 h c c n -3.3697
1.0 1 h c c n+ 6.0274
1.1 1 h c c n= 1.0909
1.0 1 h c c na 0.5381
1.0 1 h c c nr 1.0909
1.0 1 h c c o 2.5926
1.0 1 h c c s -3.0031
1.0 1 c c c- c -13.2630
1.0 1 c c c- h -0.0414
1.3 1 c c c- n 5.6826
1.0 1 h c c- h -1.8086
1.3 1 h c c- n 0.0575
1.0 1 c c c= h 0.9747
1.0 1 c= c c= h -6.5349
1.0 1 h c c= h -8.2464
1.0 1 c c c_0 c -2.2400
1.0 1 c c c_0 h 0.8378
1.0 1 h c c_0 h -0.3879
1.0 1 h c c_0 o 4.7955
1.0 1 c c c_1 h 2.0403
1.0 1 c c c_1 n 5.6826
1.3 1 c c c_1 n+ 5.6826
1.0 1 h c c_1 h -3.4976
1.0 1 h c c_1 n 0.0575
1.3 1 h c c_1 n+ 0.0575
1.3 1 c c cp h 2.0403
1.0 1 h c cp h 3.0118
1.0 1 c c h c 0.1184
1.0 1 c c h c- 2.4594
1.0 1 c c h c= 4.1941
1.0 1 c c h c_0 1.0992
1.0 1 c c h c_1 1.0827
1.3 1 c c h cp 1.0827
1.0 1 c c h h 0.2738
1.0 1 c c h n -0.8896
1.0 1 c c h n+ 4.2440
1.1 1 c c h n= 2.7533
1.0 1 c c h na 2.4286
1.0 1 c c h nr 2.7533
1.0 1 c c h o 3.9177
1.0 1 c c h s 2.7985
1.0 1 c- c h h 2.7254
1.3 1 c- c h n -1.6511
1.0 1 c= c h c= 0.4530
1.0 1 c= c h h -0.1141
1.0 1 c_0 c h h -1.7653
1.0 1 c_0 c h o -0.4690
1.0 1 c_1 c h h -3.3867
1.0 1 c_1 c h n -1.6511
1.3 1 c_1 c h n+ -1.6511
1.0 1 cp c h h 2.3794
1.0 1 h c h h -0.3157
1.0 1 h c h n 4.2659
1.0 1 h c h n+ 3.5475
1.1 1 h c h n= 1.7680
1.0 1 h c h na 2.4321
1.0 1 h c h nr 1.7680
1.0 1 h c h o 2.4259
1.0 1 h c h s 0.5086
2.2 9 h c h si 0.0000
1.0 1 s c h s 0.4976
1.0 1 c c n c -0.5000
1.3 1 c c n c- 3.9738
1.0 1 c c n c_1 3.9738
1.0 1 c c n h -0.6931
1.3 1 c- c n h 3.0270
1.0 1 c_1 c n h 3.0270
1.0 1 h c n h 2.5621
1.0 1 c c n+ c -4.2781
1.3 1 c c n+ c_1 3.9738
1.0 1 c c n+ h 7.0292
1.3 1 c_1 c n+ h 3.0270
1.0 1 h c n+ h 7.3365
1.1 1 c c n= h -1.3055
1.1 1 h c n= h -2.9474
1.0 1 c c na c 5.9412
1.0 1 c c na h -2.5301
1.0 1 h c na h -3.5496
1.0 1 c c nr h -1.3055
1.0 1 h c nr h -2.9474
1.0 1 c c o c -3.5744
1.0 1 c c o h 0.1689
1.0 1 c_0 c o h -2.9540
1.0 1 h c o h 2.1283
1.0 1 c c s c -0.8766
1.0 1 c c s h -0.0668
1.0 1 h c s h -0.0640
1.0 1 h c s s -1.3396
2.2 9 h c si h 2.2050
1.0 1 nr c+ nr nr 0.0000
1.0 1 o- c- c o- 0.0000
1.0 1 o- c- h o- 0.0000
1.0 1 c c- o- o- 0.0000
1.0 1 h c- o- o- 0.0000
1.0 1 c c= c c= 0.0000
1.0 1 c= c= c h 0.0000
1.0 1 c c= c= c 0.0000
1.0 1 c c= c= h 0.0000
1.0 1 h c= c= h 0.0000
1.0 1 c c= h c= 0.0000
1.0 1 c= c= h h 0.0000
1.0 1 c c_0 c o_1 0.0000
1.0 1 h c_0 c o_1 0.0000
1.0 1 o c_0 c o_1 0.0000
1.0 1 c c_0 h o_1 0.0000
1.0 1 h c_0 h o_1 0.0000
1.0 1 o c_0 h o_1 0.0000
1.0 1 c c_0 o o_1 0.0000
1.0 1 h c_0 o o_1 0.0000
1.0 1 c c_0 o_1 c 0.0000
1.0 1 c c_0 o_1 h 0.0000
1.0 1 c c_0 o_1 o 0.0000
1.0 1 h c_0 o_1 h 0.0000
1.0 1 h c_0 o_1 o 0.0000
1.0 1 n c_1 c o_1 0.0000
1.0 1 n c_1 h o_1 0.0000
1.0 1 c c_1 n o_1 0.0000
1.0 1 h c_1 n o_1 0.0000
1.0 1 n c_1 n o_1 0.0000
1.0 1 c c_1 o_1 n 0.0000
1.0 1 h c_1 o_1 n 0.0000
1.0 1 n c_1 o_1 n 0.0000
1.0 1 cp cp c cp 0.0000
1.3 1 cp cp c np 0.0000
2.1 6 cp cp c_1 cp 5.9863
1.0 1 c cp cp cp 0.0000
1.3 1 c cp cp np 0.0000
1.0 1 cp cp cp cp 0.0000
1.0 1 cp cp cp h 0.0000
1.0 1 cp cp cp nh 0.0000
1.0 1 cp cp cp nn 0.0000
1.0 1 cp cp cp o 0.0000
2.2 9 cp cp cp si 0.0000
1.0 1 h cp cp nh 0.0000
1.0 1 h cp cp np 0.0000
1.0 1 h cp cp op 0.0000
1.0 1 h cp cp sp 0.0000
1.0 1 cp cp h cp 0.0000
1.0 1 cp cp h nh 0.0000
1.0 1 cp cp h np 0.0000
1.0 1 cp cp h op 0.0000
1.0 1 cp cp h sp 0.0000
1.0 1 nh cp h nh 0.0000
1.0 1 nh cp h np 0.0000
1.0 1 np cp h np 0.0000
1.0 1 np cp h op 0.0000
1.0 1 np cp h sp 0.0000
1.0 1 cp cp nh cp 0.0000
1.0 1 cp cp nh h 0.0000
1.0 1 h cp nh nh 0.0000
1.0 1 h cp nh np 0.0000
1.0 1 cp cp nn cp 0.0000
1.0 1 np cp nn np 0.0000
1.3 1 c cp np cp 0.0000
1.0 1 cp cp np h 0.0000
1.0 1 h cp np nh 0.0000
1.0 1 h cp np np 0.0000
1.0 1 h cp np op 0.0000
1.0 1 h cp np sp 0.0000
1.0 1 nn cp np np 0.0000
1.0 1 cp cp o cp 0.0000
1.0 1 cp cp op h 0.0000
1.0 1 h cp op np 0.0000
2.2 9 cp cp si cp 0.0000
1.0 1 cp cp sp h 0.0000
1.0 1 h cp sp np 0.0000
1.1 1 nr cr n= nr 0.0000
1.1 1 n= cr nr nr 0.0000
1.0 1 c n c c_1 -5.1828
1.0 1 c_1 n c h* -3.4515
1.0 1 c n c_1 c 3.7692
1.0 1 c n c_1 h* -1.4745
1.0 1 c_1 n c_1 h* 0.1551
1.0 1 h* n c_1 h* -5.8763
1.0 1 c n h* c_1 -4.1671
1.0 1 c_1 n h* c_1 -1.1643
1.0 1 c_1 n h* h* -2.9106
1.0 1 c n+ c c -1.5155
1.0 1 c n+ c h+ -1.9692
1.0 1 h+ n+ c h+ -3.6257
1.0 1 c n+ h+ c -3.8350
1.0 1 c n+ h+ h+ -2.0310
1.0 1 h+ n+ h+ h+ -1.9852
1.0 1 c na c c 0.4261
1.0 1 c na c h* -10.1289
1.0 1 h* na c h* -9.9147
1.0 1 c na h* c -1.6152
1.0 1 c na h* h* -6.1569
1.0 1 cp nh cp h* 0.0000
1.0 1 h* nh cp np 0.0000
1.0 1 cp nh h* cp 0.0000
1.0 1 cp nh h* np 0.0000
1.0 1 cp nh np h* 0.0000
1.0 1 h* nn cp h* -10.3104
1.0 1 cp nn h* h* -7.6640
1.0 1 c+ nr c h* 0.0000
1.0 1 c nr c+ h* 0.0000
1.0 1 h* nr c+ h* 0.0000
1.1 1 h* nr cr h* 0.0000
1.0 1 c nr h* c+ 0.0000
1.0 1 c+ nr h* h* 0.0000
1.1 1 cr nr h* h* 0.0000
3.0 10 hb ob az sz 58.8895
3.0 10 az ob hb sz 44.4559
3.0 10 az ob sz hb 36.0652
2.2 9 c si c h 3.3827
2.2 9 c si c si 1.3465
2.2 9 h si c h 4.6809
2.2 9 h si c si 0.0000
2.2 9 si si c si -5.6849
2.2 9 h si cp h 0.0000
2.2 9 c si h c 2.7963
2.2 9 c si h h 4.4559
2.2 9 c si h si 3.4758
2.2 9 cp si h h 0.0000
2.2 9 h si h h 2.0665
2.2 9 h si h si 0.0000
2.2 9 si si h si 3.4924
2.2 9 c si si c 2.0805
2.2 9 c si si h -2.9623
2.2 9 c si si si 4.5272
2.2 9 h si si h 1.6082
2.2 9 h si si si 4.1996
3.0 10 osh sz oas osh 22.4453
3.0 10 osh sz oas oss 27.1319
3.0 10 osh sz ob osh 47.3546
3.0 10 osh sz ob oss -10.2665
3.0 10 oas sz osh osh -3.9259
3.0 10 oas sz osh oss -23.2739
3.0 10 ob sz osh osh 11.8717
3.0 10 ob sz osh oss 10.9949
3.0 10 osh sz osh osh 33.2746
3.0 10 osh sz osh oss 58.9474
3.0 10 oss sz osh oss 107.4240
3.0 10 oas sz oss osh 108.6520
3.0 10 ob sz oss osh 18.0153
3.0 10 osh sz oss osh 72.4464
3.0 10 osh sz oss oss 116.6570
3.0 10 oss sz oss oss 9.0179
4.0 13 o p o o 0.0000
#end_bond-torsion_3 cff91
> E = (R - R0) * SUM { V(n) * cos[n*phi] }
! LEFT RIGHT
! ----------------------------- -----------------------------
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
!--- --- ----- ----- ----- ----- ------- ------- ------- ------- ------- -------
1.0 1 c c c c -0.0732 0.0000 0.0000
1.0 1 c c c c- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c c c= -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
1.0 1 c c c c=1 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
1.0 1 c c c c=2 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
1.0 1 c c c c_0 -1.9497 -1.4949 0.1225 -1.5243 -1.0182 -0.2416
1.0 1 c c c c_1 0.0062 -0.0002 0.0036 0.0055 0.0060 -0.0009
1.0 1 c c c h 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219
1.0 1 c c c n 0.0742 0.0105 0.0518 -0.0797 -0.0406 0.0255
1.0 1 c c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 c c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 c c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 c c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c c na 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906
1.0 1 c c c o -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138
1.0 1 c c c s -0.1586 -0.7244 -0.2608 -0.7991 -0.9590 0.5855
1.3 1 c- c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c- c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c- c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c- c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c= c c c= 1.0166 0.0000 0.0446
1.0 1 c= c c c=1 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
1.0 1 c= c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
1.0 1 c= c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
1.0 1 c=1 c c c=1 1.0166 0.0000 0.0446
1.0 1 c=1 c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
1.0 1 c=1 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
1.0 1 c=2 c c c=2 1.0166 0.0000 0.0446
1.0 1 c=2 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
1.0 1 c_0 c c c_0 0.8618 0.7987 0.3127
