suppmat1782.doc 808KB Jun 05 2011 09:30:53 PM

Derivation of Class II Force Fields. VIII. Derivation of a General
Quantum Mechanical Force Field For Organic Compounds

Carl S. Ewig, Rajiv Berry, Uri Dinur, Jörg-Rüdiger Hill, Ming-Jing Hwang, Haiying Li, Chris
Liang, Jon Maple, Zhengwei Peng, Thomas P. Stockfisch, Thomas S. Thacher,
Lisa Yan, Xiangshan Ni, and Arnold T. Hagler

Supplementary Material

Table 1.

Compounds Comprising the Training Set of Molecular Structures Used for

Parameterizing the Force Field.

Acetals/hemiacetals
1,1,2-trihydroxyethane
1,1,3-trihydroxypropane
1,1,4-trihydroxyethylmethyl ether
1,1-dihydroxybutane
1,2,2-trihydroxypropane

1,3,5,7-tetraoxacane
1,3,5-trioxane
1,3-dihydroxymethylethyl ether
1,3-dioxane
1,3-dioxolane
2,2,3-trihydroxybutane
2-deoxy--D-glycerotetrafuranose
2-hydroxytetrahydrofuran
3-hydroxymethylethyl ether
dihydroxymethyl ether
dimethoxymethane
hydroxyethoxymethane
hydroxymethoxymethane
Alcohols
cyclobutanol
cyclohexanol
ethanol
2-propanol
methanol
2-butanol

1

Aldehydes/ketones
acetaldehyde
acetone
butanone
cyclobutanone
cyclopropanone
cyclopropylcarboxaldehyde
formaldehyde
isobutyraldehyde
n-butyraldehyde
propionaldehyde
succinaldehyde
Alkanes
1,1-dimethylcyclopropane
1,2-dimethylcyclopropane
cyclobutane
cyclohexane

cyclopentane
cyclopropane
ethane
isobutane
isopentane
methane
methylcyclobutane
methylcyclopropane
n-butane
neopentane
n-pentane
propane
Alkenes
1,2,6,7,8,9-hexahydronaphthalene

2

1,3,6,8-nonatetraene
1,3-hexadiene
1,3-pentadiene

1,4-pentadiene
1,5-hexadiene
1-butene
1-methyl-cyclopentadiene
1-pentene
1-vinyl-cyclohexene
2-(isopropenyl)butadiene
2,3-dimethylbutadiene
2-butadienyl-butadiene
2-butene
2-ethyl-butadiene
2-methyl-1-butene
2-methyl-2,4-pentadiene
2-methyl-2-butene
2-pentene
2-vinyl butadiene
3-methyl-penta-1,3-diene
4,5-dimethyloctatetraene
4-methyl-1,3,5,8-octatetraene
4-methyl-1,3,6,8-nonatetraene

4-methyl-1,3-hexadiene
butadiene
cyclobutene
cycloheptatriene
cyclooctatetraene
cyclopentadiene
cyclopentene
decapentaene

3

dodecahexaene
ethylene
hexadecaoctaene
hexatriene
isobutene
octatetraene
propene
tetradecaheptaene
Alkynes

1-butyne
acetylene
phenyl ethyne
propyne
Amides
acetamide
azacyclopropanone
butyrolactam
formamide
methylazacyclopropanone
N,N-dimethylacetamide
N,N-dimethylformamide
N-ethylformamide
N-formylalanineamide
N-formylazeridine
N-formylformamide
N-formylglycineamide
N-formyl-N-methylglycineamide
N-methylacetamide
N-methylformamide

propionamide
urea

4

Amines
azetidine
aziridine
cyclobutylamine
cyclopropylamine
dimethylamine
ethylamine
ethylenediamine
isopropylamine
methylamine
Ammonium cations
ammonium
choline
dimethylammonium
ethanolammonium

methylethylammonium
methylphosphorylcholine
n-propylammonium
t-butylammonium
tetramethylammonium
trimethylammonium
Aromatic acids/esters
2-imidazolecarboxylic acid
2-methylbenzoic acid
2-pyridinecarboxylic acid
2-pyrimidinecarboxylic acid
4-imidazolecarboxylic acid
4-methyl-5-imidazolecarboxylic acid
5-imidazolecarboxylic acid
5-methyl-4-imidazolecarboxylic acid
5-pyrimidinecarboxylic acid

