NASA Technical Memorandum 101674

COMPUTED STRUCTURES OF POLYIMIDES MODEL COMPOUNDS

H, TAt AND D, H, PHILLIPS

Y

(NASA-T_-IOI07_) COMPUTED STRUCTURFS OF

POLYIMI_ES MODEL COMPOUNDS (NASA) 9g p

CSCL lID

G)124

JUNE 1990

N?O-25195

N/ SA

i%lalional Aeronaulicsand

Space Administration

Langley Research Center

Hampton, Virginia 23665-5225

COMPUTED STRUCTURES OF POLYLMIDES MODEL COMPOUNDS

H. Tai and D. H. Phillips

National Aeronautics and Space Administration, Langley Research Center

Hampton, Virginia 23665-5225, U.S.A.

Abstract -- Using a semiempirical approach, a computer study has been made of 8 model

compounds of polyimides. The compounds represent subunits from which NASA-Langley Research

Center has successfully synthesized polymers for aerospace high performance material

application, including one of the most promising, LaRC-TPI polymer. Three dimensional graphic

display as well as important molecular structure data pertaining to these eight compounds are

obtained.

I. Introduction

The utilization of computational chemistry as a routine procedure in chemical research is

rapidly coming of age. The greatest economic and scientific benefits of these techniques come

from allowing chemists to build three-dimensional models of chemical structures whose activity
andpropertiescanbepredictedbeforetheyaresynthesizedand tested. Molecular computer

graphics are used to simulate and visualize what various prototype compounds look like in terms

of their molecular structure, shape, and topology. It is well known that the chemical and

physical properties of molecules are dependent upon their equilibrium and transition electronic

structures, and much of quantum chemical research is concerned with the accurate prediction of

molecular structure and properties: Properties such as electronic densities, electron

affinities, electrostatic potentials, chemical reactivity, dipole and quadrupole moments can all

be calculated using quantum chemical computational techniques. Other physical properties, such

as ionization potentials, heats of formation and activation energies, harmonic force constants,

and vibrational frequencies can also be estimated. Currently, there are three types of

calculations that are being applied. (1) LCAO-SCF approaches to ab initio Hartree Fock

calculations historically break down into two steps: the calculation and storage of all 2-

electron integrals over the operators in the Hamiltonian; and the iterating over the Fock matrix

in order to achieve a self-consistent energy' . On the order of N 4 molecular integrals (where N

is the number of basis functions) must be evaluated to determine the energy' . This method is

capable of giving accurate results; however, as the system becomes larger, it utilizes extensive

computing resources. (2) Semi-Empirical methods have evolved that describe the backbone

framework of the structure on the basis of classical mechanics and add a semiempirical

Hamiltonian to describe the electron system. (3) Simpler (empirical) methods use a purely

2
classicalpotentialfunctionmodel.Thetheoryanddetaileddescriptionscanbefoundin the

3

literature . In this report, the intermediate semiempirical approach has been adopted for the

investigation of eight compounds. Langley researchers recently have successfully synthesized

some promising polymers incorporating these groups, including LaRC-TPI.

il. Methods and Procedures

In this calculation, we opt to use two existing software packages which are available to

us at this time. The first package, XIRIS molecular modeling system, version 1.0, a commercial

package ' allows us to set up and create the molecule by inputting the relevant information,

such as different atomic species and bond types (single bond, or double bond, or ring structure

[

etc.) Then, the XIRIS takes this two dimensional graphic input information and calculates a low

energy conformation of the molecule using a classical molecular mechanics approach. Essentially,

this package adopts the view that a molecule is a collection of particles held together by

simple harmonic or elastic forces. These forces can be defined by a potential energy function

whose terms depend on the atomic coordinates. This function can then be minimized to obtain a

least strain, three dimensional model of the molecule. To implement a molecular modeling system,

a potential energy function to calculate a strain for the molecule and an algorithm to minimize

the strain are required. The algorithm used in this system is a descendent of the one developed
by Wipkeand colleaguesatPrincetonduringtheearly 1970s.Thepotentialenergycontainsfive

majorterms:

1.A bondstretchingtermbaseduponHooke'slaw.Thestandardbondlengthsandforce

constantsareobtainedfrom thebonddatafile.

2.A bondangletermbaseduponHooke'slaw.Thestandardbondanglesof 109.5,120.0,and

f,

180.0 degrees are used for sp3, sp2, and sp type atoms, respectively.

3. A non-bonded repulsion term or Van der Waal's term calculated using a modified Hooke's

law.

4. A torsional term based upon Hooke's law.

5. A stereoisomer term which increases the strain of any chiral center.

Once a molecule has been modeled, the XIRIS system has several commands that allow us to

determine various parameters as well as information about the geometry of the structure. It also

can orient the structure into a good position for viewing and for drawing options.

One important final output from XIRIS consists of a set of atomic coordinates corresponding to

the lowest energy conformation along with other information pertaining to this particular

molecule. This information can then be input to the second of our modeling programs (Quantum

mechanical extension of the consistent force field to PI electron systems, by A. Warshel and M.

Levitt), which is based on the CHARMM program (which stands for Chemistry at HARvard

!

Macromolecular Mechanics) . The program uses empirical energy functions to model the a

4
electronsof macromolecularsystemscombinedwitha semiempiricalHartreeFockmodelforther_

electronsandcalculatesequilibriumconformationsandthevibrationalfrequenciesof normal

modesof thegroundstates of large conjugated molecules, The energy and oscillator strengths of

electron transitions are also calculated. The equilibrium geometries are calculated by

minimization of the molecular energy with respect to the complete set of 3N Cartesian

coordinates. The vibrational normal modes are calculated by diagonalization of the matrix of

second derivatives of the potential with respect to the mass-scaled Cartesian coordinates at the

|

calculated minimum . The empirical energy function which is based on separable internal

coordinates and pairwise nonbonded interactions contains similar but more elaborate terms than

XIRIS. Therefore, CHARMM should be capable of predicting more reliable results than a purely

empirical model such as XIRIS, Nevertheless, the results from the two programs should be

similar, and this is in fact what we have obtained. These two modeling programs have been

I

applied to eight model compounds for polymers recently developed at Langley research center.

The names of the compounds as well as aliases (in brackets) are listed in the following.

1. N-phenylphthalimide [ltpl]

2. N-(3-benzoylphenyl)phthalimide [ltp2]

3.4-benzoyl-N-phenyiphthalimide [ltp3]

4. N-(4-phenoxyphenyl)phthalimide [ltp4]

5. N-phenyl-4-phenoxyphthalimide [ltp5]
6.N,N'-diphenylpyromellitimide [ltp6]

7. N,N'-diphenyl-3,4,3',4'-benzophenoeteu'acarboxylicdiimide [ltp7]

8. N,N'-diphenyl-3,4,3',4'-oxydiphthalimide [ItpS]

III. Results

For brevity, the compounds are renamed ltpl .... to ltp8 and each output is listed

separately. As mentioned earlier, the results predicted by the two programs are similar, so we

choose to present the structure results generated by CHARMM, while the graphic results are

created by the XIRIS program (simply, the CHARMM program does not have the graphic capability).

With the atoms labelled, one can easily identify each atom and the relevant structure data

associated with specific atom or bonds. For each molecule, the graphic presentations are given

first, e.g. Fig. na and Fig. nb. n being from 1 to 8. Fig, na labels the atoms, while Fig. nb

uses a space filled mode which shows dihedral angles and other aspects of the geometry more

clearly. After the graphic output, we list the structure results predicted by CHARMM. The main

products are the equilibrium structure constants, such as bond lengths and bond angles. With the

graphic display, we can easily identify those constants that would be considered the major

contribution for this exercise. In addition, the coordinates of each atom and the I.R. spectrum
of the molecule are listed. Finally, a plot of the I.R. radiation intensity (in arbitrary units)

versus wave number is given and denoted Fig. nc.

IV. Discussion

We have successfully applied two pieces of software to 8 LaRC-TPI compounds to obtain some

molecular structure constants - thereby gaining some understanding of those molecules. Initial

results, although not totally satisfactory, are quite encouraging. For example, we have compared

the I.R. spectrum of ltpl to the experimental result. Our calculation is able to predict the

major peaks, but misses one or two. The implication of this is not clear at this time. Whether

we can fine tune the force constants so that the I.R. spectrum is totally in agreement with the

experimental work without invalidating the structure constants is not clear. We will probably

look into this in the future. However, we believe the molecular constants given in this report

are fairly reliable.

7
References

1.J. Almlof, FaegriJr.,K.Korsell,J.Comp.Chem.,3,385-399,1982.

R.A.Blair, J.Comp.Chem.,7,500-512,1986.

M. F.Guest,andS.Wilson,"TheuseofVectorProcessorsin QuantumChemistry,"from

Supercomputersin Chemistry,AmericanChemistrySociety,1-37,1981.

J.A. Pope,Head-GordonM., J.Comp.Chem.,89,9, 5777-5786,1988.

A. K. Rappe,J.Comp.Chem.,5,471-479,1984.

O.Teleman,andB. Jonsson, J. Comp. Chem., 7, 58-66, 1986.

2. D. A. Dixon, "Computational Chemistry on Cray Supercomputer," Proceedings of the 2nd

International Symposium, 1988.

3. D. Fincham, Molecular Simulation 1, 1-45, 1987.

P. K. Weiner, and P. Kollman, J. Comp. Chem., 2, 287, 1981.

4. XIRIS, Molecular Modeling System, V.1.0, XIRIS Corporation, P.O. Box 787, New Monmouth, N. J.

07748, 1985.