1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_0 c c h 0.2217 0.4780 -0.0817 0.0870 0.5143 -0.2448
1.3 1 c_0 c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_0 c c o -2.5523 -5.9240 -2.4224 -4.8427 -2.4399 -3.2517
1.0 1 c_1 c c c_1 0.0054 -0.0005 -0.0045
1.3 1 c_1 c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_1 c c h -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755
1.0 1 c_1 c c n -0.1317 -0.1114 -0.1157 -0.1685 -0.1479 -0.1479
1.3 1 c_1 c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c_1 c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 cp c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 cp c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c c h 0.2130 0.3120 0.0777
1.0 1 h c c n -0.0601 -0.3763 -0.1876 0.3022 0.2513 0.4641
1.0 1 h c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 h c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 h c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 h c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c c na 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433
1.0 1 h c c nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c c o 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584
1.0 1 h c c s -0.1526 -0.3710 0.1048 1.0661 0.3298 0.4250
1.3 1 n c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 n c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 na c c na 0.0286 0.0566 -0.0493
1.0 1 o c c o 1.0165 0.7553 -0.4609
1.0 1 s c c s -0.3252 0.5008 0.5191
1.0 1 c c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 n c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c c= c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
1.0 1 c c c= c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
1.0 1 c c c= c=1 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
1.0 1 c c c= c=2 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
1.0 1 c c c= h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
1.0 1 c= c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 c=1 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 c=2 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 h c c= c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
1.0 1 h c c= c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
1.0 1 h c c= c=1 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
1.0 1 h c c= c=2 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
1.0 1 h c c= h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
1.0 1 c c c=1 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
1.0 1 c c c=1 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
1.0 1 c c c=1 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
1.0 1 c= c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 c=1 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 c=2 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 h c c=1 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
1.0 1 h c c=1 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
1.0 1 h c c=1 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
1.0 1 c c c=2 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
1.0 1 c c c=2 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
1.0 1 c c c=2 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
1.0 1 c= c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 c=1 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 c=2 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 h c c=2 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
1.0 1 h c c=2 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
1.0 1 h c c=2 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
1.0 1 c c c_0 c -0.3054 0.5117 0.1196 0.0055 -0.2149 0.1461
1.0 1 c c c_0 h 0.9339 1.2459 0.1801 -0.3141 -0.5118 0.3186
1.0 1 c c c_0 o 0.8660 0.2340 0.2903 2.4127 -1.0894 0.1203
1.0 1 c c c_0 o_1 1.5188 0.8667 0.2685 0.4883 -0.3582 0.3711
1.0 1 h c c_0 c 1.2635 0.7301 0.4455 0.1069 -0.4290 -0.0369
1.0 1 h c c_0 h 0.7414 0.6431 0.3941 0.2593 -0.0896 0.1890
1.0 1 h c c_0 o 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099
1.0 1 h c c_0 o_1 2.9036 0.5307 0.1439 0.0536 -0.2775 0.1463
1.0 1 o c c_0 h 0.1839 0.3790 -0.4879 0.6210 -1.1876 -0.3059
1.0 1 o c c_0 o_1 0.8761 0.3895 -0.5940 3.0121 -2.8208 1.7493
1.0 1 c c c_1 n -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767
1.0 1 c c c_1 o_1 0.2654 0.0503 0.1046 -0.2810 0.0816 -0.1522
1.0 1 h c c_1 n -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834
1.0 1 h c c_1 o_1 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853
1.0 1 n c c_1 n -0.1738 0.0719 -0.5968 -0.0127 0.0194 -0.9570
1.0 1 n c c_1 o_1 -0.0762 0.2614 0.1618 1.0046 -0.3307 0.6519
1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c c cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c cp cp 1.3997 0.7756 0.0000 -0.5835 1.1220 0.3978
1.3 1 h c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c n c -0.1252 -0.1130 -0.0771 -0.0819 -0.0073 -0.0932
1.0 1 c c n c_1 -0.2033 0.0035 0.0560 -0.1245 -0.9369 0.7781
1.0 1 c c n h* 0.1320 0.0015 0.1324 -0.0992 -0.0727 -0.4139
1.3 1 c- c n c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c- c n h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_1 c n c 0.0667 -0.0791 -0.0926 0.0182 -0.0906 -0.0804
1.0 1 c_1 c n c_1 -0.1788 0.2144 -0.2799 -0.4449 0.4259 -0.4353
1.0 1 c_1 c n h* 0.1092 0.3359 0.0922 0.9007 0.2966 0.0585
1.0 1 h c n c -1.3479 0.7998 0.6752 0.1251 0.3245 -0.0745
1.0 1 h c n c_1 -0.3667 0.8197 0.1335 0.2292 1.1732 -0.0580
1.0 1 h c n h* -0.8983 0.2826 0.0881 -0.4894 0.1644 0.3105
1.0 1 c c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 c c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 h c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 c c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 h c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 c c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 h c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c na c 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079
1.0 1 c c na h* -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112
1.0 1 h c na c -0.5892 0.7140 0.3505 0.0628 0.0873 -0.0882
1.0 1 h c na h* -1.1685 0.9266 -0.0993 0.0850 0.3061 0.2104
1.0 1 c c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c o c -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576
1.0 1 c c o c_0 -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728
1.0 1 c c o h* -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025
1.0 1 c_0 c o c_0 -0.2051 -0.3586 0.5647 0.0112 1.3736 0.6835
1.0 1 h c o c -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408
1.0 1 h c o c_0 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473
1.0 1 h c o h* -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000
1.0 1 c c s c -0.2542 -0.7984 -0.6525 -0.3047 -0.0109 -0.3763
1.0 1 c c s h 0.1026 0.0936 -0.0404 -0.3008 0.0606 0.4501
1.0 1 c c s s -0.0989 -0.1548 -0.1585 0.1090 -0.4514 -0.2840
1.0 1 h c s c -0.4100 0.0668 0.4187 0.2592 -0.0166 0.1306
1.0 1 h c s h 0.4376 0.2001 -1.0696 0.2902 0.0695 0.1726
1.0 1 h c s s 0.0538 -0.3336 0.3458 0.0339 0.7691 -0.2377
1.0 1 s c s c 0.1282 -0.1663 0.1418 0.1282 -0.1663 0.1418
1.0 1 s c s h -0.0051 -0.0077 0.0332 0.0477 -0.0121 0.0282
1.0 1 nr c+ nr c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 nr c+ nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c= c= c -0.5916 0.0000 -0.5440
1.0 1 c c= c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
1.0 1 h c= c= h 0.7129 0.5161 0.0000
1.0 1 c c= c=1 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440
1.0 1 c c= c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
1.0 1 h c= c=1 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000
1.0 1 h c= c=1 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000
1.0 1 c c= c=2 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440