5

benzoic acid

methyl benzoate
methyl-4-imidazolecarboxylate
Aromatic alcohols/ethers
2-ethoxy pyridine
2-hydroxy imidazole
2-hydroxy pyridine
2-hydroxy pyrimidine
2-methoxy imidazole
2-methoxy pyridine
2-methoxy pyrimidine
4-ethoxy imidazole
4-hydroxy imidazole
4-methoxy imidazole
5-hydroxy imidazole
anisole
ethoxy benzene
Aromatic amides
1,2,3,5-tetrazole-4-carboxamide
2-furamide
2-methylbenzamide

2-pyridinecarboxamide
2-pyrimidinecarboxamide
3-methyl-pyridine-2-carboxamide
4-methyl-imidazole-5-carboxamide
5-methyl-imidazole-4-carboxamide
benzamide
imidazole-2-carboxamide
imidazole-4-carboxamide
imidazole-5-carboxamide
N-methyl-2-furamide

6

N-methyl-2-pyridinecarboxamide
N-methyl-2-pyrimidinecarboxamide
N-methyl-benzamide
N-methyl-imidazole-2-carboxamide
N-methyl-imidazole-5-carboxamide
N-methyl-oxazole-2-carboxamide
N-methyl-pyrrole-3-carboxamide

N-methyl-thiazole-2-carboxamide
N-phenyl-acetamide
N-phenyl-benzamide
N-phenyl-urea
oxazole-2-carboxamide
pyrimidine-5-carboxamide
pyrrole-3-carboxamide
thiazole-2-carboxamide
thiophene-2-carboxamide
Aromatic amines
(2-methyl-phenyl) methyl amine
(5-methyl-4-imidazolyl) methyl amine
2-imidazolyl ethyl amine
2-pyridyl methyl amine
2-pyrimidinyl methyl amine
4-imidazolyl ethyl methyl amine
4-imidazolyl methyl amine
5-imidazolyl methyl amine
phenyl ethyl amine
phenyl ethyl methyl amine
phenyl methyl amine
Aromatic ammonium
N-methyl anilinium
2-imidazolyl ammonium

7

2-methyl-anilinium
2-pyridyl ammonium
2-pyrimidinyl ammonium
3-pyridyl ammonium
4-imidazolyl ammonium
4-methyl-imidazolyl-5-ammonium
5-imidazolyl ammonium
5-methyl-imidazolyl-4-ammonium
anilinium
N-methyl-imidazolyl-2-ammonium
N-methyl-imidazolyl-4-ammonium
N-methyl-imidazolyl-5-ammonium
N-methyl-pyridyl-2-ammonium
N-methyl-pyrimidinyl-2-ammonium
Aromatic amidine cation
2-imidazole-carboxamidine
2-pyridine-carboxamidine
2-pyrimidine-carboxamidine
3-methyl-pyridine-2-carboxamidine
3-pyrrole-carboxamidine
4-imidazole-carboxamidine
4-methyl-imidazole-5-carboxamidine
5-imidazole-carboxamidine
5-pyrimidine-carboxamidine
benzamidine
Aromatic rings
1,3,4-oxadiazole
1,3,4-thiadiazole
benzene
furan
imidazole

8

imidazolium cation
oxazole
pyrazine
pyrazole
pyridazine
pyridine
pyrimidine
pyrrole
thiazole
thiophene
triazine
Aromatic sulfones/sulfonamides
2-(methylsulfonyl)imidazole
2-(methylsulfonyl)pyridine
2-(methylsulfonyl)pyrimidine
3-(methylsulfonyl)pyrrole
4-(ethylsulfonyl)imidazole
4-(methylsulfonyl)imidazole
5-(methylsulfonyl)imidazole
benzenesulfonamide
imidazole-2-sulfonamide
imidazole-4-sulfonamide
imidazole-5-sulfonamide
methylphenyl-sulfone
N-ethyl-methanesulfonamide
N-ethyl-N-methyl-methanesulfonamide
N-methyl-benzenesulfonamide
N-phenyl-methanesulfonamide
pyridine-2-sulfonamide
pyrimidine-2-sulfonamide
pyrrole-3-sulfonamide