5. A. Warshel and M. Levitt, QCPE 534, "Quantum Mechnical Extension of the Consistent ForceField Method," (VAX version), 1987.

6. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus,

J. Comp. Chem. 4, 187-217, 1983.
7.V. L. Bell,B.L. Stump,andH. Gager,J.Polym.Sci.,Poly.Chem.Ed. 14,2275(1976);D. J.

Progar,V.L. Bell andT. L. St.Clair,NASAResearchCenter,"PolyimideAdhesives",U.S.

PatentNo.4,065,345LAR 14101-1(1977);V.L. Bell,NASALangleyResearchCenter,"Process

forPreparingThermoplasticAromaticPolyimides",U.S.PatentNo.4,094,862(1978);A.K.

St.ClairandT. L. St.Clair,NASALangleyResearchCenter,"HighTemperaturePolyimideFilm

LaminatesandProcessforPreparationThereof',U.S.PatentNo.4,543,295(1985);A. K. St.

ClairandT. L. St.Clair,"A Multi-PurposeThermoplasticPolyimide",SAMPEQuarterly,Oct.

1981,pp.20-25.
_---_- -...

I0
FINAL RESULTS

BOND LENGTHS

(IN ANGSTROMS)

1.5167

1.4194

1.2560

1.4120

1 4842

1 4663

1 4246

1 4229

1 0794

1 4037

1.0836

1.4012

1.0830

1.4006

1.0836

1.4049

1.0792

1.2548

1.4895

1.4237

1.0903

1.3865

1.0913

1.4192

1.0873

1.3971

1.0815

itpl

TYPE

AA

AA

AO

AN

NA

NA

AA

AA

AH

AA

AH

AA

AH

AA

AH

AA

AH

AO

AA

AA

AH

AA

AH

AA

AH

AA

AH

ATOMS INVOLVED

6 16

6 5

16 17

16 21

21 20

21 15

20 19

20 1

19 22

19 0

0 25

0 4

4 24

4 3

3 23

3 1

1 2

15 18

15 5

5 9

9 14

9 8

8 13

8 7

7 12

7 10

10 11

BOND ANGLES

(IN DEGREES)

107.2721

121.9306

109.0341

107.6175

127.8592

128.9704

126.4385

107.4881

126.0041

121.5632

121.6451

TYPE

AAA

AAO

AAN

AAA

AAA

OAN

ANA

ANA

ANA

NAA

NAA

ATOMS INVOLVED

16 6 5

6 16 17

6 16 21

6 5 15

6 5 9

17 16 21

16 21 20

16 21 15

20 21 15

21 20 19

21 20 1

l!
127.3825

108.4881

116.7647

121.9641

121.5068

121.4800

122.0691

116.5294

119.5311

120.4133

120.0558

120.2925

119.3849

120.3228

120.0552

120.4404

119.5021

116.4433

124.1274

124.5013

115.5950

130.3099

114.0935

114.6534

131.3209

113.9673

115.7490

126.7259

117.3768

120.5397

NAO

NAA

AAA

AAH

AAA

AAA

AAH

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

OAA

AAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

21 15 18

21 15 5

19 20 1

20 19 22

20 19 0

20 1 3

20 1 2

22 19 0

19 0 25

19 0 4

25 0 4

0 4 24

0 4 3

24 4 3

4 3 23

4 3 1

23 3 1

3 1 2

18 15 5

15 5 9

5 9 14

5 9 8

14 9 8

9 8 13

9 8 7

13 8 7

8 7 12

8 7 10

12 7 10

7 10 11

DIHEDRAL ANGLES

(IN DEGREES)

177.2698

359.9604

1.9422

180.2727

175.1867

358.0881

358.1261

181.0268

11.8695

193.8308

188.4483

10.4095

183.6496

3.1152

6.5348

186.0004

TYPE

AAAO

AAAN

AAAA

AAAA

AANA

AANA

OANA

OANA

ANAA

ANAA

ANAA

ANAA

ANAO

ANAA

ANAO

ANAA

ATOMS INVOLVED

5 6 16 17

5 6 16 21

16 6 5 15

16 6 5 9

6 16 21 20

6 16 21 15

17 16 21 20

17 16 21 15

16 21 20 19

16 21 20 1

15 21 20 19

15 21 20 1

16 21 15 18

16 21 15 5

20 21 15 18

20 21 15 5

12
2.8660

182.8748

180. 9962

1.0050

177.8759

358.9374

359.7467

180.8089

178.9603

359.1006

358.9687

179.1091

179. 9477

-0.0000

0.0862

180.1399

180.1519

0.7449

0.2075

180.7997

359.3839

179.9720

178.3797

358. 9683

356.8451

176.3320

178.4453

357. 9322

191.8158

11.2807

9.8840

189.3489

186.0443

9.0444

5.5157

188.5158

181.5847

6.1606

4.5687

189.1446

177.6306

2.2719

176.7257

181.6001

176.5788

178.1300

180.6120

180.0000

178.9952

179.8629

179.9477

NAAH

NAAA

AAAH

AAAA

NAAA

NAAH

AAAA

AAAH

AAAH

AAAA

HAAH

HAAA

AAAH

AAAA

HAAH

HAAA

AAAH

AAAA

HAAH

HAAA

AAAA

AAAH

AAAH

HAAH

AAAN

AAAO

NAAA

OAAA

AAAH

AAAA

AAAH

AAAA

AAAH

AAAA

HAA

HAAA

AAAH

AAAA

HAAH

HAAA

AAAH

HAAH

AOAN

AAAA

AANA

NAAA

NOAA

AHAA

AAAH

AHAA

AHAA

_3

21 20 19 22

21 20 19 0

1 20 19 22

1 20 19 0

21 20 1 3

21 20 1 2

19 20 1 3

19 20 1 2

20 19 0 25

20 19 0 4

22 19 0 25

22 19 0 4

19 0 4 24

19 0 4 3

25 0 4 24

25 0 4 3

0 4 3 23

0 4 3 1

24 4 3 23

24 4 3 1

20 1 3 4

20 1 3 23

4 3 1 2

23 3 1 2

6 5 15 21

6 5 15 18

21 15 5 9

18 15 5 9

6 5 9 14

6 5 9 8

15 5 9 14

15 5 9 8

5 9 8 13

5 9 8 7

14 9 8 13

14 9 8 7

9 8 7 12

9 8 7 10

13 8 7 12

13 8 7 10

8 7 10 11

12 7 10 11

6 17 16 21

6 15 5 9

16 20 21 15

21 19 20 1

21 18 15 5

20 22 19 0

20 3 1 2

19 25 0 4

0 24 4 3
179.4138 AHAA

180.4476 AHAA

177.5346 AHAA

175.8707 AHAA

4 23 3 1

5 14 9 8

9 13 8 7

8 12 7 10

TOTAL ENERGY =

DIAGONAL CORE CONTRIBUTION =

BOND CONTRIBUTION =

NON-BOND CONTRIBUTION

REPULS CONTRIBUTION =

THETA CONTRIBUTION =

PHI CONTRIBUTION

-2600.4799804688 KCAL

-71.6000900269 KCAL

-2680.5073242188 KCAL

13.6627359390 KCAL

782.0302124023 KCAL

36.3170356750 KCAL

-680.3825073242 KCAL

lip1

-1.5550 1.2108 0.6166

-0.0402 1.2858 0.6196

0.5712 2.3588 0.8486

0.4842 0.0211 0.2745

1.9151 -0.3126 0.0652

2.9534 0.5883 .......

2.7460 1.5271 0.9297

4.3032 0.2975 0.1866

5.0658 1.0135 0.4696

4.6660 -0.9075 -0.4295

5.7080 -1.1294 -0.6242

3.6686 -1.8215 -0.7920

3.9371 -2.7578 -1.2668

2.3150 -1.5288 -0.5557

1.5992 -2.2663 -0.8850

-0.6493 -0.8908 0.0911

-0.6058 -2.1197 -0.1585

-1.9105 -0.1173

-3.2174 -0.6647

-3.2670 -1.7508

-4.4533 -0.0372

-5.3081 -0.7156

-4.8053 1.3351

-5.8708 1.5511

-3.9339

-4.3162

0.2635

0.1257

0.0438

0.0876

0.0766

0.0044

0.0184

2.4113 -0.1811

3.4193 -0.2681

VIBRATIONAL FREQUENCY

3096.61

3093.55

I.R. INTENSITY

0.22

1.44

14
3091.93

3089.63

3088.58

3079.36

3075.73

3074.97

3013.29

1632.80

1615.02

1603.48

1582.25

1570.63

1532.07

1525.82

1483.14

1476.27

1436.93

1410.26

1401.74

1336.34

1285.93

1255.79

1224.92

1205.33

1189.09

1171.86

1120.15

1087.00

1064.75

1059.49

1050.88

1028.91

1027.04

1015.52

989.21

966.06

943.11

906.61

874.03

863.85

854.23

815.55

771.34

746.75

720.92

682.88

664.76

627.72

620.10

604.69

564.84

0.05

2.11

2.32

1.16

1.65

0.66

1.21

0.63

0.04

0.87

O. 35

1.20

0.30

1.81

2.48

0.72

2.11

0.20

0.03

0.21

0.23

0.57

1.37

O. 63

1.02

0.07

0.08

0.35

0.00

0.20

1.01

1.94

0.07

0.17

0.04

0.47

0.19

0.09

1.28

0.61

0.00

0.74

3.44

0.35

0.36

0.03

1.71

0.20

0.78

0.86

2.05

15
554.88 0.56

501.51 0.08

478.53 1.27

471.82 1.22

4O7.10 0.95

391.06 2.30

369.83 0.99

349.01 0.25

320.85 0.53

297.98 1.63

274.94 1.00

232.02 0.14

193.96 0.71

145.42 1.57

134.12 1.20

112.22 1.37

60.61 1.20

32.58 0.65

14.87 0.05

8.58 1.81

8.58 0.05

7.11 1.53

7.11 0.05

VIBRATIONAL ENTHALPY AT ROOM TEMPERATURE =

ZERO POINT ENERGY = 116.75

ATOMIZATION ENERGY = -2483.73

124.87

16
c"

d}

¢..-

_I"_ @,J T0

O

17
•" '_:-I _=I

• •

' - --=-,-4._j, _-]