1.0 1 c c= c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
1.0 1 h c= c=2 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000
1.0 1 h c= c=2 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000
1.0 1 c c=1 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
1.0 1 c c=1 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
1.0 1 h c=1 c=2 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000
1.0 1 c c=2 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
1.0 1 c c_0 o c 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831
1.0 1 c c_0 o h* -2.0773 0.1649 0.3832 -0.4052 -3.0652 1.3562
1.0 1 h c_0 o c -1.6774 1.7552 0.8319 1.5173 -1.5292 1.4230
1.0 1 h c_0 o h* -1.8839 1.7260 -0.3706 -0.4431 -0.0596 0.3788
1.0 1 o_1 c_0 o c -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426
1.0 1 o_1 c_0 o h* -8.0054 3.3904 1.6447 1.7711 -2.7508 -2.6099
1.0 1 c c_1 n c 0.0933 -0.4631 0.2883 0.2299 -0.1141 -0.1424
1.0 1 c c_1 n h* -0.6979 0.5619 0.4212 0.6413 0.1676 0.1440
1.0 1 h c_1 n c -0.5926 -0.0045 0.1486 -0.5331 0.5728 -0.0646
1.0 1 h c_1 n c_1 0.1143 0.1475 0.1538 -0.2108 -0.4200 -0.2274
1.0 1 h c_1 n h* -0.2569 0.4785 0.3565 0.0984 0.5577 0.1172
1.0 1 n c_1 n h* 0.0769 -0.5294 -0.0042 -0.4880 -0.7127 0.1319
1.0 1 o_1 c_1 n c 0.1226 -2.1326 0.5581 0.1598 0.7253 -0.1007
1.0 1 o_1 c_1 n c_1 -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666
1.0 1 o_1 c_1 n h* -0.7604 -2.6431 1.2467 0.1214 0.1936 0.0816
1.0 1 c cp cp cp 0.0000 0.2421 0.0000 0.0000 -0.6918 0.0000
1.0 1 c cp cp h 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000
1.3 1 c cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 cp cp cp cp -0.1185 6.3204 0.0000
1.0 1 cp cp cp h 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000
1.0 1 cp cp cp nh -10.5196 -4.0642 0.0000 24.2413 -1.8113 0.0000
1.0 1 cp cp cp nn 0.0000 -6.5404 0.0000 0.0000 -7.3477 0.0000
1.0 1 cp cp cp np 0.0000 6.2672 0.0000 0.0000 -6.2992 0.0000
1.0 1 cp cp cp o 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000
1.0 1 cp cp cp op 0.0000 -30.5414 0.0000 0.0000 -19.3285 0.0000
1.0 1 cp cp cp sp 0.0000 -30.7924 0.0000 0.0000 -24.8529 0.0000
1.0 1 h cp cp h 0.0000 -0.6890 0.0000
1.0 1 h cp cp nh 0.0000 -1.8838 0.0000 0.0000 -4.1027 0.0000
1.0 1 h cp cp nn 0.0000 -2.6482 0.0000 0.0000 -1.6402 0.0000
1.0 1 h cp cp np 0.0000 -1.2311 0.0000 0.0000 -1.9352 0.0000
1.0 1 h cp cp o 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000
1.0 1 h cp cp op 0.0000 -2.2536 0.0000 0.0000 -5.7259 0.0000
1.0 1 h cp cp sp 0.0000 -2.0724 0.0000 0.0000 -0.6978 0.0000
1.0 1 nh cp cp nh 0.0000 1.0731 0.0000
1.0 1 nh cp cp np 0.0000 15.4529 0.0000 0.0000 -11.7968 0.0000
1.0 1 np cp cp np 0.0000 3.3210 0.0000
1.0 1 np cp cp op 0.0000 -29.5950 0.0000 0.0000 -16.2318 0.0000
1.0 1 np cp cp sp 0.0000 -27.7459 0.0000 0.0000 -17.3693 0.0000
1.0 1 cp cp nh cp 7.8553 -6.9841 0.0000 3.8492 -3.6376 0.0000
1.0 1 cp cp nh h* 0.0000 0.5529 0.0000 0.0000 1.4827 0.0000
1.1 1 cp cp nh hi 0.0000 0.5529 0.0000 0.0000 1.4827 0.0000
1.0 1 cp cp nh np 0.0000 -13.9860 0.0000 0.0000 -2.4583 0.0000
1.0 1 h cp nh cp 0.0000 -2.5423 0.0000 0.0000 -7.1818 0.0000
1.0 1 h cp nh h* 0.0000 -1.3013 0.0000 0.0000 0.5984 0.0000
1.1 1 h cp nh hi 0.0000 -1.3013 0.0000 0.0000 0.5984 0.0000
1.0 1 h cp nh np 0.0000 -5.0676 0.0000 0.0000 -5.0077 0.0000
1.0 1 nh cp nh cp 0.0000 -6.0684 0.0000 0.0000 -6.0684 0.0000
1.0 1 nh cp nh h* 0.0000 -4.6086 0.0000 0.0000 -0.2994 0.0000
1.1 1 nh cp nh hi 0.0000 -4.6086 0.0000 0.0000 -0.2994 0.0000
1.0 1 np cp nh cp 0.0000 -7.2477 0.0000 0.0000 8.5617 0.0000
1.0 1 np cp nh h* 0.0000 5.5530 0.0000 0.0000 -1.0387 0.0000
1.1 1 np cp nh hi 0.0000 5.5530 0.0000 0.0000 -1.0387 0.0000
1.0 1 cp cp nn h* 0.0000 -3.7281 0.0000 0.0000 0.2849 0.0000
1.0 1 np cp nn h* 0.0000 -2.7288 0.0000 0.0000 -0.7643 0.0000
1.3 1 c cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 cp cp np cp 0.0000 1.9805 0.0000 0.0000 -6.3497 0.0000
1.0 1 cp cp np nh 0.0000 -11.5905 0.0000 0.0000 0.0442 0.0000
1.0 1 cp cp np np 0.0000 -6.3092 0.0000 0.0000 -7.0651 0.0000
1.0 1 h cp np cp 0.0000 -1.0221 0.0000 0.0000 -4.8509 0.0000
1.0 1 h cp np nh 0.0000 -2.4778 0.0000 0.0000 -2.6683 0.0000
1.0 1 h cp np np 0.0000 -0.8462 0.0000 0.0000 -6.5512 0.0000
1.0 1 nh cp np cp 0.0000 -8.2237 0.0000 0.0000 -13.8845 0.0000
1.0 1 nn cp np cp 0.0000 -0.1327 0.0000 0.0000 -5.7542 0.0000
1.0 1 np cp np cp 0.0000 -3.6669 0.0000 0.0000 -3.6669 0.0000
1.0 1 op cp np cp 0.0000 0.5426 0.0000 0.0000 -32.3259 0.0000
1.0 1 op cp np np 0.0000 -9.7987 0.0000 0.0000 -29.4681 0.0000
1.0 1 sp cp np cp 0.0000 -4.0502 0.0000 0.0000 -43.8459 0.0000
1.0 1 sp cp np np 0.0000 -2.8184 0.0000 0.0000 -37.3597 0.0000
1.0 1 cp cp o h* 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323
1.0 1 cp cp op cp 0.0000 -10.4096 0.0000 0.0000 -22.4567 0.0000
1.0 1 h cp op cp 0.0000 -4.3953 0.0000 0.0000 -6.7824 0.0000
1.0 1 np cp op cp 0.0000 -6.6177 0.0000 0.0000 -19.1321 0.0000
1.0 1 cp cp sp cp 0.0000 -9.1100 0.0000 0.0000 -18.7776 0.0000
1.0 1 h cp sp cp 0.0000 -3.7649 0.0000 0.0000 -2.0958 0.0000
1.0 1 np cp sp cp 0.0000 31.4198 0.0000 0.0000 -20.9832 0.0000
1.1 1 nr cr n= c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 nr cr n=1 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 nr cr n=2 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 n= cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 n=1 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 n=2 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 cp nh np cp 0.0000 -6.2085 0.0000 0.0000 -3.9886 0.0000
1.0 1 h* nh np cp 0.0000 5.5956 0.0000 0.0000 -5.2773 0.0000
1.1 1 hi nh np cp 0.0000 5.5956 0.0000 0.0000 -5.2773 0.0000
1.0 1 cp np np cp 0.0000 -7.7834 0.0000
1.0 1 c s s c -0.0160 0.0642 -0.0775
1.0 1 c s s h 0.2475 0.6411 0.2772 0.0526 0.2152 0.0004
1.0 1 h s s h -0.0171 0.5036 0.0749
#middle_bond-torsion_3 cff91
> E = (R - R0) *
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
!Ver Ref I J K L F(1) F(2) F(3)
!--- --- ----- ----- ----- ----- ------- ------- -------
1.0 1 c c c c -17.7870 -7.1877 0.0000
1.0 1 c c c c- -15.9260 -5.9318 -2.5361
1.0 1 c c c c= -2.2408 0.0000 -5.4870
1.0 1 c c c c=1 -2.2408 0.0000 -5.4870
1.0 1 c c c c=2 -2.2408 0.0000 -5.4870
1.0 1 c c c c_0 -11.4432 -4.0489 -1.6027
2.1 8 c c c c_1 -1.5945 0.2267 -0.6911
1.0 1 c c c h -14.8790 -3.6581 -0.3138
1.0 1 c c c n -4.2324 -3.3023 -1.3244
1.0 1 c c c n+ -8.4467 -6.1110 -2.7141
1.1 1 c c c n= 0.0000 0.0000 0.0000
1.1 1 c c c n=1 0.0000 0.0000 0.0000
1.1 1 c c c n=2 0.0000 0.0000 0.0000
1.0 1 c c c na -15.4174 -7.3055 -1.0749
1.0 1 c c c o -21.8842 -7.6764 -0.6868
1.0 1 c c c s -4.2593 -5.6468 -3.3835
1.3 1 c- c c c_1 0.0000 0.0000 0.0000
1.3 1 c- c c cp 0.0000 0.0000 0.0000
1.0 1 c- c c h -13.6420 -0.8843 0.2118
1.3 1 c- c c n 0.0000 0.0000 0.0000
1.0 1 c= c c c= -0.3546 0.0000 0.0483
1.0 1 c= c c c=1 -0.3546 0.0000 0.0483
1.0 1 c= c c c=2 -0.3546 0.0000 0.0483
1.0 1 c= c c h -5.0113 0.0000 0.5895
1.0 1 c=1 c c c=1 -0.3546 0.0000 0.0483
1.0 1 c=1 c c c=2 -0.3546 0.0000 0.0483
1.0 1 c=1 c c h -5.0113 0.0000 0.5895
1.0 1 c=2 c c c=2 -0.3546 0.0000 0.0483
1.0 1 c=2 c c h -5.0113 0.0000 0.5895
1.0 1 c_0 c c c_0 -1.9504 -1.9061 1.9001
1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000
1.0 1 c_0 c c h -10.0179 -2.8145 0.1665
1.3 1 c_0 c c n 0.0000 0.0000 0.0000
1.0 1 c_0 c c o -13.0271 -8.7622 -5.6084
1.0 1 c_1 c c c_1 1.4759 0.5852 -0.1863
1.3 1 c_1 c c cp 0.0000 0.0000 0.0000
2.1 8 c_1 c c h -3.5039 1.2458 -0.7610
1.0 1 c_1 c c n -1.2216 -4.0706 -3.3973
1.3 1 c_1 c c o 0.0000 0.0000 0.0000
1.3 1 c_1 c c s 0.0000 0.0000 0.0000
1.3 1 cp c c h 0.0000 0.0000 0.0000
1.3 1 cp c c n 0.0000 0.0000 0.0000
1.0 1 h c c h -14.2610 -0.5322 -0.4864
1.0 1 h c c n -4.1028 -0.5941 -0.0470
1.0 1 h c c n+ -9.8826 -3.7138 -0.1022
1.1 1 h c c n= -3.5152 -2.2975 -1.2765