9

Azoalkanes
1-pyrazoline
azomethane
di(diazenyl)-ethane
di(diazenyl)-methane
diazene
ethyldiazene
isopropyldiazene
methyldiazine
propyldiazene
t-butyldiazene
tetrahydro-pyradazine
Bridged aromatics
2-(fur-2-yl)pyrrole
2-(pyridin-2-yl)furan
2-(pyridin-2-yl)pyrrole
2-(pyridin-2-yl)thiophene
2-(thien-2-yl)furan
2-(thien-2-yl)pyrrole
2,2’-bifuran
2,2’-bipyridine
2,2’-bipyrrole
2,2’-bithiophene
2-phenyl-furan
2-phenyl-pyridine
2-phenyl-pyrimidine
2-phenyl-pyrrole
2-phenyl-thiophene
3-phenyl-isoxazole
4-phenyl-1,2,3,5-tetrazole
4-phenyl-oxazole

10

5-(thien-2-yl)pyrazole
5,5’-bithiazole
biphenyl
Carbamates
carbamic acid
methylcarbamate
N,N-dimethyl carbamate
N,N-dimethyl methylcarbamate
N-methyl carbamate
N-methyl methylcarbamate
Carbonates
carbonic acid
dimethyl carbonate
methyl carbonate
Carboxylate anions
acetate
formate
propionate
Carboxylic acids
acetic acid
formic acid
glycolic acid
glyoxylic acid
propionic acid
pyruvic acid
Clorinated hydrocarbons
1,2-dichlorobenzene
1,5-dimethyl-4-chloro-imidazole
2-chloroimidazole
2-trichloromethyl imidazole
4-chloro-5-methyl imidazole

11

4-chloroimidazole
4-methyl-5-chloro imidazole
4-trichloromethyl imidazole
4-trichloromethyl-5-methyl imidazole
5-chloroimidazole
5-trichloromethyl imidazole
benzotrichloride
chlorobenzene
chlorotoluene
Dialkyl phosphate anions
dimethyl phosphate
methylethyl phosphate
Disulfides/sulfides/thiols
1,2-dithiethane
1,2-dithiirane
1,3-dithiacyclopentane
1-methyl-1-methylthiocyclopropane
1-methylcyclopropane-1-thiol
2-methylthioethane-1-thiol
2-methylthiopropane
cyclobutanethiol
cyclopentanethiol
cyclopropanethiol
dimethyl disulfide
ethane-1,2-dithiol
ethanethiol
ethyl hydrogen disulfide
hydrogen disulfide
methanethiol
methyl hydrogen disulfide
methylthiocyclobutane

12

methylthiocyclopentane
methylthiocyclopropane
methylthioethane
methylthiomethane
methylthiomethanethiol
methylthiopropane
propane-2-thiol
propanethiol
tetrahydrothiophene
thietane
thiirane
Esters
3-formyl propanal
acetolactone
ethyl formate
methyl acetate
methyl formate
methyl glycolate
propiolactone
Ethers
dimethyl ether
methyl ethyl ether
methyl isopropyl ether
oxetane
oxirane
Fluorinated hydrocarbons
1,2-difluorobenzene
1-trifluoromethyl-2-methylbenzene
2-fluoro imidazole
2-trifluoromethyl imidazole
4-fluoro-5-methyl imidazole

13

4-fluoroimidazole
4-methyl-5-fluoroimidazole
4-trifluoromethyl imidazole
4-trifluoromethyl-5-methyl imidazole
5-fluoroimidazole
5-trifluoromethyl imidazole
benzotrifluoride
fluorobenzene
fluorotoluene
Hydrazines
hydrazine
methyl hydrazine
N,N,N’-trimethyl hydrazine
N,N’-dimethyl hydrazine
N,N’-methylethyl hydrazine
N,N-dimethyl hydrazine
N,N-methylethyl hydrazine
N-isopropyl hydrazine
pyrazolidine
tetramethyl hydrazine
Nitroaromatics
1-nitro-2-methyl benzene
2-nitroimidazole
4-methyl-5-nitroimidazole
4-nitro-5-methylimidazole
4-nitroimidazole
5-nitroimidazole
nitrobenzene
Phosphate dianions
ethyl phosphate
hydrogen phosphate

14

isopropyl phosphate
methyl phosphate
phenyl phosphate

15

Table 2. Quantum Mechanical Force Field Parameters.
_____________________________________________________________
Bond length terms, E 2Kb (b  b0 ) 2  3Kb (b  b0 ) 3  4Kb (b  b0 ) 4
_____________________________________________________________
2
3
4
b0
Kb
Kb
Kb
_____________________________________________________________
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c"
c"
c"
c"
c"
c'
c'
c'
c'
c'
c'
c+
c+
c+
ccc
c
c
c

c
c"
c'
cc
cl
co
cp
ct
f
h
n
n+
n
na
nh
nn
o
s
s"
cp
h
n
o
o'
co
cp
h
n
o
o'
cp
h
n
h
oc
cp
h
n