=,,_l

m_

m

I,,-

..--,_

C-I

18
FINAL RESULTS

mmnmm_B_mm--_u u_m

ltp2

BOND LENGTHS

(IN ANGSTROMS)

TYPE ATOMS INVOLVED

1.0823

1.4240

1.4159

1.5108

1 4143

1 2604

1 4941

1 4240

1 4172

1 0832

1.4007

1.0835

1.4035

1.0831

1.4026

1.0832

1.4065

1.0823

1.0800

1.4044

1.0839

1.3978

1.0824

1.4168

1.4747

1.4488

1.4442

1.2549

1.4878

1.4018

1.4200

1.0815

1.4106

1.0830

1.4099

1.0830

1.4114

1.0817

1.3985

1.4975

1.2509

AH

AA

AA

AA

AA

AO

AA

AA

AA

AH

AA

AH

AA

AH

AA

AH

AA

AH

AH

AA

AH

AA

AH

AA

AN

NA

NA

AO

AA

AA

AA

AH

AA

AH

AA

AH

AA

AH

AA

AA

AO

30 33

30 0

30 31

0 35

0 4

35 36

35 5

5 6

5 13

6 7

6 8

8 9

8 10

10 25

10 11

11 12

11 13

13 14

4 37

4 3

3 34

3 1

1 2

1 31

31 32

32 26

32 27

26 29

26 15

15 19

15 16

19 24

19 18

18 23

18 17

17 22

17 20

20 21

20 16

16 27

27 28

THETA ANGLES TYPE ATOMS INVOLVED

19
(IN DEGREES)

119.2105

118.7510

122.0303

119.7588

117.6019

118.3099

121.0586

122.4811

119.3792

122.1502

122.1130

120.8932

118.2205

119.5562

122.4294

117.9939

120.2585

120.9478

120.6678

120.9008

118.7666

119.7783

120.1637

120.0576

120.0145

119.7884

120.1956

119.8982

120.3580

119.7441

118.4267

116.9832

119.5123

120.6663

119.7905

118.5509

120.3849

120.9844

120.5148

125.6276

124.8577

109.2029

127.1440

107.2022

106.9416

127.3734

125. 6384

130.7406

108.3649

HAA

HAA

AAA

AAA

AAA

AAA

AAN

AAA

AAO

AAA

AAH

AAA

OAA

AAA

AAA

AAA

AAH

AAA

AAA

AAH

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAN

ANA

ANA

ANA

NAO

NAA

NAA

NAO

OAA

AAA

AAA

33 300

33 30 31 0 30 31

300 35

3004

30 311

30 31 32

3504

0 35 36 0 35 5 0 4 37 0 4 3

36 355

3556

355 13

65 13

567

568

5 13 11 5 13 14 7 6 8 6 8 9 6 8 10 9 8 10 8 10 25 8 10 11

25 10 11

10 11 12

10 11 13

12 11 13

11 13 14

3743

43 34

431

3431

312

31 31

21 31

1 31 32

31 32 26

31 32 27

26 32 27

32 26 29

32 26 15

32 27 16

32 27 28

29 26 15

26 15 19

26 15 16

2O
120.8679

121.7896

118.0236

121.1428

108.2676

120.1833

119.6645

121.0110

119.3236

119.4327

120.9519

119.6147

120.2020

118. 0032

121.7927

130.5669

125.2135

AAA

AAH

AAA

AAA

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAA

AAO

19 15 16

15 19 24

15 19 18

15 16 20

15 16 27

24 19 18

19 18 23

19 18 17

23 18 17

18 17 22

18 17 20

22 17 20

17 20 21

17 20 16

21 20 16

20 16 27

16 27 28

PHI ANGLES

(IN DEGREES)