1.1 1 h c c n=1 -3.5152 -2.2975 -1.2765
1.1 1 h c c n=2 -3.5152 -2.2975 -1.2765
1.0 1 h c c na -10.4959 -0.7647 -0.0545
1.0 1 h c c nr -3.5152 -2.2975 -1.2765
1.0 1 h c c o -16.7975 -1.2296 -0.2750
1.0 1 h c c s -5.7537 -2.0104 0.2813
1.3 1 n c c o 0.0000 0.0000 0.0000
1.3 1 n c c s 0.0000 0.0000 0.0000
1.0 1 na c c na -3.3497 1.0143 -3.0062
1.0 1 o c c o -17.2585 -3.6157 -0.8364
1.0 1 s c c s 1.7001 -3.3479 -0.8067
1.0 1 c c c- o- 0.6798 0.9388 -1.8478
1.0 1 h c c- o- -5.7009 0.7758 -0.4090
1.3 1 n c c- o- 0.0000 0.0000 0.0000
1.0 1 c c c= c 0.5332 0.0000 -3.2287
1.0 1 c c c= c= -2.1444 0.0000 -0.1038
1.0 1 c c c= c=1 -2.1444 0.0000 -0.1038
1.0 1 c c c= c=2 -2.1444 0.0000 -0.1038
1.0 1 c c c= h 1.2814 0.0000 -1.1022
1.0 1 c= c c= c= -1.6681 0.0000 -0.9939
1.0 1 c= c c= c=1 -1.6681 0.0000 -0.9939
1.0 1 c= c c= c=2 -1.6681 0.0000 -0.9939
1.0 1 c= c c= h 2.9454 0.0000 -0.2084
1.0 1 c=1 c c= c= -1.6681 0.0000 -0.9939
1.0 1 c=1 c c= c=1 -1.6681 0.0000 -0.9939
1.0 1 c=1 c c= c=2 -1.6681 0.0000 -0.9939
1.0 1 c=1 c c= h 2.9454 0.0000 -0.2084
1.0 1 c=2 c c= c= -1.6681 0.0000 -0.9939
1.0 1 c=2 c c= c=1 -1.6681 0.0000 -0.9939
1.0 1 c=2 c c= c=2 -1.6681 0.0000 -0.9939
1.0 1 c=2 c c= h 2.9454 0.0000 -0.2084
1.0 1 h c c= c 1.8427 0.0000 -0.2743
1.0 1 h c c= c= -1.5727 0.0000 0.6565
1.0 1 h c c= c=1 -1.5727 0.0000 0.6565
1.0 1 h c c= c=2 -1.5727 0.0000 0.6565
1.0 1 h c c= h 1.8730 0.0000 -0.3702
1.0 1 c c c=1 c 0.5332 0.0000 -3.2287
1.0 1 c c c=1 c= -2.1444 0.0000 -0.1038
1.0 1 c c c=1 c=1 -2.1444 0.0000 -0.1038
1.0 1 c c c=1 c=2 -2.1444 0.0000 -0.1038
1.0 1 c c c=1 h 1.2814 0.0000 -1.1022
1.0 1 c= c c=1 c= -1.6681 0.0000 -0.9939
1.0 1 c= c c=1 c=1 -1.6681 0.0000 -0.9939
1.0 1 c= c c=1 c=2 -1.6681 0.0000 -0.9939
1.0 1 c= c c=1 h 2.9454 0.0000 -0.2084
1.0 1 c=1 c c=1 c= -1.6681 0.0000 -0.9939
1.0 1 c=1 c c=1 c=1 -1.6681 0.0000 -0.9939
1.0 1 c=1 c c=1 c=2 -1.6681 0.0000 -0.9939
1.0 1 c=1 c c=1 h 2.9454 0.0000 -0.2084
1.0 1 c=2 c c=1 c= -1.6681 0.0000 -0.9939
1.0 1 c=2 c c=1 c=1 -1.6681 0.0000 -0.9939
1.0 1 c=2 c c=1 c=2 -1.6681 0.0000 -0.9939
1.0 1 c=2 c c=1 h 2.9454 0.0000 -0.2084
1.0 1 h c c=1 c 1.8427 0.0000 -0.2743
1.0 1 h c c=1 c= -1.5727 0.0000 0.6565
1.0 1 h c c=1 c=1 -1.5727 0.0000 0.6565
1.0 1 h c c=1 c=2 -1.5727 0.0000 0.6565
1.0 1 h c c=1 h 1.8730 0.0000 -0.3702
1.0 1 c c c=2 c 0.5332 0.0000 -3.2287
1.0 1 c c c=2 c= -2.1444 0.0000 -0.1038
1.0 1 c c c=2 c=1 -2.1444 0.0000 -0.1038
1.0 1 c c c=2 c=2 -2.1444 0.0000 -0.1038
1.0 1 c c c=2 h 1.2814 0.0000 -1.1022
1.0 1 c= c c=2 c= -1.6681 0.0000 -0.9939
1.0 1 c= c c=2 c=1 -1.6681 0.0000 -0.9939
1.0 1 c= c c=2 c=2 -1.6681 0.0000 -0.9939
1.0 1 c= c c=2 h 2.9454 0.0000 -0.2084
1.0 1 c=1 c c=2 c= -1.6681 0.0000 -0.9939
1.0 1 c=1 c c=2 c=1 -1.6681 0.0000 -0.9939
1.0 1 c=1 c c=2 c=2 -1.6681 0.0000 -0.9939
1.0 1 c=1 c c=2 h 2.9454 0.0000 -0.2084
1.0 1 c=2 c c=2 c= -1.6681 0.0000 -0.9939
1.0 1 c=2 c c=2 c=1 -1.6681 0.0000 -0.9939
1.0 1 c=2 c c=2 c=2 -1.6681 0.0000 -0.9939
1.0 1 c=2 c c=2 h 2.9454 0.0000 -0.2084
1.0 1 h c c=2 c 1.8427 0.0000 -0.2743
1.0 1 h c c=2 c= -1.5727 0.0000 0.6565
1.0 1 h c c=2 c=1 -1.5727 0.0000 0.6565
1.0 1 h c c=2 c=2 -1.5727 0.0000 0.6565
1.0 1 h c c=2 h 1.8730 0.0000 -0.3702
1.0 1 c c c_0 c -23.1690 -7.7081 -2.7448
1.0 1 c c c_0 h -21.9419 -7.2083 -2.8155
1.0 1 c c c_0 o_1 -24.0688 11.6419 -2.4192
1.0 1 h c c_0 c -16.9266 -6.1382 0.9282
1.0 1 h c c_0 h -15.5201 -4.9674 0.8183
1.0 1 h c c_0 o_1 -17.9965 9.9861 1.0989
1.0 1 o c c_0 h -0.5846 2.8755 3.8323
1.0 1 o c c_0 o_1 -5.3484 7.4360 -6.7454
2.1 8 c c c_1 n_2 -2.0061 -1.5432 1.9095
2.1 8 c c c_1 o_1 0.3388 -0.1096 0.1219
2.1 8 c c c_1 o_2 -17.3280 -5.7900 -3.2114
2.1 8 h c c_1 n_2 0.2296 -0.4149 0.8003
2.1 8 h c c_1 o_1 0.2359 0.9139 0.9594
2.1 8 h c c_1 o_2 -13.7686 -2.5959 1.1934
1.0 1 n c c_1 n -4.3657 -2.2332 -5.4979
1.0 1 n c c_1 o_1 -4.5035 4.8982 0.4274
1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000
1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000
1.3 1 c c cp cp 0.0000 0.0000 0.0000
1.3 1 c c cp np 0.0000 0.0000 0.0000
1.0 1 h c cp cp -5.5679 1.4083 0.3010
1.3 1 h c cp np 0.0000 0.0000 0.0000
1.0 1 c c n c -4.7070 -1.0555 -2.9844
1.0 1 c c n c_1 -3.9501 -0.4002 -0.6798
1.0 1 c c n h* -3.5406 -3.3866 0.0352
1.3 1 c- c n c_1 0.0000 0.0000 0.0000
1.3 1 c- c n h* 0.0000 0.0000 0.0000
1.0 1 c_1 c n c 1.2610 -3.5631 -3.0902
1.0 1 c_1 c n c_1 -4.7439 -5.1049 -5.4294
1.0 1 c_1 c n h* -1.4517 4.0426 -0.5276
1.0 1 h c n c -2.2930 0.3254 0.9658
1.0 1 h c n c_1 -0.6899 -2.2646 1.1579
1.0 1 h c n h* -1.1752 2.8058 0.8083
1.0 1 c c n+ c 6.2579 -5.0818 6.0511
1.0 1 c c n+ h+ -0.5922 -1.2262 0.4264
1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000
1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000
1.0 1 h c n+ c 0.7630 2.6303 -2.5974
1.0 1 h c n+ h+ -0.6980 0.8910 -0.1895
1.1 1 c c n= cr -1.4041 0.0273 3.4079
1.1 1 h c n= c= 5.1711 0.3481 -1.7808
1.1 1 c c n=1 cr -1.4041 0.0273 3.4079
1.1 1 h c n=1 c= 5.1711 0.3481 -1.7808
1.1 1 c c n=2 cr -1.4041 0.0273 3.4079
1.1 1 h c n=2 c= 5.1711 0.3481 -1.7808
1.0 1 c c na c -8.0036 -7.7321 -3.0640
1.0 1 c c na h* -2.2208 0.5479 -0.3527
1.0 1 h c na c -6.4529 -6.8122 -1.1632
1.0 1 h c na h* -3.4611 1.6996 -0.6007
1.0 1 c c nr c+ -1.4041 0.0273 3.4079
1.0 1 c c nr h* -2.3795 2.5294 -0.7295
1.0 1 h c nr c+ 5.1711 0.3481 -1.7808
1.0 1 h c nr h* -0.4138 -2.8616 0.0071
1.0 1 c c o c -5.9288 -2.7007 -0.3175
1.0 1 c c o c_0 9.9416 2.6421 2.2333
1.0 1 c c o h* 1.2472 0.0000 0.7485
1.0 1 c_0 c o c_0 0.2579 3.9647 2.0421
1.0 1 h c o c -6.8007 -4.6546 -1.4101
1.0 1 h c o c_0 7.7147 4.2557 -1.0118
1.0 1 h c o h* 0.0000 0.9241 -0.5889
2.1 6 c c o_2 c_1 -5.4350 0.0000 0.0000
1.0 1 c c s c -2.5172 -2.0107 -2.8547
1.0 1 c c s h 0.5020 -1.0204 -0.9177
1.0 1 c c s s -0.3126 -0.7601 -0.9170
1.0 1 h c s c -0.6955 -2.9427 -1.2372
1.0 1 h c s h -0.3729 0.5373 -0.7035
1.0 1 h c s s -0.2656 -2.0225 -0.6959
1.0 1 s c s c 1.0855 -2.3500 0.7030
1.0 1 s c s h 0.4519 -0.5196 0.2959
2.2 9 h c si c 0.0000 0.0000 0.0000
2.2 9 h c si h 0.0000 0.0000 -0.5906
2.2 9 h c si si 0.0000 0.0000 -0.1909
1.0 1 nr c+ nr c -0.1366 8.6368 -3.9926
1.0 1 nr c+ nr h* 1.5296 4.9027 1.1466
1.0 1 c c= c= c -0.1899 5.5768 0.0000
1.0 1 c c= c= h 1.1220 6.0669 0.0000
1.0 1 h c= c= h 0.8558 6.3911 0.0000
1.0 1 c c= c=1 c -0.1899 5.5768 0.0000
1.0 1 c c= c=1 h 1.1220 6.0669 0.0000
1.0 1 h c= c=1 c 1.1220 6.0669 0.0000
1.0 1 h c= c=1 h 0.8558 6.3911 0.0000
1.0 1 c c= c=2 c -0.1899 5.5768 0.0000
1.0 1 c c= c=2 h 1.1220 6.0669 0.0000
1.0 1 h c= c=2 c 1.1220 6.0669 0.0000
1.0 1 h c= c=2 h 0.8558 6.3911 0.0000
1.0 1 c c=1 c=1 h 1.1220 6.0669 0.0000
1.0 1 c c=1 c=2 h 1.1220 6.0669 0.0000
1.0 1 h c=1 c=2 c 1.1220 6.0669 0.0000
1.0 1 c c=2 c=2 h 1.1220 6.0669 0.0000
1.0 1 o_1 c_0 o c 0.4552 7.3091 0.2842
1.0 1 o_1 c_0 o h* 5.2742 3.3850 -7.9263
2.1 8 n_2 c_1 cp cp 0.0000 2.4002 0.0000
2.1 6 o_1 c_1 cp cp 0.0000 2.4002 0.0000
2.1 6 o_2 c_1 cp cp 0.0000 2.4002 0.0000
1.0 1 h c_1 n c_1 -0.4825 -0.0591 -0.8262
1.0 1 n c_1 n h* -1.2443 -4.4363 2.2089
1.0 1 o_1 c_1 n c -8.8301 14.3079 -1.7716
1.0 1 o_1 c_1 n c_1 -0.1118 -1.1990 0.6784
1.0 1 o_1 c_1 n h* -0.9084 6.1447 -0.4852
2.1 8 c c_1 n_2 c -9.2512 3.4093 -2.8365
2.1 8 c c_1 n_2 hn2 -0.5298 4.7356 -1.0637
2.1 8 h c_1 n_2 c -11.7253 3.2050 -3.0119
2.1 8 h c_1 n_2 hn2 -0.9656 5.2038 -2.3087
2.1 8 c c_1 o_2 c 1.3445 3.5515 -4.9202
2.1 8 c c_1 o_2 ho2 2.1452 0.5482 -2.3693
2.1 8 h c_1 o_2 c 0.1687 3.5065 -2.0722
2.1 8 h c_1 o_2 ho2 -1.8538 2.5766 -0.6194
2.1 6 o_1 c_1 o_2 c 4.2600 0.0000 0.0000
1.0 6 o_1 c_1 o_2 c 0.0000 4.9491 0.0000
2.1 6 o_1 c_1 o_2 cp 4.2600 0.0000 0.0000
2.1 6 o_1 c_1 o_2 ho2 4.2600 0.0000 0.0000
2.1 7 n_2 c_2 n_2 c 0.0000 6.3286 0.0000
2.1 7 n_2 c_2 n_2 cp 0.0000 6.3286 0.0000
2.1 7 n_2 c_2 n_2 ho2 0.0000 6.3286 0.0000
2.1 7 o_1 c_2 n_2 c 0.0000 4.4700 0.0000