1.5260350
1.5125400
1.5020147
1.5483090
1.5051820
1.7823000
1.5126610
1.4999604
1.4695512
1.3236000
1.0846560
1.4407485
1.5228145
1.4660388
1.4516810
1.4415620
1.4415620
1.4019350
1.8201467
1.7875870
1.4702000
1.0961880
1.3982970
1.3424750
1.1929380
1.5102700
1.4959795
1.0929341
1.4000862
1.3424750
1.1898792
1.4700000
1.0863848
1.3631202
1.1330640
1.2338980
1.3311460
1.4632804
1.0750570
1.3850661

309.89988
323.03196
367.19212
297.7451
346.13442
249.12229
390.57695
409.37169
404.41436
537.74228
415.84688
434.48963
288.91285
362.15770
378.28874
403.90825
403.90825
414.05934
245.98034
268.69147
427.71666
390.85012
443.40625
472.73190
1128.4859
333.21819
391.48546
402.74935
467.86594
472.73190
1157.0383
453.56575
422.32795
604.42083
293.9728
889.1913
746.94016
455.90884
447.58678
540.38223

16

-518.88533
-481.72576
-482.52231
-528.266
-645.15327
-374.73117
-440.62528
-639.53851
-759.38519
-1082.2960
-843.77460
-742.19076
-577.95491
-708.26683
-723.51280
-676.41918
-676.41918
-863.69713
-423.13191
-396.42741
-432.62860
-799.19280
-689.47285
-1067.2804
-2573.6852
-522.26834
-464.58560
-857.77151
-544.00237
-1067.2804
-2686.0718
-372.57821
-865.16683
-769.28210
-700.95200
-1929.8400
-1377.5781
-602.81771
-887.83660
-612.86278

703.00732
490.00000
574.37074
538.0181
376.65895
336.41105
287.40386
495.04714
1024.1480
1257.7743
1029.9778
475.89448
667.41371
617.90766
1032.5587
650.00000
650.00000
1357.8223
274.28647
594.51548
642.51686
897.79851
1415.2845
1633.3625
3155.5216
490.00000
197.55506
983.77871
2018.8207
1633.3625
3575.8930
179.12791
1123.5022
2284.8314
1041.1590
2323.2910
1679.0981
-16.12737
956.51260
407.28594

c n
cl cp
co h
co nh
co o
cp cp
cp cpb
cp ct
cp f
cp h
cp n
cp n'
cp n+
cp n
cp nh
cp nn
cp np
cp o
cp op
cp s
cp s"
cp sp
cpb cpb
cpb nh
cpb nn
cpb np
cpb op
cpb sp
ct ct
ct h
h s
h s"
h n
h n
h na
h nh
h nn
h o
h o
h+ n+
n s"
n' o'
n n
na na
nh np
np np
np op

1.2599263
1.7272000
1.0817690
1.4415620
1.3872950
1.4275413
1.4275413
1.4346631
1.3195000
1.0709400
1.3582877
1.4181355
1.4843725
1.4300000
1.3616467
1.3582877
1.3334516
1.3540337
1.3584288
1.7744256
1.7145627
1.7349164
1.4742360
1.3616467
1.3828569
1.3334516
1.3584288
1.7349164
1.1875376
1.0562187
1.3259615
1.330408
1.0013545
1.0165185
1.001386
1.0015060
1.0015060
0.946532
0.970000
1.0119204
1.652555
1.1948000
1.2192111
1.4358696
1.2872558
1.2696513
1.3611462

936.54686
327.71180
422.51099
403.90825
466.01982
438.79209
438.79209
452.50609
557.41119
466.33336
601.91527
509.65228
380.88502
404.18901
562.35033
601.91527
576.22904
548.51948
470.01045
272.96562
349.94694
287.33122
404.35389
562.35033
515.90524
576.22904
470.01045
287.33122
1447.3524
516.65405
352.53248
341.86018
576.24337
502.45649
569.19520
571.29631
571.29631
682.70024
563.2800
538.24267
424.44931
976.73770
1077.8521
407.59874
636.16453
739.27311
473.78075