356.1916

180. 6540

175.1219

359.5846

181.9128

5.8266

2. 9777

186.8916

355.7806

181.6340

171. 0927

356.9457

176.2860

357.5227

0.8783

182.1148

139.9417

318.2512

325.7300

144.0394

359.5429

181.4709

181.1586

3.0867

178.5291

357.7021

356.8637

176.0365

178.6070

TYPE

HAAA

HAAA

AAAA

AAAA

HAAA

HAAN

AAAA

AAAN

AAAO

AAAA

AAAO

AAAA

AAAH

AAAA

AAAH

AAAA

AAAA

AAAA

OAAA

OAAA

AAAH

AAA

AAAH

AAAA

AAAA

AAAH

AAAA

AAAH

AAAH

ATOMS INVOLVED

33 30 0 35

33 30 0 4

31 30 0 35

31 30 0 4

33 30 31 1

33 30 31 32

0 30 31 1

0 30 31 32

30 0 35 36

30 0 35 5

4 0 35 36

4 0 35 5

30 0 4 37

30 0 4 3

35 0 4 37

35 0 4 3

O 35 5 6

0 35 5 13

36 35 5 6

36 35 5 13

35 5 6 7

35 5 6 8

13 5 6 7

13 5 6 8

35 5 13 11

35 5 13 14

6 5 13 11

6 5 13 14

5 6 8 9

2!
358.9165

0.5067

180.8161

179.5489

359.0575

359.8574

179.3679

180.9820

0.8856

0.4902

180.3937

1.2035

181.1078

182.0101

1.9145

180.7301

2.7695

1.9058

183. 9448

176.6876

359.9094

358.7324

181.9538

357.2904

180.5908

173.3985

356. 6995

209. 9622

37.0784

33. 9621

221.0783

8.9640

187.5748

182.7845

1.3953

172. 3962

-0.0000

358.5171

186.1346

177.3259

359.2488

355. 9635

177.8867

1.5390

182.2483

179.4128

0.1187

178.2742

359.8430

359.9720

181.5423

AAAA

HAAH

HAAA

AAAH

AAAA

HAA

HAAA

AAAH

AAAA

HAAH

HAAA

AAAA

AAAH

AAAH

HAAH

AAAH

AAAA

HAAH

HAAA

AAAH

AAAA

HAAH

HAAA

AAAA

AAAH

AAAN

HAAN

AANA

AANA

AANA

AANA

ANAO

ANAA

ANAO

ANAA

ANAA

ANAO

ANAA

ANAO

NAAA

NAAA

OAAA

OAAA

AAAH

AAAA

AAAH

AAAA

AAAA

AAAA

AAAA

AAAA

568 10

7689

768 10

68 10 25

68 10 11

98 10 25

98 10 11

8 10 11 12 8 10 11 13

25 10 11 12

25 10 11 13 5 13 11 10 5 13 11 12

i0 11 13 14

12 11 13 14 0 4 3 34 0 4 3 1

3743 34

37431

4312

431 31

34312

3431 31

30 3113

30 3112

31 31 32

21 31 32

30 31 32 26

30 31 32 27 1 31 32 26 1 31 32 27

31 32 26 29

31 32 26 15

27 32 26 29

27 32 26 15

31 32 27 16

31 32 27 28

26 32 27 16

26 32 27 28

32 26 15 19

32 26 15 16

29 26 15 19

29 26 15 16

26 15 19 24

26 15 19 18

16 15 19 24

16 15 19 18

26 15 16 20

26 15 16 27

19 15 16 20

19 15 16 27
179.4872

359.8847

0.1856

180.5825

179.6368

-0.0000

0.0280

180.4117

179.5224

0.0791

359 9011

180 4593

359 9234

180 4934

177 9632

358 5305

1 0056

182 7747

173.5970

355.3663

178.9306

175.3119

176.1083

174.3766

178.8091

181.6159

178.1136

180.8067

179.6904

180.4926

180.0969

177. 9789

176.7584

173.8205

181.6330

172.5916

177. 8732

179.2756

178.0368

179.6093

179.6278

179.4199

AAAH

AAAA

HAAH

HAA

AAAH

AAAA

HAAH

HAAA

AAAH

AAAA

HAAH

HAAA

AAAA

AAAH

AAAA

HAAA

NAAA

NAAA

AAAO

AAAO

HAAA

AAAA

AAAN

AOAA

AHAA

AAAA

AHAA

AAAH

AHAA

HAA

AHAA

AHAA

AHAA

AANA

NOAA

NAAO

AAA

AHAA

AAAA

AHAA

AHAA

AHAA

15 19 18 23

15 19 18 17

24 19 18 23

24 19 18 17

19 18 17 22

19 18 17 20

23 18 17 22

23 18 17 20

18 17 20 21

18 17 20 16

22 17 20 21

22 17 20 16

15 16 20 17

15 16 20 21

17 20 16 27

21 20 16 27

32 27 16 15

32 27 16 20

15 16 27 28

20 16 27 28

33 0 30 31

30 35 0 4

30 1 31 32

0 36 35 5

0 37 4 3

35 6 5 13

5 7 6 8

5 11 13 14

6 9 8 10

8 25 10 11

10 12 11 13

4 34 3 1

3 2 1 31

31 26 32 27

32 29 26 15

32 16 27 28

26 19 15 16

15 24 19 18

15 20 16 27

19 23 18 17

18 22 1720

17 21 20 16

TOTAL ENERGY

DIAGONAL CORE CONTRIBUTION =

BOND CONTRIBUTION =

NON-BOND CONTRIBUTION =

-4304.0869140625 KCAL

-159.2570343018 KCAL

-4064.2814941406 KCAL

23.6613464355 KCAL

23
REPULS CONTRIBUTION =

THETA CONTRIBUTION

PHI CONTRIBUTION =

1013.5626220703 KCAL

40.9228553772 KCAL

-1158.6954345703 KCAL

ltp2

0.2170 0.1039 0.4734

-0.0367 0.9842 1.0498

1.5858 -0.1748 0.1965

2.6531 0.8013 0.6333

2.3131 1.8909 1.1678

4.1011 0.5801 0.3394

4.9161 1.6825 -0.0459

4.4880 2.6737 -0.1326

6.2698 1.5032 -0.3577

6.8668 2.3515 -0.6705

6.8504 0.2283 -0.2720

7.8956 0.0912 -0.5208

6.0757 -0.8635 0.1462

6.5260 -1.8452 0.2283

4.7160 -0.6908 0.4622

4.1558 -1.5478 0.8133

1.8778 -1.3261 -0.5713

2.8844 -1.5743 -0.8738

0.8538 -2.1879 -0.9967

1.1041 -3.0704 -1.5741

-0.4848 -1.8961 -0.7192

-1.2496 -2.5551 -1.1097

-0.8289 -0.7242 -0.0011

-2.2418 -0.3376 0.1682

-3.3557 -1.2526 0.3131

-3.2990 -2.4957 0.4748

-4.6012 -0.4400 0.2691

-5.9479 -0.8268 0.3137

-6.2400 -1.8629 0.4174

-6. 9304 0.1794 0. 2035

-7. 9790 -0.0905 0.2263

-6.5692 1.5342 0.0554

-7.3446 2.2851 -0.0329

-5.2133 1.9235 0.0127

-4.9499 2.9656 -0.1090

-4.2398 0.9251 0.1200

-2.7457 1.0123 0.0693

-2.0915 2.0514 -0.1695

VIBRATIONAL FREQUENCY

3094.10

3093.55

3092.86

I.R. INTENSITY

0.51

0.94

0.01
3092.60

3090.27

3090.02

3089.39

3089.20

3088.54

3087.97

3087.95

3086.28

3085.34

1668.63

1644.13

1638.14

1620.67

1612.12

1603.67

1590.51

1586.53

1565.14

1514.59

1511.81

1486.81

1480.30

1476.45

1452.92

1431.84

1412.02

1407.20

1390.28

1372.15

1351.03

1341.98

1295.58

1242.06

1222.37

1206.99

1175.59

1169.63

1159.11

1157.20

1137.27

1128.47

1116.27

1091.26

1079.95

1069.85

1067.17

1060.17

1054.96

1052.10

1048.46

25

0.00

0.06

2.03

1.04

0.72

1.95

1.83

1.48

2.86

2.15

0.11

0.72

0.66

0.15

0.28

2.35

0.40

0.15

1.58

3.05

1.61

0.32

0.74

1.75

0.44

0.16

0.22

0.07

0.11

0.15

0.16

0.45

0.83

2.63

0.05

0.40

0.29

0.50

0.04

0.11

0.60

0.39

1.10

0.75

0.45

0.14

0.00

0.11

0.18

0.07

0.19
1039.83

1037.47

1020.07

1011.70

971.55

959.95

953.89

926.28

917.93

890.96

875.59

815.70

788.87

786.92

776.94

772.28

739.81

703.19

699.69

675.60

674.31

661.42

642.39

635.08

588.02

570.22

559.57

538.88

536.72

504.25

459.89

452.33

434.97

421.27

413.35

392.67

388.22

377.98

340.84

325.02

290.82

282.95

245.84

203.73

176.27

164.75

150.36

146.55

109.81

88.73

62.13

0.44

1.19

0.13

0.15

0.39

0.01

0.34

2.39

0.00

0.31

0.02

2.32

3.45

0.09

0.44

3.97

0.11

0.73

0.00

0.30

0.07

1.19

1.00

0.82

0.43

0.26

0.75

0.01

0.26

2.54

0.11

1.51

0.68

0.16

0.39

0.60

0.07

5.22

O. 92

0.08

0.26

0.71

0.42

0.47

0.30

3.01

0.55

1.29

0.72

0.25

0.14

26
46.01

38.35

17.00

9.81

9.81

9.81

9.78

9.78

VIBRATIONAL ENTHALPY

ZERO POINT ENERGY =

ATOMIZATION ENERGY =

1.25

0.11

1.07

1.64

1.07

1.64

1.06

1.64

AT ROOM TEMPERATURE

177.39

-4126.70

U 187.41

27
g

_ g

i ! • ___

i i • "

• ! :

! i" •

! i ° °

28
,e--4
FINAL RESULTS

BOND LENGTHS

(IN ANGSTROMS)

TYPE

ltp3

ATOMS INVOLVED

1.3943

1.4199

1.4919

1.0821

1.4124

1.0819

1.4215

1.5012

1 4320

1 2626

1 4905

1 4211

1 4241

1 0823

1 4044

1 0833

1 4034

1 0831

1.4029

1.0835

1.4010

1.0831

1.0817

1.3936

1.4946

1.2540

1.4406

1.4694

1.4421

1.4196

1.4216

1.0822

1.4050

1.0834

1.4019

1.0831

1.4036

1.0833

1.4038

1.0822

1.2549

AA

AA

AA

AH

AA

AH

AA

AA

AA

AO

AA

AA

AA

AH

AA

AH

AA

AH

AA

AH

AA

AH

AH

AA

AA

AO

AN

NA

NA

AA

AA

AH

AA

AH

AA

AH

AA

AH

AA

AH

AO

5 3

5 6

5 10

3 4

3 2

2 34

2 33

33 36

33 0

36 37

36 23

23 22

23 27

22 35

22 26

26 31

26 25

25 30

25 24

24 29

24 27

27 28

0 1

0 6

6 7

7 8

7 9

9 12

9 10

12 13

12 20

13 14

13 15

15 16

15 17

17 32

17 18

18 19

18 20

20 21

10 11

30
THETA ANGLES

(IN DEGREES)

120.7790

130 8622

121 8648

118 3215

108 3174

121 2527

108 0324

107 1123

125 2038

119 7957

117.4590

121.9050

120.6060

121 3308

118 7021

119 8198

118 9818

121 8371

120 5574

119.0280

119.1260

121.8722

120.1684

117.9235

120.8353

120.7183

120.9188

120.4000

118.4385

119.7539

120.3470

119.8989

120.1314

11.9.8114

120.0561

119.9936

120.2423

119 7644

118 6660

120 4090

130 6774

125 4018

107 2046

127 3321

125.3900

109.3093

125.2500

120.8231

TYPE

AAA

AAA

AAH

AAA

AAA

AAA

AAA

AAN

AAO

HAA

AAH

AAA

HAA

AAA

AAA

AAA

AAO

AAA

AAH

AAA

OAA

AAA

AAA

AAA

AAH

AAA

AAA

AAH

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

HAA

AAA

AAO

AAN

OAN

ANA

ANA

ANA

NAA

ATOMS INVOLVED

3 5 6

3 5 10

5 3 4

5 3 2

6 5 10

5 6 0

5 6 7

5 10 9

5 10 11

4 3 2

3 2 34

3 2 33

34 2 33

2 33 36

2 33 0

36 33 0

33 36 37

33 36 23

33 0 1

33 0 6

37 36 23

36 23 22

36 23 27

22 23 27

23 22 35

23 22 26

23 27 24

23 27 28

35 22 26

22 26 31

22 26 25

31 26 25

26 25 30

26 25 24

30 25 24

25 24 29

25 24 27

29 24 27

24 27 28

1 0 6

0 6 7

6 7 8

6 7 9

8 7 9

7 9 12

7 9 10

12 9 10

9 12 13

31
121 1291

127 4238

118 0370

120 7964

120 8390

120 7707

120 7304

118 3395

119 6970

120.2589

120.0432

120.0964

119.7990

120.1049

119.9302

120.2952

119.7749

118.4888

NAA

NAO

AAA

AAH

AAA

AAA

AAH

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

9 12 20

9 10 11

13 12 20

12 13 14

12 13 15

12 20 18

12 20 21

14 13 15

13 15 16

13 15 17

16 15 17

15 17 32

15 17 18

32 17 18

17 18 19

17 18 20

19 18 20

18 20 21

PHI ANGLES

(IN DEGREES)