2.1 7 o_1 c_2 n_2 cp 0.0000 4.4700 0.0000
2.1 7 o_1 c_2 n_2 hn2 0.0000 4.4700 0.0000
2.1 7 o_2 c_2 n_2 c 0.0000 6.3163 0.0000
2.1 7 o_2 c_2 n_2 cp 0.0000 6.3163 0.0000
2.1 7 o_2 c_2 n_2 hn2 0.0000 6.3163 0.0000
2.1 7 n_2 c_2 o_2 c 0.0000 6.3562 0.0000
2.1 7 n_2 c_2 o_2 cp 0.0000 6.3562 0.0000
2.1 7 n_2 c_2 o_2 ho2 0.0000 6.3562 0.0000
2.1 7 o_1 c_2 o_2 c 0.0000 4.7148 0.0000
2.1 7 o_1 c_2 o_2 cp 0.0000 4.7148 0.0000
2.1 7 o_1 c_2 o_2 ho2 0.0000 4.7148 0.0000
2.1 7 o_2 c_2 o_2 c 0.0000 6.4376 0.0000
2.1 7 o_2 c_2 o_2 cp 0.0000 6.4376 0.0000
2.1 7 o_2 c_2 o_2 ho2 0.0000 6.4376 0.0000
1.0 1 c cp cp cp 0.0000 9.1792 0.0000
1.0 1 c cp cp h 0.0000 3.9421 0.0000
1.3 1 c cp cp nh 0.0000 0.0000 0.0000
2.1 6 c_1 cp cp cp 0.0000 3.8762 0.0000
1.0 1 cp cp cp cp 27.5989 -2.3120 0.0000
1.0 1 cp cp cp h 0.0000 -1.1521 0.0000
2.1 7 cp cp cp n_2 0.0000 5.2012 0.0000
1.0 1 cp cp cp nh 26.8015 0.9613 0.0000
1.0 1 cp cp cp nn 0.0000 -0.5693 0.0000
1.0 1 cp cp cp np 0.0000 11.1878 0.0000
1.0 1 cp cp cp o 0.0000 4.8255 0.0000
1.0 6 cp cp cp o_2 0.0000 3.8762 0.0000
1.0 1 cp cp cp op 0.0000 26.4272 0.0000
2.2 9 cp cp cp si 0.0000 11.1576 0.0000
1.0 1 cp cp cp sp 0.0000 13.4627 0.0000
1.0 1 h cp cp h 0.0000 4.8228 0.0000
2.1 7 h cp cp n_2 0.0000 5.2012 0.0000
1.0 1 h cp cp nh 0.0000 6.3385 0.0000
1.0 1 h cp cp nn 0.0000 2.2883 0.0000
1.0 1 h cp cp np 0.0000 8.6527 0.0000
1.0 1 h cp cp o 0.0000 5.5432 0.0000
1.0 6 h cp cp o_2 0.0000 3.8762 0.0000
1.0 1 h cp cp op 0.0000 5.2006 0.0000
2.0 5 h cp cp oz 0.0000 3.8762 0.0000
2.2 9 h cp cp si 0.0000 6.2168 0.0000
1.0 1 h cp cp sp 0.0000 8.4859 0.0000
1.0 1 nh cp cp nh 0.0000 36.5009 0.0000
1.0 1 nh cp cp np 0.0000 12.7701 0.0000
1.0 1 np cp cp np 0.0000 1.2134 0.0000
1.0 1 np cp cp op 0.0000 -0.4207 0.0000
1.0 1 np cp cp sp 0.0000 -10.5789 0.0000
2.1 7 cp cp n_2 c_2 0.0000 4.9027 0.0000
2.1 7 cp cp n_2 hn2 0.0000 2.4730 0.0000
1.0 1 cp cp nh cp -16.9541 6.1871 0.0000
1.0 1 cp cp nh h* 0.0000 4.9809 0.0000
1.1 1 cp cp nh hi 0.0000 4.9809 0.0000
1.0 1 cp cp nh np 0.0000 4.1700 0.0000
1.0 1 h cp nh cp 0.0000 1.1896 0.0000
1.0 1 h cp nh h* 0.0000 4.1961 0.0000
1.1 1 h cp nh hi 0.0000 4.1961 0.0000
1.0 1 h cp nh np 0.0000 -1.5328 0.0000
1.0 1 nh cp nh cp 0.0000 29.4327 0.0000
1.0 1 nh cp nh h* 0.0000 2.6467 0.0000
1.1 1 nh cp nh hi 0.0000 2.6467 0.0000
1.0 1 np cp nh cp 0.0000 21.5895 0.0000
1.0 1 np cp nh h* 0.0000 0.1319 0.0000
1.1 1 np cp nh hi 0.0000 0.1319 0.0000
1.0 1 cp cp nn h* 0.0000 3.2085 0.0000
1.0 1 np cp nn h* 0.0000 3.3310 0.0000
1.3 1 c cp np cp 0.0000 0.0000 0.0000
1.0 1 cp cp np cp 0.0000 6.8193 0.0000
1.0 1 cp cp np nh 0.0000 40.5311 0.0000
1.0 1 cp cp np np 0.0000 6.2778 0.0000
1.0 1 h cp np cp 0.0000 5.5902 0.0000
1.0 1 h cp np nh 0.0000 16.9791 0.0000
1.0 1 h cp np np 0.0000 6.1422 0.0000
1.0 1 nh cp np cp 0.0000 27.4546 0.0000
1.0 1 nn cp np cp 0.0000 1.2696 0.0000
1.0 1 np cp np cp 0.0000 3.5336 0.0000
1.0 1 op cp np cp 0.0000 32.9586 0.0000
1.0 1 op cp np np 0.0000 16.6039 0.0000
1.0 1 sp cp np cp 0.0000 -0.0974 0.0000
1.0 1 sp cp np np 0.0000 -13.8045 0.0000
1.0 1 cp cp o h* 1.1580 3.2697 3.5132
2.1 6 cp cp o_2 c_1 0.0000 2.2650 0.0000
2.1 7 cp cp o_2 c_2 0.0000 2.2650 0.0000
1.0 1 cp cp op cp 0.0000 42.2966 0.0000
1.0 1 h cp op cp 0.0000 3.1100 0.0000
1.0 1 np cp op cp 0.0000 32.4564 0.0000
2.0 5 cp cp oz cz 0.0000 2.2650 0.0000
2.2 9 cp cp si h 0.0000 0.0000 -0.3146
1.0 1 cp cp sp cp 0.0000 46.3218 0.0000
1.0 1 h cp sp cp 0.0000 1.5349 0.0000
1.0 1 np cp sp cp 0.0000 54.8848 0.0000
1.1 1 nr cr n= c -0.1366 8.6368 -3.9926
1.1 1 nr cr n=1 c -0.1366 8.6368 -3.9926
1.1 1 nr cr n=2 c -0.1366 8.6368 -3.9926
1.1 1 n= cr nr h* 1.5296 4.9027 1.1466
1.1 1 n=1 cr nr h* 1.5296 4.9027 1.1466
1.1 1 n=2 cr nr h* 1.5296 4.9027 1.1466
2.0 5 oo cz oz c 0.0000 4.6748 0.0000
2.0 5 oo cz oz cp 0.0000 4.9491 0.0000
2.0 5 oo cz oz ho2 0.0000 4.6500 0.0000
2.0 5 oz cz oz c 0.0000 6.4736 0.0000
2.0 5 oz cz oz cp 0.0000 6.3562 0.0000
2.0 5 oz cz oz ho2 0.0000 6.4376 0.0000
1.0 1 cp nh np cp 0.0000 3.9201 0.0000
1.0 1 h* nh np cp 0.0000 10.0181 0.0000
1.1 1 hi nh np cp 0.0000 10.0181 0.0000
1.0 1 cp np np cp 0.0000 13.3902 0.0000
1.0 1 c s s c -0.2540 -4.3405 -0.5273
1.0 1 c s s h -0.3517 -5.2531 -0.0775
1.0 1 h s s h -0.7575 -5.2517 -0.6380
2.2 9 c si si h 0.0000 0.0000 -0.6941
2.2 9 h si si h 0.0000 0.0000 -0.6302
2.2 9 h si si si 0.0000 0.0000 0.0000
#angle-torsion_3 cff91
> E = (Theta - Theta0) *
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
! LEFT RIGHT
! ----------------------------- -----------------------------
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
!--- --- ----- ----- ----- ----- ------- ------- ------- ------- ------- -------
1.0 1 c c c c 0.3886 -0.3139 0.1389
1.0 1 c c c c- 16.6010 0.1267 3.1777 -0.7732 2.4204 -1.5184
1.0 1 c c c c= 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
1.0 1 c c c c=1 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
1.0 1 c c c c=2 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
1.0 1 c c c c_0 -0.7456 -0.9583 0.8454 -2.5845 -1.2743 1.7141
1.0 1 c c c c_1 -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474
1.0 1 c c c h -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988
1.0 1 c c c n -0.5501 -1.6982 0.2485 0.2039 0.1602 -0.7946
1.0 1 c c c n+ -0.9595 0.7467 -1.9504 -0.1098 -0.2380 0.1934
1.1 1 c c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.1 1 c c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.1 1 c c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.0 1 c c c na -1.9225 -1.3450 0.2210 2.0125 0.9440 -2.7612
1.0 1 c c c o 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331
1.0 1 c c c s -2.0927 -0.1498 -1.7848 1.1179 0.3638 0.9423
1.3 1 c- c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c- c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c- c c h 1.6575 -0.4577 0.3610 3.9318 2.2235 0.3670
1.3 1 c- c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c= c c c= -0.4053 0.0000 0.4300
1.0 1 c= c c c=1 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
1.0 1 c= c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
1.0 1 c= c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
1.0 1 c=1 c c c=1 -0.4053 0.0000 0.4300
1.0 1 c=1 c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
1.0 1 c=1 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
1.0 1 c=2 c c c=2 -0.4053 0.0000 0.4300
1.0 1 c=2 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
1.0 1 c_0 c c c_0 -1.2721 1.3999 2.1186
1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_0 c c h -1.6930 -0.6252 -0.2148 0.0492 0.7162 -0.2277
1.3 1 c_0 c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_0 c c o -1.5208 -0.2517 -1.4935 0.1954 2.8739 0.2244
1.0 1 c_1 c c c_1 3.4514 1.2507 -0.0448
1.3 1 c_1 c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_1 c c h -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092
1.0 1 c_1 c c n -1.3514 -2.3795 -0.2640 -1.5812 -0.8296 -1.6076
1.3 1 c_1 c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c_1 c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 cp c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 cp c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c c h -0.8085 0.5569 -0.2466
1.0 1 h c c n -1.2469 1.6933 -1.2081 -1.9820 0.2325 -0.3928
1.0 1 h c c n+ -3.4109 0.6476 -0.9584 -2.8694 1.6172 -1.4627
1.1 1 h c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.1 1 h c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.1 1 h c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.0 1 h c c na 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318
1.0 1 h c c nr -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.0 1 h c c o 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273
1.0 1 h c c s -2.0382 0.2102 -0.9023 0.3322 -0.0519 -0.3553
1.3 1 n c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 n c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 na c c na 1.3673 0.4528 -2.7700