17

-2079.2345
-550.99661
-883.95475
-676.41918
-824.08529
-703.30292
-703.30292
-791.87535
-1135.4643
-989.32036
-715.49795
-481.73771
-693.43613
-693.58910
-759.20705
-715.49795
-1152.1284
-777.90554
-560.19556
-448.60990
-438.37938
-383.33133
-685.60397
-759.20705
-445.31769
-1152.1284
-560.19556
-383.33133
-2692.5878
-992.21427
-640.03642
-654.82317
-1309.4765
-1179.6088
-1309.2705
-1300.7844
-1300.7844
-1644.7502
-1428.2200
-1199.1973
-673.86653
-2500.0844
-2231.9270
-492.66272
-1040.2060
-1662.0365
-636.05190

2693.7451
511.59920
1102.3829
650.00000
875.55044
1656.1174
1656.1174
902.58397
1382.5364
1120.4285
1287.1507
273.75505
754.58459
1210.3605
379.19691
1287.1507
1685.6466
750.00000
807.60697
594.46579
319.53738
885.62025
255.93191
379.19691
2813.4492
1685.6466
807.60697
885.62025
3266.7206
1241.0629
718.54703
627.78457
1818.2515
1580.5638
1525.7385
1908.3421
1908.3421
2570.2126
1902.1200
1737.6580
694.46086
3672.4375
2681.5348
1146.2996
965.30103
3047.7024
837.50000

np
o
o
o'
oos

sp
p
ps"
p
ps

1.6485995
1.6354935
1.6997274
1.435736
1.4703638
1.4968054
2.0818932

364.49484
398.67842
341.95620
814.84012
785.88168
683.42789
212.21289

-545.62257
-622.23348
-557.68919
-1897.2198
-1629.6214
-1401.9900
-102.04010

650.00000
826.84440
360.06776
2627.9370
2056.5623
1933.7442
820.35444

_____________________________________________________________
Bond angle terms, E  2K (   0 ) 2  3K (   0 ) 3  4 K (   0 ) 4
__________________________________________________________________
2
3
4
0
K
K
K
__________________________________________________________________
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c"
c"
c"
c'
c'
c'
c'
c'
ccc
c
cl
cl

c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c

c
c"
c'
cc
co
cp
ct
h
n
n+
n
na
nh
nn
o
s
s"
h
n
o
co
h
n
nn
o
h
n+
c
h
cl
cp

112.6733
109.3104
110.60960
104.4914
112.7627
112.6733
110.87683
112.40156
110.7700
116.11920
110.06674
110.01469
111.9100
114.30180
114.30180
109.8866
111.94106
103.0133
107.8594
100.5663
106.1764
108.5295
108.44949
109.48634
100.5663
106.1764
109.6708
99.149819
113.0090
110.0566
108.05620
110.84480

49.333322
51.717003
39.984728
37.351060
57.056874
49.333322
46.384385
71.688196
51.752378
60.521097
75.189000
67.143609
75.798647
50.784387
50.784387
68.087547
56.363279
39.863768
47.544657
62.019771
92.901705
61.874592
56.684116
83.322980
62.019771
92.901705
45.141110
75.209985
55.212355
51.533586
119.17813
73.628621

18

-9.292140
-9.873451
-8.0002457
-5.24080
-13.282870
-9.292140
-9.5723650
-15.99149
-13.238528
-16.139800
-14.936869
-16.574116
-16.649951
-12.555196
-12.555196
-10.44224
-12.320613
-4.997101
-21.856861
-6.266964
-15.73263
-11.29179
-10.171698
-17.650439
-6.266964
-15.73263
-8.79486
-6.5397661
-12.81934
-17.848113
-21.115026
-15.164978

-11.933306
-10.985798
-8.3404151
-7.7703600
-12.374729
-11.933306
-9.8516426
-15.337854
6.4033174
-13.276761
-15.993247
0.0000000
-16.32768
-11.100408
-11.100408
-16.334315
-12.065038
-8.2505825
0.0000000
-12.743484
-60.905123
-13.093417
-11.845763
-17.815927
-12.743484
-60.905123
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co
co
co
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ct
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h
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c
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c
c
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c
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c
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h
nh
o
cp
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110.7700
114.3018
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109.52304

51.752378
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19

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h
h
n
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c'
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c'
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c+
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c
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cp
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o
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h
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cp
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92.02086
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38.088412
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20