178.9025

0.4656

1.5451

183.1086

0.4059

182.4191

178.3011

0.3140

176.4273

1.9325

358.8193

184.3242

176.7658

358.7543

358.2958

180.2832

176.7148

1.1404

358.7652

183.1908

206.2329

23.5013

21.7584

199.0268

178.8754

359.7545

3.2328

184.1127

TYPE

AAAH

AAAA

AAAH

AAAA

AAAA

AAAA

AAAA

AAAA

AAAN

AAAO

AAA

AAAO

AAAH

AAAA

HAAH

HAAA

AAAA

AAAA

HAAA

HAAA

AAAO

AAAA

AAAO

AAAA

AAAH

AAAA

AAAH

AAAA

ATOMS INVOLVED

6 5 3 4

6 5 3 2

10 5 3 4

10 5 3 2

3 5 6 0

3 5 6 7

10 5 6 0

10 5 6 7

3 5 10 9

3 5 10 11

6 5 10 9

6 5 10 11

5 3 2 34

5 3 2 33

4 3 2 34

4 3 2 33

3 2 33 36

3 2 33 0

34 2 33 36

34 2 33 0

2 33 36 37

2 33 36 23

0 33 36 37

0 33 36 23

2 33 0 1

2 33 0 6

36 33 0 1

36 33 0 6

32
31.4041

209.1697

208.6686

26.4342

1. 0025

179 9407

183 1890

2 1334

179 9184

1 3601

357 7659

179 2127

179 5106

359.2506

358.4792

178.2197

179.8165

359.3938

359.5559

179.1339

180.4343

0.5090

-0.0000

180.0885

0. 9429

181.0176

179.5203

359.5960

359.4891

180.3690

176 9653

357 8440

183 3572

0 6688

5 6264

182 9381

176 0854

358 5749

353.3296

175.8192

326.1286

147.3591

143.2513

324.4818

1. 6121

184. 0975

175. 9475

358.4328

359.5922

181.4543

178.3989

AAAA

AAAA

OAAA

OAAA

AAAH

AAAA

AAAH

AAAA

AAAA

AAAH

AAAA

AAAH

AAAH

AAAA

HAAH

HAAA

AAAH

AAAA

HAAH

HAAA

AAAH

AAAA

HAAH

HAAA

AAAA

AAAH

AAAH

HAAH

AAAA

AAAH

AAAA

HAAA

AAAO

AAAN

AAAO

AAAN

AANA

AANA

O_A

O_A

AN_

AN_

AN_

AANA

AANA

ANAO

_AO

NAAH

NAAA

AAAH

33 36 23 22

33 36 23 27

139 56 23 22

37 36 23 27

36 23 22 35

36 23 22 26

27 23 22 35

27 23 22 26

36 23 27 24

36 23 27 28

22 23 27 24

22 23 27 28

23 22 26 31

23 22 26 25

35 22 26 31

35 22 26 25

22 26 25 30

22 26 25 24

31 26 25 30

31 26 25 24

26 25 24 29

26 25 24 27

30 25 24 29

30 25 24 27

23 27 24 25

23 27 24 29

25 24 27 28

29 24 27 28

5 6 0 33

5 6 0 1

33 0 6 7

1 0 6 7

5 6 7 8

5 6 7 9

0 6 7 8

0 6 7 9

6 7 9 12

6 7 9 10

8 7 9 12

8 7 9 10

7 9 12 13

7 9 12 20

10 9 12 13

10 9 12 20

5 10 9 7

5 10 9 12

7 9 10 11

12 9 10 11

9 12 13 14

9 12 13 15

20 12 13 14

33
0.2602 AAAA

178. 7339 NAAA

357. 5400 NAAH

359.9315 AAAA

178.7370- AAAH

179.3919 AAAH

359.7898 AAAA

1.2085 HAAH

181.6066 HAAA

179.8847 AAAH

359.9658 AAAA

0.2811 HAAH

180.3621 HAAA

180.2046 AAAH

0.2290 AAAA

0.2860 HAAH

180.3096 HAAA

359.8253 AAAA

179.8493

180.9927 AAAH

1.0170 HAAH

177.8947 AAAA

178.4142 AHAA

177.4760 AAAA

174. 3353 ANAO

178.0387 AHAA

175.5256 AAAA

182. 6567 AOAA

179.1078 AHAA

182.1864 AAAA

181.0319 AHAA

178.5774 AAAH

180.2579 AHAA

180.4224 AHAA

179. 9234 AHAA

183. 2302 AOAN

177.1228 AANA

178. 8068 NAAA

178.1834 AHAA

181.1674 AAAH

179.6034 AHAA

179.9209 AHAA

179.9802 AHAA

20 12 13 15

9 12 20 18

9 12 20 21

13 12 20 18

13 12 20 21

12 13 15 16

12 13 15 17

14 13 15 16

14 13 15 17

13 15 17 32

13 15 17 18

16 15 17 32

16 15 17 18

15 17 18 19

15 17 18 20

32 17 18 19

32 17 18 20

12 20 18 17

12 20 18 19

17 18 20 21

19 18 20 21

3 6 5 10

5 4 3 2

5 0 6 7

5 9 10 11

3 34 2 33

2 36 33 0

33 37 36 23

33 1 0 6

36 22 23 27

23 35 22 26

23 24 27 28

22 31 26 25

26 30 25 24

25 29 24 27

6 8 7 9

7 12 9 10

9 13 12 20

12 14 13 15

12 18 20 21

13 16 15 17

15 32 17 18

17 19 18 20

TOTAL ENERGY =

DIAGONAL CORE CONTRIBUTION

BOND CONTRIBUTION =

-4304.8632812500 KCAL

-148.0831909180 KCAL

-4061.7929687500 KCAL

34
NON-BOND_ONTRIBUTION =

REPULS _ONTRIBUTION =

THETA CONTRIBUTION =

PHI CONTRIBUTION =

23.1864223480 KCAL

1008.2837524414 KCAL

40.6211509705 KCAL

-1167.0787353516 KCAL

ltp3

0.6498 -0.7426 -0.3782

-0.5364 -1.3805 -0.7388

-0.5408 -2.3545 -1.2102

-1.7565 -0.7085 -0.5048

-2.6647 -1.1927 -0.8385

-1.8026 0.5744 0.1056

-3.0999 1.3087 0.2823

-3.0856 2.5697 0.3446

-4.4077 0.5950 0.3259

-4.5271 -0.7214 0.8479

-3.6651 -1.2403 1.2467

-5.7719 -1.3709 0.8783

-5.8436 -2.3774 1.2724

-6.9226 -0.7208 0.4062

-7.8803 -1.2261 0.4285

-6.8307 0.5894 -0.0869

-7.7184 1.0966 -0.4457

-5.5935 1.2460 -0.1193

-5.5506 2.2543 -0.5125

-0.5707 1.2077 0.4691

-0.5699 2.1915 0.9187

0.6297 0.5457 0.2182

2.0442 0.9795 0.4303

2.4017 2.0424 0.9914

2.8920 -0.0733 -0.0681

4.3593 -0.0264 -0.1308

5.0378 1.1939 -0.3867

4.4865 2.1114 -0.5469

6.4393 1.2336 -0.4768

6.9375 2.1733 -0.6826

7.1914 0.0622 -0.3098

8.2716 0.0955 -0.3817

6.5401 -1.1539 -0.0510

7.1193 -2.0596 0.0817

5.1399 -1.2027 0.0366

4.6691 -2.1526 0.2534

2.0725 -1.1575 -0.5505

2.4558 -2.2093 -1.1175

VIBRATIONAL FREQUENCY

3092.84

3092.62

I.R. INTENSITY

0.01

0.02

35
3092.43

3090.77

3090.59

3090.28

3089.43

3089.22

3088.63

3088.17

3087.30

3086.94

3086.36

1669.66

1650.84

1628.57

1618.27

1610.24

1609.45

1588.96

1583.21

1557.74

1518.90

1512.67

1500.82

1479.64

1474.15

1452.46

1418.90

1409.22

1407.11

1379.46

1374.22

1349.64

1348.16

1308.65

1246.20

1235.55

1178.90

1176.72

1164.78

1161.16

1159.33

1154.92

1127.77

1110.89

1092.10

1077.12

1069.29

1067.93

1055.76

1053.91

1050.56

0.92

0.74

0.15

0.37

0.10

0.49

2.19

2.53

3.66

1.52

2.95

0.18

0.21

1.28

0.04

0.27

1.59

0.13

0.76

1.41

1.52

1.97

0.42

1.99

2.25

0.06

0.52

0.06

0.13

0.04

0.24

0.32

0.49

0.72

0.20

2.69

0.01

0.01

0.32

0.22

0.07

0.29

0.24

0.43

0.99

1.04

0.03

0.11

0.37

0.13

0.85

36
1050.09

1039.66

1037.40

1034.50

10_)5.99

965.30

963.37

954.03

930.69

882.89

881.03

871.29

871.18

822.07

771.21

768.76

752.45

732.44

702.30

683.64

678.26

669.52

664.07

639.80

631.11

612.47

592.80

577.84

558.56

514.63

491.97

469.50

440.48

424.40

419.17

415.81

397.83

386.52

381.24

337.30

31G.92

311.79

257.35

244.47

200.21

181.36

174.89

159.77

123.81

102.40

76.70

37

0.04

0.64

0.47

0.03

0.73

0.08

0.47

0.64

1.44

0.56

1.30

0.06

0.00

0.51

5.59

2.77

0.21

0.41

0.01

0.26

0.11

1.00

0.87

0.35

0.52

0.43

0.82

O. 65

0.77

1.13

1.20

0.79

0.74

2.05

0.91

0.10

1.57

0.32

1.04

0.15

1.52

1.05

0.15

0.50

1.23

0.17

0.13

2.65

1.49

1.27

0.14

=
64.77 0.37

55.36 0.30

45.44 0.18

21.75 0.64

8.22 3.78

8.22 0.64

8.22 3.78

6.18 1.21

6.18 3.78

6.18 1.21

VIBRATIONAL ENTHALPY AT ROOM TEMPERATURE =

ZERO POINT ENERGY = 177.38

ATOMIZATION ENERGY = -4127.48

187.41

38
un

I

0

0

i •

39
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411
FINAL

m----m

BOND LENGTHS

(IN ANGSTROMS)