1.0 1 o c c o 0.5511 0.9737 -0.6673
1.0 1 s c c s -5.0565 -0.6355 0.6015
1.0 1 c c c- o- 13.2220 1.3271 -0.3941 2.9333 2.2593 -0.5573
1.0 1 h c c- o- 12.0720 0.2388 -0.0426 -4.2825 1.1254 -0.1481
1.3 1 n c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c c= c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
1.0 1 c c c= c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c= c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c= c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c= h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
1.0 1 c= c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 c=1 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 c=2 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 h c c= c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
1.0 1 h c c= c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c= c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c= c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c= h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
1.0 1 c c c=1 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
1.0 1 c c c=1 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c=1 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c=1 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c=1 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
1.0 1 c= c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 c=1 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 c=2 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 h c c=1 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
1.0 1 h c c=1 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c=1 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c=1 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c=1 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
1.0 1 c c c=2 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
1.0 1 c c c=2 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c=2 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c=2 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c=2 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
1.0 1 c= c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 c=1 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 c=2 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 h c c=2 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
1.0 1 h c c=2 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c=2 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c=2 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c=2 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
1.0 1 c c c_0 c 11.8711 0.4675 -0.9932 3.3047 1.6116 0.6520
1.0 1 c c c_0 h 10.6088 -1.1324 -0.0338 1.1057 0.2554 -0.3863
1.0 1 c c c_0 o 10.6972 2.7324 -1.1886 5.2514 1.9751 0.1040
1.0 1 c c c_0 o_1 11.5375 -0.4216 -0.0784 0.6781 1.4473 -0.1388
1.0 1 h c c_0 c 13.8143 0.1133 0.1601 1.8624 0.6555 0.1809
1.0 1 h c c_0 h 12.6652 -1.0089 -0.0067 -0.5230 0.4954 -0.0989
1.0 1 h c c_0 o 13.2959 0.8005 -0.0071 -0.0241 1.4427 0.1212
1.0 1 h c c_0 o_1 14.4728 0.3339 0.0800 -2.0667 0.9622 -0.2932
1.0 1 o c c_0 h -0.1859 0.8282 -0.3060 0.4929 -0.3498 -0.2581
1.0 1 o c c_0 o_1 1.1337 -1.1729 1.3341 0.9678 -0.1998 -0.3288
1.0 1 c c c_1 n 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767
1.0 1 c c c_1 o_1 0.0885 -1.3703 -0.5452 0.6750 0.5965 0.6725
1.0 1 h c c_1 n 7.0950 0.0075 0.6910 2.0013 0.5068 0.8406
1.0 1 h c c_1 o_1 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083
1.0 1 n c c_1 n -0.8197 -0.8239 2.4591 -0.0446 0.6377 -6.3639
1.0 1 n c c_1 o_1 -1.8188 -2.8142 2.3527 0.9836 3.7792 5.5095
1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c c cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c cp cp 4.6266 0.1632 0.0461 0.2251 0.6548 0.1237
1.3 1 h c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c n c -0.2874 1.7740 0.2737 1.2928 2.0632 -0.1540
1.0 1 c c n c_1 -0.7555 0.0564 1.2177 -1.5230 1.1296 0.7167
1.0 1 c c n h* -2.8967 2.7084 -0.0375 -0.5807 0.2041 -0.1384
1.3 1 c- c n c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c- c n h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_1 c n c 3.4989 -3.5786 -2.2092 -0.4487 2.5120 2.5692
1.0 1 c_1 c n c_1 4.7811 1.8407 1.2990 -2.4085 0.8761 -1.1066
1.0 1 c_1 c n h* -3.6735 2.0320 0.3780 0.0619 -0.3167 -1.4636
1.0 1 h c n c -1.7530 1.2998 0.5059 0.3543 -0.3981 -0.1951
1.0 1 h c n c_1 -1.5157 2.0781 0.5364 0.0372 -0.3418 -0.0775
1.0 1 h c n h* -3.7022 1.3876 0.2393 -0.3868 0.2041 0.0445
1.0 1 c c n+ c -1.2877 4.8056 1.1481 -3.7682 2.7464 -1.6272
1.0 1 c c n+ h+ -3.5237 -0.3880 -0.4954 -2.1025 -0.9363 0.4381
1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c n+ c -0.0839 1.5477 -0.2284 1.6840 0.4087 0.4293
1.0 1 h c n+ h+ -2.4112 -0.4658 -0.0738 -1.7705 -0.8407 -0.2881
1.1 1 c c n= cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
1.1 1 h c n= cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
1.1 1 c c n=1 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
1.1 1 h c n=1 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
1.1 1 c c n=2 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
1.1 1 h c n=2 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
1.0 1 c c na c -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071
1.0 1 c c na h* -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960
1.0 1 h c na c -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729
1.0 1 h c na h* -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141
1.0 1 c c nr c+ -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
1.0 1 c c nr h* -2.5229 2.8479 2.0585 -3.6916 4.0605 -1.5440
1.0 1 h c nr c+ -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
1.0 1 h c nr h* -1.8945 1.2211 -0.7455 0.1095 0.0654 0.1086
1.0 1 c c o c -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703
1.0 1 c c o c_0 -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229
1.0 1 c c o h* -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888
1.0 1 c_0 c o c_0 -0.3879 0.1303 0.0515 0.6985 -0.4001 -0.4257
1.0 1 h c o c -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653
1.0 1 h c o c_0 -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971
1.0 1 h c o h* -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944
1.0 1 c c s c 5.1289 2.0927 -2.4004 -4.5489 0.0886 0.6237
1.0 1 c c s h -0.6045 3.8941 0.8885 1.0193 -0.6016 0.2097
1.0 1 c c s s -0.8964 3.3999 -0.2082 -5.9560 6.3297 -4.2261
1.0 1 h c s c 0.5962 3.3479 0.2265 -1.0888 -0.2000 -0.0909
1.0 1 h c s h -2.2533 2.6948 -0.1723 1.4340 -0.1915 -0.2611
1.0 1 h c s s -3.5098 2.3035 -0.5033 -0.2723 0.8581 -0.4014
1.0 1 s c s c -0.8600 0.8600 0.8600 -6.9151 -2.3017 1.1372
1.0 1 s c s h -0.8600 1.2900 1.2900 2.3096 -1.2955 -0.1262
2.2 9 h c si c 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272
2.2 9 h c si h 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1423
2.2 9 h c si si 0.0000 0.0000 0.1637 0.0000 0.0000 0.0462
1.0 1 nr c+ nr c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
1.0 1 nr c+ nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
1.0 1 c c= c= c -4.3970 2.5810 0.0000
1.0 1 c c= c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
1.0 1 h c= c= h -1.8911 3.2540 0.0000
1.0 1 c c= c=1 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000
1.0 1 c c= c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
1.0 1 h c= c=1 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000
1.0 1 h c= c=1 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000
1.0 1 c c= c=2 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000
1.0 1 c c= c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
1.0 1 h c= c=2 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000
1.0 1 h c= c=2 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000