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c+ cp cp
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109.69689
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49.888689
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21

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nh cp s"
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116.98038
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22

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c n+ h+
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110.24527
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23

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105.41543
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_____________________________________________________
Torsion terms, E  1K (1  cos )  2K (1  cos2)  3K (1  cos3)
_____________________________________________________
1
2
3

K
K
K
_____________________________________________________

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-0.2524388
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29

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c
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30

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c
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31

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1.0240361
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n
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0.5158710
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32

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c
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-0.0689930
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33

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c+ cp cp np
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h cp cp h
h cp cp n
h cp cp n'
h cp cp n+
h cp cp n
h cp cp nh
h cp cp nn
h cp cp np
h cp cp o

0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.8387001
0.8387001
0.0000000
0.0000000
-0.5981992
0.0665478
0.0000000
0.0665478
0.0000000
0.2880030
0.0665478
-0.1595407
-0.0818478
0.0000000
-0.0436912
0.0000000
0.0000000
-0.5981992
0.0000000
-0.1595407
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
-0.4609921
0.0000000
-0.5246002
0.0000000

4.8008684
5.5012122
2.3713886
3.1287769
3.9100858
1.7567838
3.8894499
1.2351869
4.1613766
1.6476301
3.2134942
3.2134942
4.5887936
4.9818347
4.4798323
2.8965141
5.2876588
2.8965141
2.6500890
3.0652084
2.8965141
2.9974578
3.1774125
4.0022942
2.9917989
4.7699017
3.3335900
4.4798323
3.7833309
2.9974578
4.0022942
2.4816472
0.2401181
0.1857063
2.7898594
1.6509480
2.4673774
0.1550000
1.8550747
1.0543716
1.4233397
1.9690064
0.0000000
0.9401836
1.0543716
2.9567434
1.3571182

34

0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0961356
0.0961356
0.0000000
0.0000000
0.1744142
-0.2936622
0.0000000
-0.2936622
-0.6542472
-0.3876079
-0.2936622
-0.1041586
-0.5874647
-0.6382762
-0.3367826
0.0000000
-0.9841941
0.1744142
0.0000000
-0.1041586
-0.6382762
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
0.0000000
-0.9276429
0.0000000
-0.3671567
0.0000000

h
h
h
h
n
n
n'
n'
n+
n+
nh
nh
nh
nh
nh
nh
nn
np
np
np
np
np
o
o
op
op
sp
cp
cp
cp
cp
cp
cp
cp
h
h
h
h
h
h
h
np
np
op
op
sp
sp

cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp
cp

cp op 0.0000000
cp s
0.0000000
cp s" 0.0000000
cp sp -7.5502850
cp nh 0.1068578
cp np 0.0461186
cp nh 0.0000000
cp np 0.0000000
cp nh 0.1068578
cp np 0.0461186
cp nh 0.0342248
cp nn 0.1068578
cp np -0.2020870
cp o
0.0000000
cp op 0.2786860
cp s" 0.0000000
cp np 0.0461186
cp np 0.7838851
cp o
0.0000000
cp op 0.0000000
cp s" 0.0000000
cp sp 0.0000000
cp o
0.0000000
cp op 0.0000000
cp op 0.0000000
cp sp 0.1616379
cp sp 0.0000000
cpb cp 0.8387001
cpb cpb -0.7144289
cpb nh 0.2880030
cpb nn 0.0000000
cpb np -0.1595407
cpb op 0.0000000
cpb sp 0.0000000
cpb cp -0.5981992
cpb cpb 0.0000000
cpb nh -0.4609921
cpb nn 0.0000000
cpb np -0.5246002
cpb op 0.0000000
cpb sp -7.5502850
cpb cpb -0.0555556
cpb sp
0.0000000
cpb cpb 0.0000000
cpb np
0.0000000
cpb cpb 0.0000000
cpb np 0.0000000

3.1415967
2.9590094
2.1384348
2.2500225
0.5117835
1.8632020
6.2316968
1.8370446
0.5117835
1.8632020
1.9987263
0.5117835
3.3146949
1.0000000
5.1456360
3.3621254
1.8632020
5.4695473
1.0
0.5000000
4.1511723
1.3491982
1.3571182
1.0000000
0.0916946
2.8530742
0.6290150
3.2134942
6.8328548
3.0652084
4.5125032
2.9974578
4.0022942
3.3335900
4.4798323
1.2608844
0.9401836
1.3666174
2.9567434