RESULTS

LTP4

TYPE ATOMS INVOLVED

1.0797

1.4039

1.4230

1.0839

1.4047

1.4830

1.4061

1.4751

1.4110

1.4108

1.0833

1.4046

1.0830

1.4054

1.0829

1.4054

1.0830

1.4055

1.0832

1.0837

1.4035

1.0792

1.4235

1.4828

1.4430

1.4637

1.2563

1.4935

1.3989

1.4177

1.0816

1.4126

1.0830

1.4093

1.0830

1.4110

1.0817

1.4003

1.4870

1.2529

AH 31 34

AA 31 0

AA 31 32

AH 0 1

AA 0 5

AQ 5 35

AA 5 4

QA 35 6

AA 6 7

AA 6 14

AH 7 8

AA 7 9

AH 9 10

AA 9 11

AH 11 26

AA 11 12

AH 12 13

AA 12 14

AH 14 15

AH 4 36

AA 4 2

AH 2 3

AA 2 32

AN 32 33

NA 33 27

NA 33 28

AO 27 30

AA 27 16

AA 16 20

AA 16 17

AH 20 25

AA 20 19

AH 19 24

AA 19 18

AH 18 23

AA 18 21

AH 21 22

AA 21 17

AA 17 28

AO 28 29

THETAANGLES TYPE ATOMS INVOLVED

4!
(IN DEGREES)

116.6820

121.8511

121.36_4

119.0313

120.5406

116. 6754

121.5097

120.3295

120.1440

118.8716

120.3558

124.7328

120.3938

120.4828

119.7758

120.3572

119.5097

120.1442

120.2150

120.1297

120.2966

119.6292

119.9074

120.0514

120.0320

119.9770

119.9915

120.0297

119.9532

120.1012

119.9364

119.5589

118.9990

116.3596

121.4058

122.0761

121.3968

125.8652

125.0059

108.0456

128.3107

107.7310

107.4522

128.4439

123.9486

130.6379

108.2704

120.9674

121.8730

HAA

HAA

AAA

AAH

AAA

AAA

AAN

HAA

AAQ

AAA

QAA

AQA

AAH

AAA

QAA

QAA

AAA

AAH

AAA

AAA

AAH

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

HAA

AAH

AAA

HAA

AAN

ANA

ANA

ANA

NAO

NAA

NAA

NAO

OAA

AAA

AAA

AAA

AAH

42

34 31 0

34 31 32

0 31 32

31 0 1

31 0 5

31 32 2

31 32 33

1 0 5

0 5 35

0 5 4

35 5 4

5 35 6

5 4 36

5 4 2

35 6 7

35 6 14

7 6 14

6 7 8

6 7 9

6 14 12

6 14 15

8 7 9

7 9 10

7 9 11

10 9 11

9 11 26

9 11 12

26 11 12

11 12 13

11 12 14

13 12 14

12 14 15

36 4 2

4 2 3

4 2 32

3 2 32

2 32 33

32 33 27

32 33 28

27 33 28

33 27 30

33 27 16

33 28 17

33 28 29

30 27 16

27 16 20

27 16 17

20 16 17

16 20 25
118.0418

121.1036

108.2777

120.0665

119.6557

120.9653

119.3748

119.4580

120.9087

119.6269

120.1764

118.0078

121.8007

130.5106

123.8841

AAA

AAA

AAA"

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAA

AA0

16 20 19

16 17 21

16 17 28

25 20 19

20 19 24

20 19 18

24 19 18

19 18 23

19 18 21

23 18 21

18 21 22

18 21 17

22 21 17

21 17 28

17 28 29

PHI ANGLES

(IN DEGREES)