1.0 1 c c=1 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
1.0 1 c c=1 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
1.0 1 h c=1 c=2 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000
1.0 1 c c=2 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
1.0 1 c c_0 o c 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405
1.0 1 c c_0 o h* -1.5224 -1.2931 -0.1378 2.2044 0.2483 -1.9797
1.0 1 h c_0 o c 3.4954 -3.1904 0.4900 -0.2532 0.4695 0.8187
1.0 1 h c_0 o h* -0.8264 -1.1986 -1.0607 0.0916 0.8164 -1.3148
1.0 1 o_1 c_0 o c 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327
1.0 1 o_1 c_0 o h* -4.2614 -2.1352 -1.7658 -0.4555 0.2043 -1.0606
1.0 1 c c_1 n c 4.2133 2.9302 3.2903 5.9160 1.7856 0.4052
1.0 1 c c_1 n h* -2.2134 1.2909 0.9726 1.9306 0.2105 0.0557
1.0 1 h c_1 n c 0.1359 3.1321 0.2142 6.1827 -0.3528 -0.2149
1.0 1 h c_1 n c_1 -2.5789 2.4858 1.0054 1.6253 -1.2644 0.5926
1.0 1 h c_1 n h* -2.1825 2.0443 -0.1457 2.2206 0.5706 -0.0180
1.0 1 n c_1 n h* -2.6748 1.5760 0.0730 0.4592 -0.4613 0.3508
1.0 1 o_1 c_1 n c 4.4466 4.0317 1.7129 7.4427 2.1505 -0.2206
1.0 1 o_1 c_1 n c_1 -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188
1.0 1 o_1 c_1 n h* -2.6238 0.3606 0.5474 2.3848 0.7030 0.1399
1.0 1 c cp cp cp 0.0000 -4.4683 0.0000 0.0000 3.8987 0.0000
1.0 1 c cp cp h 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000
1.3 1 c cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 cp cp cp cp 1.9767 1.0239 0.0000
1.0 1 cp cp cp h 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000
1.0 1 cp cp cp nh -9.9278 -5.3449 0.0000 -7.0296 -6.3611 0.0000
1.0 1 cp cp cp nn 0.0000 9.0901 0.0000 0.0000 -6.0882 0.0000
1.0 1 cp cp cp np 0.0000 8.5235 0.0000 0.0000 6.9465 0.0000
1.0 1 cp cp cp o 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000
1.0 1 cp cp cp op 0.0000 15.0720 0.0000 0.0000 22.8370 0.0000
2.2 9 cp cp cp si 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000
1.0 1 cp cp cp sp 0.0000 2.2824 0.0000 0.0000 4.7164 0.0000
1.0 1 h cp cp h 0.0000 2.4501 0.0000
1.0 1 h cp cp nh 0.0000 3.8936 0.0000 0.0000 2.6686 0.0000
1.0 1 h cp cp nn 0.0000 2.9813 0.0000 0.0000 0.2787 0.0000
1.0 1 h cp cp np 0.0000 2.6369 0.0000 0.0000 0.9126 0.0000
1.0 1 h cp cp o 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000
1.0 1 h cp cp op 0.0000 3.1723 0.0000 0.0000 -1.6882 0.0000
2.2 9 h cp cp si 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000
1.0 1 h cp cp sp 0.0000 3.2082 0.0000 0.0000 2.4807 0.0000
1.0 1 nh cp cp nh 0.0000 23.0437 0.0000
1.0 1 nh cp cp np 0.0000 12.8485 0.0000 0.0000 7.4493 0.0000
1.0 1 np cp cp np 0.0000 16.0967 0.0000
1.0 1 np cp cp op 0.0000 0.9449 0.0000 0.0000 12.6989 0.0000
1.0 1 np cp cp sp 0.0000 2.3897 0.0000 0.0000 4.2033 0.0000
1.0 1 cp cp nh cp 25.2371 4.8848 0.0000 1.0949 6.1583 0.0000
1.0 1 cp cp nh h* 0.0000 2.3151 0.0000 0.0000 1.0530 0.0000
1.0 1 cp cp nh np 0.0000 28.9149 0.0000 0.0000 7.0823 0.0000
1.0 1 h cp nh cp 0.0000 1.2580 0.0000 0.0000 0.8392 0.0000
1.0 1 h cp nh h* 0.0000 -0.4946 0.0000 0.0000 1.6589 0.0000
1.0 1 h cp nh np 0.0000 2.2090 0.0000 0.0000 -1.1106 0.0000
1.0 1 nh cp nh cp 0.0000 28.8815 0.0000 0.0000 28.8729 0.0000
1.0 1 nh cp nh h* 0.0000 1.2639 0.0000 0.0000 3.5635 0.0000
1.0 1 np cp nh cp 0.0000 23.4288 0.0000 0.0000 38.8606 0.0000
1.0 1 np cp nh h* 0.0000 -0.2659 0.0000 0.0000 0.1553 0.0000
1.0 1 cp cp nn h* 0.0000 1.2616 0.0000 0.0000 0.7744 0.0000
1.0 1 np cp nn h* 0.0000 -1.7963 0.0000 0.0000 1.5019 0.0000
1.3 1 c cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 cp cp np cp 0.0000 2.9321 0.0000 0.0000 4.1497 0.0000
1.0 1 cp cp np nh 0.0000 0.5148 0.0000 0.0000 12.1184 0.0000
1.0 1 cp cp np np 0.0000 11.9786 0.0000 0.0000 11.7559 0.0000
1.0 1 h cp np cp 0.0000 2.8755 0.0000 0.0000 -0.7484 0.0000
1.0 1 h cp np nh 0.0000 6.9505 0.0000 0.0000 -1.8868 0.0000
1.0 1 h cp np np 0.0000 3.8763 0.0000 0.0000 0.6485 0.0000
1.0 1 nh cp np cp 0.0000 6.1188 0.0000 0.0000 2.0666 0.0000
1.0 1 nn cp np cp 0.0000 5.6896 0.0000 0.0000 1.4949 0.0000
1.0 1 np cp np cp 0.0000 4.3346 0.0000 0.0000 5.6896 0.0000
1.0 1 op cp np cp 0.0000 11.8323 0.0000 0.0000 8.4649 0.0000
1.0 1 op cp np np 0.0000 7.3738 0.0000 0.0000 5.0348 0.0000
1.0 1 sp cp np cp 0.0000 22.0468 0.0000 0.0000 6.6427 0.0000
1.0 1 sp cp np np 0.0000 23.0599 0.0000 0.0000 3.3755 0.0000
1.0 1 cp cp o h* -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980
1.0 1 cp cp op cp 0.0000 35.3158 0.0000 0.0000 38.1416 0.0000
1.0 1 h cp op cp 0.0000 -2.4175 0.0000 0.0000 4.2906 0.0000
1.0 1 np cp op cp 0.0000 45.0848 0.0000 0.0000 43.8973 0.0000
2.2 9 cp cp si h 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932
1.0 1 cp cp sp cp 0.0000 49.2187 0.0000 0.0000 45.7531 0.0000
1.0 1 h cp sp cp 0.0000 1.9309 0.0000 0.0000 6.2778 0.0000
1.0 1 np cp sp cp 0.0000 69.7354 0.0000 0.0000 59.0299 0.0000
1.1 1 nr cr n= c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
1.1 1 nr cr n=1 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
1.1 1 nr cr n=2 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
1.1 1 n= cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
1.1 1 n=1 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
1.1 1 n=2 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
1.0 1 cp nh np cp 0.0000 32.3549 0.0000 0.0000 27.2556 0.0000
1.0 1 h* nh np cp 0.0000 4.3989 0.0000 0.0000 0.5462 0.0000
1.0 1 cp np np cp 0.0000 8.9855 0.0000
1.0 1 c s s c -5.9573 3.1622 -1.3506
1.0 1 c s s h -2.6305 6.8180 -0.0319 -1.4706 3.8645 0.0227
1.0 1 h s s h -2.7059 3.6628 -0.2319
2.2 9 c si si h 0.0000 0.0000 0.0000 0.0000 0.0000 0.6090
2.2 9 h si si h 0.0000 0.0000 -0.2288
2.2 9 h si si si 0.0000 0.0000 0.6171 0.0000 0.0000 0.9809
#angle-angle-torsion_1 cff91
> E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0))
!Ver Ref I J K L K(Ang,Ang,Tor)
!--- --- ----- ----- ----- ----- --------------
3.0 10 oah az oah hoa 5.5622
3.0 10 oas az oah hoa 1.2333
3.0 10 ob az oah hoa 4.4779
3.0 10 oah az oas sz 26.9482
3.0 10 oas az oas sz 47.7261
3.0 10 ob az oas sz 5.7883
3.0 10 oah az ob hb 1.8526
3.0 10 oah az ob sz -43.6531
3.0 10 oas az ob hb -5.6200
3.0 10 oas az ob sz -14.4662
1.0 1 c c c c -22.0450
1.0 1 c c c c- -34.6290
1.0 1 c c c c= -27.9127
1.0 1 c c c c=1 -27.9127
1.0 1 c c c c=2 -27.9127
1.0 1 c c c c_0 -20.3304
1.0 1 c c c c_1 -0.3801
1.0 1 c c c h -16.1640
1.0 1 c c c n -1.0631
1.0 1 c c c n+ -41.0718
1.1 1 c c c n= 0.0000
1.1 1 c c c n=1 0.0000
1.1 1 c c c n=2 0.0000
1.0 1 c c c na -27.3953
1.0 1 c c c o -29.0420
1.0 1 c c c s -26.7100
1.3 1 c- c c c_1 0.0000
1.3 1 c- c c cp 0.0000
1.0 1 c- c c h -15.6070
1.3 1 c- c c n 0.0000
1.0 1 c= c c c= -9.6558
1.0 1 c= c c c=1 -9.6558
1.0 1 c= c c c=2 -9.6558
1.0 1 c= c c h -18.3717
1.0 1 c=1 c c c=1 -9.6558
1.0 1 c=1 c c c=2 -9.6558
1.0 1 c=1 c c h -18.3717
1.0 1 c=2 c c c=2 -9.6558
1.0 1 c=2 c c h -18.3717
1.0 1 c_0 c c c_0 -4.2783
1.3 1 c_0 c c c_1 0.0000
1.0 1 c_0 c c h -14.3155
1.3 1 c_0 c c n 0.0000
1.0 1 c_0 c c o -32.4436
1.0 1 c_1 c c c_1 0.1398
1.3 1 c_1 c c cp 0.0000
1.0 1 c_1 c c h -5.3624
1.0 1 c_1 c c n 0.3510
1.3 1 c_1 c c o 0.0000
1.3 1 c_1 c c s 0.0000
1.3 1 cp c c h 0.0000
1.3 1 cp c c n 0.0000
1.0 1 h c c h -12.5640
1.0 1 h c c n -12.7974
1.0 1 h c c n+ -18.9263
1.1 1 h c c n= -27.5064
1.1 1 h c c n=1 -27.5064
1.1 1 h c c n=2 -27.5064
1.0 1 h c c na -15.7572
1.0 1 h c c nr -27.5064
1.0 1 h c c o -20.2006
1.0 1 h c c s -13.1026
1.3 1 n c c o 0.0000
1.3 1 n c c s 0.0000
1.0 1 na c c na -11.2307
1.0 1 o c c o -14.0484
1.0 1 s c c s -13.9674
1.0 1 c c c- o- -28.7420
1.0 1 h c c- o- -19.4570
1.3 1 n c c- o- 0.0000
1.0 1 c c c= c -2.1072
1.0 1 c c c= c= -20.3707
1.0 1 c c c= c=1 -20.3707
1.0 1 c c c= c=2 -20.3707
1.0 1 c c c= h -16.8993
1.0 1 c= c c= c= -20.1370
1.0 1 c= c c= c=1 -20.1370
1.0 1 c= c c= c=2 -20.1370
1.0 1 c= c c= h -8.3551