2.0200

178.4158

185.7101

2.1057

175.9019

348.5753

352.0200

164.6933

193.8766

4.8195

10.2254

181.1684

263.7473

92.9399

178.5302

354.4300

349.4536

165.3531

97.1509

270.2521

354.4191

173.1606

181.2588

-0.0000

186.9317

5.5093

0.0523

178.6291

180.8067

359.6923

359.5546

TYPE

HAAH

HAAA

AAAH

AAAA

HAAA

HAAN

AAAA

AAAN

AAAQ

AAAA

HAAQ

HAAA

AAQA

AAQA

AAAH

AAAA

QAAH

QAAA

AQAA

AQAA

QAAH

QAAA

AAAH

AAAA

QAAA

QAAH

AAAA

AAAH

AAAH

AAAA

HAAH

ATOMS INVOLVED

34 31 0 1

34 31 0 5

32 31 0 1

32 31 0 5

34 31 32 2

34 31 32 33

0 31 32 2

0 31 32 33

31 0 5 35

31 0 5 4

1 0 5 35

1 0 5 4

0 5 35 6

4 5 35 6

0 5 4 36

0 5 4 2

35 5 4 36

35 5 4 2

5 35 6 7

5 35 6 14

35 6 7 8

35 6 7 9

14 6 7 8

14 6 7 9

35 6 14 12

35 6 14 15

7 6 14 12

7 6 14 15

6 7 9 10

6 7 9 11

8 7 9 10

43
178.4395

181.0965

0.5640

360.0000

179. 4486

180.6094

359.4872

0.0766

178.9545

0.2056

179.0827

181.6167

0.4938

183. 9095

359.4206

359.8659

175.3764

7.2230

182.4749

194.5407

9.7927

180.0560

346.7085

352.3823

159.0367

344.8653

163.7326

176.3348

355.2022

195.8076

10.5157

4.4614

179.1696

187.4671

3.3450

6.3957

182.2737

357.2002

175. 6134

181.7658

0.1791

182.8461

359.4395

359.1989

175.7912

181.1817

0.4064

359.6257

178.8499

180.5529

359.6064

HAAA

AAAH

AAAA

HAAH

HAAA

AAAH

AAAA

HAAH

HAAA

AAAA

AAAH

AAAH

HAAH

AAAH

AAAA

HAAH

HAAA

AAAA

AAAH

AAAN

HAAN

AANA

AANA

AANA

AANA

ANAO

ANAA

ANAO

ANAA

ANAA

ANAO

ANAA

ANAO

NAAA

NAAA

OAAA

OAAA

AAAH

AAAA

AAAH

AAAA

AAAA

AAAA

AAAA

AAAA

AAAH

AAAA

HAAH

HAAA

AAAH

AAAA

8 7 9 11

7 9 11 26

7 9 11 12

10 9 11 26

10 9 11 12

9 11 12 13

9 11 12 14

26 11 12 13

26 11 12 14

6 14 12 11

6 14 12 13

11 12 14 15

13 12 14 15

5 4 2 3

5 4 2 32

36 4 2 3

36 4 2 32

31 32 2 4

31 32 2 3

4 2 32 33

3 2 32 33

31 32 33 27

31 32 33 28

2 32 33 27

2 32 33 28

32 33 27 30

32 33 27 16

28 33 27 30

28 33 27 16

32 33 28 17

32 33 28 29

27 33 28 17

27 33 28 29

33 27 16 20

33 27 16 17

30 27 16 20

30 27 16 17

27 16 20 25

27 16 20 19

17 16 20 25

17 16 20 19

27 16 17 21

27 16 17 28

20 16 17 21

20 16 17 28

16 20 19 24

16 20 19 18

25 20 19 24

25 20 19 18

20 19 18 23

20 19 18 21

44
359.7833

178.8337 _

181.1889

359.7833

0.2390

178.8362

0.8021

179.3744

185.0595

3.6318

357.6201

173.7814

182. 6117

358.7732

183.6902

183.5965

187.3177

189.1926

184.0402

186.8399

181.2512

181.4117

181.1152

180.5319

181.1207

184.5221

191.4696

181.3009

184.9918

184 5658

181 6181

184 2576

180 7621

180 9350

181 4581

HAAH

HAAA

AAAH

AAAA

HAAH

HAAA

AAAA

AAAH

AAAA

HAAA

NAAA

NAAA

AAAO

AAAO

HAAA

AHAA

AAAN

AQAA

AHAA

QAAA

AHAA

AAAH

AHAA

AHAA

AHAA

AHAA

AANA

NOAA

NAAO

AAAA

AHAA

AAAA

AHAA

AHAA

HAA

24 19 18 23

24 19 18 21

19 18 21 22

19 18 21 17

23 18 21 22

23 18 21 17

16 17 21 18

16 17 21 22

18 21 17 28

22 21 17 28

33 28 17 16

33 28 17 21

16 17 28 29

21 17 28 29

34 0 31 32

31 1 0 5

31 2 32 33

0 35 5 4

5 36 4 2

35 7 6 14

6 8 7 9

6 12 14 15

7 10 9 11

9 26 11 12

11 13 12 14

4 3 2 32

32 27 33 28

33 30 27 16

33 17 28 29

27 20 16 17

16 25 20 19

16 21 17 28

20 24 19 18

19 23 18 21

18 22 21 17

TOTAL ENERGY =

DIAGONAL CORE CONTRIBUTION

BOND CONTRIBUTION =

NON-BOND CONTRIBUTION =

REPULS CONTRIBUTION =

THETA CONTRIBUTION =

PHI CONTRIBUTION =

-3961.2145996094 KCAL

-77.6206130981 KCAL

-3706.6564941406 KCAL

20.3816623688 KCAL

893.4633789063 KCAL

39.5680885315 KCAL

-1130.3505859375 KCAL

LTP4

45
-0.1061 1.2608 -0.2844

-0.5715 2.2188 -0.4618

1.2367 1.2786 0.1249

1.7283 2.2328 0.2748

1.9119--0.0802 0.4101

3.2097 0.1091 1.1272

4.5318 0.0700 0.4741

5.2337 1.2715 0.2402

4.7668 2.2250 0.4557

6.5502 1.2375 -0.2480

7.0888 2.1624 -0.4134

7.1760 0.0045 -0.4995

8.1971 -0.0207 -0.8590

6.4801 -1.1955-0.2736

6.9662 -2.1455 -0.4581

5.1622 -1.1650 0.2139

4.6433 -2.0954 0.4098

1.2537 -1.1410 0.1809

1.7598 -2.0805 0.3698

-0.0932 -1.1609 -0.2130

-0.5505 -2.1338 -0.3073

-0.8350 0.0425 -0.3803

-2.3143 0.0304 -0.4813

-3.1453 -1.1451 -0.5813

-2.8011 -2.3208 -0.8597

-4.5468 -0.7399 -0.2618

-5.6999 -1.5115 -0.0822

-5.6940 -2.5854 -0.2102

-6.8859 -0.8519 0.3097

-7.7890 -1.4263 0.4748

-6.9088 0.5436 0.5054

-7.8294 1.0231 0.8146

-5.7449 1.3203 0.3232

-5.7712 2.3878 0.4952

-4.5675 0.6622 -0.0529

-3.1832 1.1790 -0.2201

-2.8603 2.3780 -0.0526

VIBRATIONAL FREQUENCY

3096.29

3093.51

3093.41

3093.08

3092.83

3091.41

3090.99

3090.30

3088.88

3088.84

3088.56

I.R. INTENSITY

0.68

0.91

0.09

1.28

0.01

0.57

0.01

0.08

2.47

2.67

1.98

46
3088.03

3087.96

1668.26

1638.71

1619.87

1607.86

1604.22

1587.51

1586.05

1575.71

1530.19

1502.27

1485 18

1477 12

1472 67

1453 81

1432 36

1407 33

1403 45

1371 88

1356.58

1341.57

1326.58

1241.19

1224.56

1209.39

1171.82

1158.20

1157.28

1156.14

1143.96

1132.55

1115.55

1105.22

1079.26

1066.89

1066.80

1063.26

1060.35

1049.79

1043.88

1038.17

1037.26

1028.55

1019.61

997.16

963.34

929.46

917.72

881.77

871.38

47

1.76

3.28

0.09

0.54

0.00

2.03

0.00

0.05

0.05

1.08

1.45

2.13

0.74

1.86

1.61

1.44

0.15

0.05

0.01

0.00

0.00

0.43

0.23

2.45

0.10

0.38

0.07

0.03

0.01

0.01

0.18

0.40

O. 97

0.08

1.02

0.01

0.00

0.40

0.84

0.29

0.00

1.36

0.77

0.08

0.13

0.24

0.29

2.38

0.02

0.20

0.00
865.40 2.15

854.01 0.86

804.80 0.20

788.74 3.45

778.93 1.17

775.90 0.25

760.21 1.06

714.06 2.31

699.66 0.00

697.79 0.02

677.32 0.46

670.88 0.02

660.53 1.56

620.02 0.32

598.44 0.48

587.85 1.23

567.39 0.21

549.57 0.50

539.51 0.00

530.38 0.03

490.72 1.50

440.79 1.16

427.79 0.23

415.48 0.25

407.15 0.06

394.33 3.97

386.51 0.33

370.01 0.40

349.64 0.56

339.44 0.12

309.40 0.60

269.64 0.39

241.88 0.45

186.84 0.15

161.87 2.55

149.11 0.20

136.51 0.59

103.65 2.05

57.41 0.73

27.19 0.40

10.28 0.16

10.28 0.34

10.28 0.16

9.00 1.60

9.00 0.16

VIBRATIONAL ENTHALPY AT ROOM TEMPERATURE =

ZERO POINT ENERGY = 173.03

ATOMIZATION ENERGY = -3788.19

184.45

48
.c_

c

q_

c

t_

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p_.: 6=

_b

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t¢'3
F I NAL RE S ULT S

--m

itp5

BOND LENGTHS

(IN ANGSTROMS)

TYPE ATOMS

1.5098 AA 6

1.4958 AA 6

1.3725 AA 6

1.2581 AO 7

1.4293 AN 7

1.4819 NA 9

1.4228 NA 9

1.4159 AA 12

1.4198 AA 12

1.0824 AH 13

1.4069 AA 13

1.0832 AH 15

1.4018 AA 15

1.0831 AH 17

1.4035 AA 17

1.0834 AH 18

1.4038 AA 18

1.0825 AH 20

1.2626 AO 10

1.4945 AA i0

1.3977 AA 5

1. 0846 AH 3

1.4074 AA 3

1.0786 AH 2

1.4363 AA 2

1.4349 AQ 33

1.4804 QA 36

1.5077 QA 36

1.4102 AA 23

1.4124 AA 23

1.0829 AH 22

1.4079 AA 22

1.0830 AH 26

1.4020 AA 26

1.0831 AH 25

1.4050 AA 25

1.0830 AH 24

1.4062 AA 24

1.0830 AH 27

1.0824 AH 0

INVOLVED

7

5

0

8

9

12

I0

13

20

14

15

16

17

32

18

19

20

21

11

5

3

4

2

34

33

36

23

0

22

27

35

26

31

25

30

24

29

27

28

1

THETA ANGLES

(IN DEGREES)

TYPE ATOMS INVOLVED

51
105.7075

123.5796

125.0078

108.7614

130.6021

106.6733

128.9440

124.0200

120.0767

126.1572

125.3444

109.8048

124.8508

120.8687

120.8431

126.2791

109.0456

118.2805

120.6969

120.6866

120.7446

120.6520

118.6001

119.7213

120.2615

120.0162

120.1408

119.8116

120.0479

120.0001

120.2133

119.7869

118.5993

124.5704

123.3058

118.6028

120.8106

119.4653

119.5973

114.9421

123.5604

116.4710

123.9206

112.1596

123.5554

119.9012

120.7988

115.7955

119.2977

120.3318

AAA

AAA

AAO

AAN

AAA

AAA

AAA

AAQ

AAH

OAN

ANA

ANA

ANA

NAA

NAA

NAO

NAA

AAA

AAH

AAA

AAA

AAH

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

OAA

AAA

AAH

AAA

HAA

AAH

AAA

HAA

AAQ

AQA

AQA

AQA

QAA

QAA

QAH

AAA

AAH

765

760

678

679

560

65 10

653

60 36

601

879

79 12

79 10

129 10

9 12 13 9 12 20 9 10 11 9 10 5

13 12 20

12 13 14

12 13 15

12 20 18

12 20 21

14 13 15

13 15 16

13 15 17

16 15 17

15 17 32

15 17 18

32 17 18

17 18 19

17 18 20

19 18 20

18 20 21

11 105

1053

534

532

432

32 34

32 33

342 33

2 33 36

33 36 23

33 360

23 360

36 23 22

36 23 27

3601

22 23 27

23 22 35

_2
120.3437

120.1447

120.3490

119.3192

119.7521

120.0430

120.2051

119.9736

119.9717

120.0550

119.8643

120.1926

119.9434

119.4953

AAA

AAA

AAH

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

23 22 26 .....

23 27 24

23 27 28

35 22 26

22 26 31

22 26 25

31 26 25

26 25 30

26 25 24

30 25 24

25 24 29

25 24 27

29 24 27

24 27 28

PHI ANGLES

(IN DEGREES)