1.0 1 c=1 c c= c= -20.1370
1.0 1 c=1 c c= c=1 -20.1370
1.0 1 c=1 c c= c=2 -20.1370
1.0 1 c=1 c c= h -8.3551
1.0 1 c=2 c c= c= -20.1370
1.0 1 c=2 c c= c=1 -20.1370
1.0 1 c=2 c c= c=2 -20.1370
1.0 1 c=2 c c= h -8.3551
1.0 1 h c c= c -12.8653
1.0 1 h c c= c= -13.6826
1.0 1 h c c= c=1 -13.6826
1.0 1 h c c= c=2 -13.6826
1.0 1 h c c= h -10.9512
1.0 1 c c c=1 c -2.1072
1.0 1 c c c=1 c= -20.3707
1.0 1 c c c=1 c=1 -20.3707
1.0 1 c c c=1 c=2 -20.3707
1.0 1 c c c=1 h -16.8993
1.0 1 c= c c=1 c= -20.1370
1.0 1 c= c c=1 c=1 -20.1370
1.0 1 c= c c=1 c=2 -20.1370
1.0 1 c= c c=1 h -8.3551
1.0 1 c=1 c c=1 c= -20.1370
1.0 1 c=1 c c=1 c=1 -20.1370
1.0 1 c=1 c c=1 c=2 -20.1370
1.0 1 c=1 c c=1 h -8.3551
1.0 1 c=2 c c=1 c= -20.1370
1.0 1 c=2 c c=1 c=1 -20.1370
1.0 1 c=2 c c=1 c=2 -20.1370
1.0 1 c=2 c c=1 h -8.3551
1.0 1 h c c=1 c -12.8653
1.0 1 h c c=1 c= -13.6826
1.0 1 h c c=1 c=1 -13.6826
1.0 1 h c c=1 c=2 -13.6826
1.0 1 h c c=1 h -10.9512
1.0 1 c c c=2 c -2.1072
1.0 1 c c c=2 c= -20.3707
1.0 1 c c c=2 c=1 -20.3707
1.0 1 c c c=2 c=2 -20.3707
1.0 1 c c c=2 h -16.8993
1.0 1 c= c c=2 c= -20.1370
1.0 1 c= c c=2 c=1 -20.1370
1.0 1 c= c c=2 c=2 -20.1370
1.0 1 c= c c=2 h -8.3551
1.0 1 c=1 c c=2 c= -20.1370
1.0 1 c=1 c c=2 c=1 -20.1370
1.0 1 c=1 c c=2 c=2 -20.1370
1.0 1 c=1 c c=2 h -8.3551
1.0 1 c=2 c c=2 c= -20.1370
1.0 1 c=2 c c=2 c=1 -20.1370
1.0 1 c=2 c c=2 c=2 -20.1370
1.0 1 c=2 c c=2 h -8.3551
1.0 1 h c c=2 c -12.8653
1.0 1 h c c=2 c= -13.6826
1.0 1 h c c=2 c=1 -13.6826
1.0 1 h c c=2 c=2 -13.6826
1.0 1 h c c=2 h -10.9512
1.0 1 c c c_0 c -10.3309
1.0 1 c c c_0 h -9.8926
1.0 1 c c c_0 o -0.8819
1.0 1 c c c_0 o_1 -24.7000
1.0 1 h c c_0 c -12.8684
1.0 1 h c c_0 h -9.3256
1.0 1 h c c_0 o -13.9734
1.0 1 h c c_0 o_1 -23.1923
1.0 1 o c c_0 h -2.0131
1.0 1 o c c_0 o_1 -23.6140
1.0 1 c c c_1 n -5.4514
1.0 1 c c c_1 o_1 -8.0190
1.0 1 h c c_1 n -12.2417
1.0 1 h c c_1 o_1 -15.3496
1.0 1 n c c_1 n -1.7888
1.0 1 n c c_1 o_1 -6.5339
1.3 1 n+ c c_1 n 0.0000
1.3 1 n+ c c_1 o_1 0.0000
1.3 1 c c cp cp 0.0000
1.3 1 c c cp np 0.0000
1.0 1 h c cp cp -5.8888
1.3 1 h c cp np 0.0000
1.0 1 c c n c -1.7549
1.0 1 c c n c_1 -7.4314
1.0 1 c c n h* -4.6337
1.3 1 c- c n c_1 0.0000
1.3 1 c- c n h* 0.0000
1.0 1 c_1 c n c 0.1586
1.0 1 c_1 c n c_1 -9.2222
1.0 1 c_1 c n h* -0.9915
1.0 1 h c n c -12.2367
1.0 1 h c n c_1 -8.1335
1.0 1 h c n h* -6.6590
1.0 1 c c n+ c -18.1594
1.0 1 c c n+ h+ -15.9511
1.3 1 c_0 c n+ h+ 0.0000
1.3 1 c_1 c n+ h+ 0.0000
1.0 1 h c n+ c -14.0443
1.0 1 h c n+ h+ -9.0674
1.1 1 c c n= cr -28.6245
1.1 1 h c n= cr -8.0135
1.1 1 c c n=1 cr -28.6245
1.1 1 h c n=1 cr -8.0135
1.1 1 c c n=2 cr -28.6245
1.1 1 h c n=2 cr -8.0135
1.0 1 c c na c -24.3818
1.0 1 c c na h* -7.5499
1.0 1 h c na c -12.5567
1.0 1 h c na h* -10.4258
1.0 1 c c nr c+ -28.6245
1.0 1 c c nr h* -8.8981
1.0 1 h c nr c+ -8.0135
1.0 1 h c nr h* -9.6278
1.0 1 c c o c -19.0059
1.0 1 c c o c_0 -15.7082
1.0 1 c c o h* -12.1038
1.0 1 c_0 c o c_0 -4.2319
1.0 1 h c o c -16.4438
1.0 1 h c o c_0 -13.1500
1.0 1 h c o h* -10.5093
1.0 1 c c s c -32.8949
1.0 1 c c s h -28.1728
1.0 1 c c s s -24.3566
1.0 1 h c s c -26.4900
1.0 1 h c s h -18.6334
1.0 1 h c s s -19.9315
1.0 1 s c s c -16.2487
1.0 1 s c s h -7.5707
2.2 9 h c si c -17.5802
2.2 9 h c si h -12.9341
2.2 9 h c si si -13.3679
1.0 1 nr c+ nr c -14.5350
1.0 1 nr c+ nr h* -4.4896
1.0 1 c c= c= c -5.5205
1.0 1 c c= c= h -7.6912
1.0 1 h c= c= h -7.0058
1.0 1 c c= c=1 c -5.5205
1.0 1 c c= c=1 h -7.6912
1.0 1 h c= c=1 c -7.6912
1.0 1 h c= c=1 h -7.0058
1.0 1 c c= c=2 c -5.5205
1.0 1 c c= c=2 h -7.6912
1.0 1 h c= c=2 c -7.6912
1.0 1 h c= c=2 h -7.0058
1.0 1 c c=1 c=1 h -7.6912
1.0 1 c c=1 c=2 h -7.6912
1.0 1 h c=1 c=2 c -7.6912
1.0 1 c c=2 c=2 h -7.6912
1.0 1 c c_0 o c -12.2070
1.0 1 c c_0 o h* -10.5663
1.0 1 h c_0 o c -9.5860
1.0 1 h c_0 o h* -6.2388
1.0 1 o_1 c_0 o c -32.9368
1.0 1 o_1 c_0 o h* -16.1882
1.0 1 c c_1 n c -6.5335
1.0 1 c c_1 n h* -1.3234
1.0 1 h c_1 n c -5.5930
1.0 1 h c_1 n c_1 -0.7515
1.0 1 h c_1 n h* -5.3514
1.0 1 n c_1 n h* -1.5159
1.0 1 o_1 c_1 n c -15.5547
1.0 1 o_1 c_1 n c_1 -3.3556
1.0 1 o_1 c_1 n h* -7.3186
1.0 1 c cp cp cp -14.4097
1.0 1 c cp cp h 4.4444
1.3 1 c cp cp nh 0.0000
1.0 1 cp cp cp cp 0.0000
1.0 1 cp cp cp h -4.8141
1.0 1 cp cp cp nh 0.0000
1.0 1 cp cp cp nn 0.0000
1.0 1 cp cp cp np 0.0000
1.0 1 cp cp cp o -21.0247
1.0 1 cp cp cp op 0.0000
2.2 9 cp cp cp si 0.0000
1.0 1 cp cp cp sp 0.0000
1.0 1 h cp cp h 0.3598
1.0 1 h cp cp nh -1.3637
1.0 1 h cp cp nn 0.0000
1.0 1 h cp cp np -7.3709
1.0 1 h cp cp o 4.2296
1.0 1 h cp cp op -6.0317
2.2 9 h cp cp si 0.0000
1.0 1 h cp cp sp -8.2210
1.0 1 nh cp cp nh 0.0000
1.0 1 nh cp cp np 0.0000
1.0 1 np cp cp np 0.0000
1.0 1 np cp cp op 0.0000
1.0 1 np cp cp sp 0.0000
1.0 1 cp cp nh cp 0.0000
1.0 1 cp cp nh h* 0.1778
1.0 1 cp cp nh np 0.0000
1.0 1 h cp nh cp -2.3617
1.0 1 h cp nh h* -1.9416
1.0 1 h cp nh np 9.7176
1.0 1 nh cp nh cp 0.0000
1.0 1 nh cp nh h* -0.3671
1.0 1 np cp nh cp 0.0000
1.0 1 np cp nh h* -5.3541
1.0 1 cp cp nn h* -7.1755
1.0 1 np cp nn h* -8.0600
1.3 1 c cp np cp 0.0000
1.0 1 cp cp np cp 0.0000
1.0 1 cp cp np nh 0.0000
1.0 1 cp cp np np 0.0000
1.0 1 h cp np cp -8.7021
1.0 1 h cp np nh -8.1940
1.0 1 h cp np np -8.7693
1.0 1 nh cp np cp 0.0000
1.0 1 nn cp np cp 0.0000
1.0 1 np cp np cp 0.0000
1.0 1 op cp np cp 0.0000
1.0 1 op cp np np 0.0000
1.0 1 sp cp np cp 0.0000
1.0 1 sp cp np np 0.0000
1.0 1 cp cp o h* -4.6072
1.0 1 cp cp op cp 0.0000
1.0 1 h cp op cp -13.3085
1.0 1 np cp op cp 0.0000
2.2 9 cp cp si h 0.0000
1.0 1 cp cp sp cp 0.0000
1.0 1 h cp sp cp -12.4136
1.0 1 np cp sp cp 0.0000
1.1 1 nr cr n= c -14.5350
1.1 1 nr cr n=1 c -14.5350
1.1 1 nr cr n=2 c -14.5350
1.1 1 n= cr nr h* -4.4896
1.1 1 n=1 cr nr h* -4.4896
1.1 1 n=2 cr nr h* -4.4896
1.0 1 cp nh np cp 0.0000
1.0 1 h* nh np cp 5.3945
1.0 1 cp np np cp 0.0000
3.0 10 az oas sz oas 47.7261
3.0 10 az oas sz osh 3.0141
3.0 10 az oas sz oss 40.5387
3.0 10 az ob sz osh 32.7202
3.0 10 az ob sz oss -12.9867
3.0 10 hb ob sz osh -29.1724
3.0 10 hb ob sz oss 0.0000
3.0 10 hos osh sz oas 0.0000
3.0 10 hos osh sz ob -8.3930
3.0 10 hos osh sz osh 5.0402
3.0 10 hos osh sz oss 0.0000
3.0 10 sz oss sz oas -13.1383
3.0 10 sz oss sz ob 15.9000
3.0 10 sz oss sz osh 4.3761
3.0 10 sz oss sz oss 5.7889
1.0 1 c s s c -16.7205
1.0 1 c s s h -28.2282
1.0 1 h s s h -20.9653
2.2 9 c si si h -16.9141
2.2 9 h si si h -10.8232
2.2 9 h si si si -12.2861
#torsion-torsion_1 cff91
> E = F * cos(phi) * cos(phi') }
!Ver Ref I J K L M K(Phi,Phi')
!--- --- ----- ----- ----- ----- ----- -----------
#reference 1
@Author Biosym Technologies inc
@Date 25-December-91
cff91 forcefield created
December 1991
#reference 2
@Author Shenghua Shi
@Date 17-August-91
automatic parameter assignment included
September 1992
#reference 3
@Author Shenghua Shi
@Date 17-August-91
for conjugated systems
September 1992
#reference 4
@Author Huai Sun
@Date 20-August-91
added atom types and parameters for polyurea, urethane, siloxane and carbonate
#reference 5
@Author Huai Sun
@Date 20-August-92
polycarbonate parameters
#reference 6
@Author Huai Sun
@Date 26-July-93
added atom types and parameters for aromatic esters - c_1, o_1, o_2, ho2.
#reference 7
@Author Huai Sun
@Date 26-September-93
refined parameters for urethanes
#reference 8
@Author Huai Sun
@Date 26-October-93
estimated parameters based on literature survey and ab initio calculations.
#reference 9
@Author Huai Sun
@Date 1-November-94
added parameters for silanes.
#reference 10
@Author Joerg-R. Hill
@Date 2-December-92
parameters for zeolites
#reference 11
@Author Behnam Vessal
@Date 9-June-95
parameters for metals were added
#reference 12
@Author Huai Sun
@Date 12-October-95
added 2-pyridinol; added polyphosphazene
#reference 13
@Author LAMMPS Mailing List
@Date 8-October-13
added hydroxy-apatite related parameters
#end
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