183.6353

0.6673

0.1643

177.1966

359.8220

168.0716

183.6311

351.8801

173.6111

357.5544

349.2094

173.1527

178.8978

359.0730

355.8869

176.0621

320.5450

141.5936

140.3441

321.3928

177.2063

0.8132

357.3804

180.9875

-0.0000

181.5257

178.9964

0.5036

178.4669

357.6912

359.4887

178.7132

TYPE

AAAO

AAAN

AAAO

AAAN

AAAA

AAAA

AAAA

AAAA

AAAQ

AAAH

AAAQ

AAAH

AANA

AANA

OANA

OANA

ANAA

ANAA

ANAA

ANAA

ANAO

ANAA

ANAO

ANAA

NAAH

NAAA

AAAH

AAAA

NAAA

NAAH

AAA

AAA

ATOMS INVOLVED

5 6 7 8

5 6 7 9

0 6 7 8

0 6 7 9

7 6 5 10

7 6 5 3

0 6 5 10

0 6 5 3

7 6 0 36

7 6 0 1

5 6 0 36

5 6 0 1

6 7 9 12

6 7 9 10

8 7 9 12

8 7 9 10

7 9 12 13

7 9 12 20

10 9 12 13

10 9 12 20

7 9 10 11

7 9 10 5

12 9 10 11

12 9 10 5

9 12 13 14

9 12 13 15

20 12 13 14

20 12 13 15

9 12 20 18

9 12 20 21

13 12 20 18

13 12 20 21

53
179.4751

359.8797

0.9506

181.3545

179.7066

359.7346

0.1119

180.1371

180.1958

0.2579

0.2255

180.2860

0.1342

180.1988

180.8953

0.9561

359.6263

183.1580

190.5524

14.0833

204.5963

12.4262

11.0967

178.9268

227.1399

32.0096

34.8660

199.7359

269.2703

73.4657

262.5284

75.7996

61.0307

241.6288

248.5127

69.1108

344.1784

157.4784

160.3886

333.6887

1.2966

180.4312

180.7075

359.8430

178.7876

0.0280

359.3813

180.6139

180.5974

0.7228

359.7436

AAAH

AAAA

HAA

HAAA

AAAH

AAAA

HAAH

HAA

AAAH

AAAA

HAAH

HAAA

AAAA

AAAH

AAAH

HAAH

AAAN

AAAO

NAAA

OAAA

AAAH

AAAA

AAAH

AAAA

AAAH

AAA

HAAH

HAAA

AAAQ

HAAQ

_QA

_QA

AQ_

AQ_

AQ_

AQ_

_QA

_QA

AQ_

AQAH

Q_H

QAAA

AAAH

AAAA

QAAA

Q_H

AAAA

AAAH

AAAH

AAAA

HAAH

12

12

14

14

13

13

16

16

15

15

32

32

12

12

17

19669

1166

10

1055443

3422

33

330066

33

23

36

36

27

27

36

36

22

22

23

23

35

13 15 16

13 15 17

13 15 16

13 15 17

15 17 32

15 17 18

15 17 32

15 17 18

17 18 19

17 18 20

17 18 19

17 18 20

20 18 17

20 18 19

18 20 21

18 20 21 5 10 9 5 10 11

1053

1053

534

532

534

532

32 34

32 33

32 34

32 33

2 33 36 2 33 36

33 36 23

33 360

36 23 22

36 23 27

36 23 22

36 23 27 0 36 33 0 36 23

3601

3601

23 22 35

23 22 26

23 22 35

23 22 26

23 27 24

23 27 28

23 27 24

23 27 28

22 26 31

22 26 25

22 26 31
179.8688 HAAA

179.4696 AAAH

359. 4880 AAAA

359.5960 HAAH

179.6149 HAAA

179. 6029 AAAH

359.7346 AAAA

359. 6216 HAAH

179.7553 HAAA

0.8320 AAAA

180. 9655 AAAH

179.6108 AAAH

359.7444 HAA

183.8085 AAAA

183. 4814 AOAN

190. 9252 AAAA

176. 2102 AQAH

179. 7983 AANA

178. 9776 NAAA

175. 8588 NOAA

178.5238 AHAA

180.7600 AAA

179.5975 AHAA

179.9720 AHAA

179.9375 AHAA

192.0029 AHAA

196.4999 AHAA

179.4112 QAAA

180.8557 HAA

178.7791 AAAH

179.8749 AHAA

179.9802 AHAA

179.8673 AHAA

35 22 26 25

22 26 25 30

22 26 25_24

31 26 25 30

31 26 25 24

26 25 24 29

26 25 24 27

30 25 24 29

30 25 24 27

23 27 24 25

23 27 24 29

25 24 27 28

29 24 27 28

7 5 6 0

6 8 7 9

6 10 5 3

6 36 0 1

7 12 9 10

9 13 12 20

9 11 10 5

12 14 13 15

12 18 20 21

13 16 15 17

15 32 17 18

17 19 18 20

5 4 3 2

3 34 2 33

36 22 23 27

23 35 22 26

23 24 27 28

22 31 26 25

26 30 25 24

25 29 24 27

TOTAL ENERGY = -3757.5158691406 KCAL

DIAGONAL CORE CONTRIBUTION =

BOND CONTRIBUTION =

NON-BOND CONTRIBUTION =

REPULS CONTRIBUTION =

THETA CONTRIBUTION =

PHI CONTRIBUTION =

-80.1948013306 KCAL

-3615.6689453125 KCAL

17.6576061249 KCAL

897.3578491211 KCAL

38.6332626343 KCAL

-1015.3007812500 KCAL

ltp5

0.0269 0.0848 -0.3206

1.3231 0.7385 0.0940

55
1.4152 1.8284 0.7156

2.4075 -0.1167 -0.2741

3.8436 0.1791 -0.0592

4.3531 1.4858 -0.2536

3.7012 2.2928 -0.5628

5.7228 1.7556 -0.0795

6.0972 2.7592 -0.2406

6.6031 0.7300 0.2926

7.6581 0.9389 0.4214

6.1139 -0.5694 0.4974

6.7910 -1.3636 0.7881

4.7483 -0.8453 0.3255

4.3967 -1.8534 0.5046

1.9034 -1.2990 -0.8842

2.5905 -2.2402 -1.3703

0.4121 -1.2198 -0.9429

-0.4011 -2.3034 -1.2866

0.0457 -3.2899 -1.3449

-1.8026 -2.1760 -1.3035

-2.4117 -2.9285 -0.8279

-2.2881 -0.8736 -1.6654

-2.5028 0.0507 -0.5891

-3.8212 0.2972 0.0375

-4.5046 -0.7584 0.6758

-4.0605 -1.7447 0.7284

-5.7630 -0.5366 1.2668

-6.2750 -1.3519 1.7629

-6.3508 0.7350 1.2101

-7.3227 0.9023 1.6577

-5.6785 1.7911 0.5723

-6.1370 2.7711 0.5238

-4.4142 1.5784 -0.0053

-3.9089 2.3989 -0.4996

-1.2101 0.6204 -0.0622

-1.2958 1.5412 0.5001

VIBRATIONAL FREQUENCY

3093.56

3092.85

3091.89

3091.00

3090.55

3090.37

3089.46

3088.97

3088.58

3087.97

3087.19

3086.57

3082.38

I.R. INTENSITY

0.07

0.01

1.03

0.00

0.19

0.09

0.15

2.37

2.15

3.70

3.60

1.16

i.ii

56
1634.67

1619.61

1614.42

1603.69

1597.87

1592.95

1571.82

1529.57

1517.72

1505.85

1478.63

1473.95

1453.81

1417.45

1410.36

1406.08

1376.36

1362.42

1350.91

1334.31

1239.27

1212.09

1199.15

1172.18

1162.05

1160.22

1156.89

1152.26

1132.67

1109.13

1103.02

1081.06

1078.32

1068.37

1068.08

1054.84

1051.78

1049.52

1043.45

1040.63

1038.70

978.44

966.07

959.64

946.17

940.02

883.84

873.82

872.70

871.18

857.10

57

0.88

0.51

0.31

O. 02

0.12

0.04

1.46

0.04

1.48

1.89

2.53

1.53

0.05

2.10

0.10

0.00

0.06

0.01

0.58

0.03

0.03

2.35

0.66

0.09

0.16

0.02

0.01

0.66

0.17

0.45

0.07

O. 97

1.19

0.00

0.14

0.41

0.40

0.24

0.09

1.05

0.54

0.35

0.16

0.68

0.60

0.03

1.17

0.63

0.01

0.00

0.42
770.02 0.72

768.98 6.57

747.78 1.54

728.09 0.08

710.58 0.22

705.76 1.25

689.07 1.34

678.44 0.06

672.43 0.06

670.67 0.40

644.19 0.56

639.62 0.11

622.01 0.69

598.78 1.26

578.03 0.09

535.46 0.22

502.61 1.06

491.74 1.18

474.52 0.39

451.16 0.09

437.31 1.74

416.32 0.32

408.30 0.01

386.53 2.15

374.98 1.41

361.00 0.45

343.53 0.00

302.07 1.08

286.18 0.39

268.12 0.05

245.30 0.10

195.00 0.47

189.12 0.03

167.24 5.25

108.26 0.50

102.94 0.09

68.96 0.41

62.91 0.24

43.44 0.71

11.22 0.63

11.22 0.86

11.22 0.63

6.44 0.73

6.44 0.63

VIBRATIONAL ENTHALPY AT ROOM TEMPERATURE =

ZERO POINT ENERGY = 171.55

ATOMIZATION ENERGY = -3585.97

183.06

58
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60
FINAL RESULTS

LTP6

BOND LENGTHS

(IN ANGSTROMS)

TYPE

1.4975 AA

1.4230 AA

1.4050 AA

1.2535 AO

1.4372 AN

1.4730 NA

1.4446 NA

1.4209 AA

1.4220 AA

1.0817 AH

1.4049 AA

1.0834 AH

1.4018 AA

1.0831 AH

1.4023 AA

1.0834 AH

1.4043 AA

1.0817 AH

1.2518 AO

1.4962 AA

1.4057 AA

1.0805 AH

1.4043 AA

1.4969 AA

1.4258 AA

1.2537 AO

1.4342 AN

1.4707 NA

1.4419 NA

1.4190 AA

1.4199 AA

1.0825 AH

1.4048 AA

1.0833 AH

1.4026 AA

1.0831 AH

1.4031 AA

1.0833 AH

1.4044 AA

1.0825 AH

1.2527 AO

1.4937 AA

1.4053 AA

ATOMS INVOLVED

i0 11

10 9

10 4

11 12

11 13

13 16

13 14

16 17

16 24

17 18

17 19

19 20

19 21

21 37

21 22

22 23

22 24

24 25

14 15

14 9

9 7

7 8

7 6

6 2

6 39

2 3

2 0

0 26

0 38

26 30

26 27

30 35

30 29

29 34

29 28

28 33

28 31

31 32

31 27

27 36

38 1

38 39

39 4

61
1.0805 AH 4 5

THETA ANGLES

(IN DEGREES)

108.0051

130.0802

124.7437

107.5153

121.9150

107.9751

121.9142

116.2192

121.8980

127.5810

125.5118

109.1144

125.3728

121.1755

121.0811

127.5811

107.3851

117.7435

121.0150

120.9522

120.9549

120.9961

118.0229

119.6742

120.3210

120.0048

120.1506

119.7209

120.1288

120.0033

120.3071

119.6894

118.0372

124.8898

130.1085

121.8801

116.2131

121.9063

130.1414

121.8760

107.9825

125.3692

107.2752

107.9875

121.8478

TYPE

AAA

AAA

AAO

AAN

AAA

AAA

AAA

AAA

AAH

OAN

ANA

ANA

ANA

NAA

NAA

NAO

NAA

AAA

AAH

AAA

AAA

AAH

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

OAA

AAA

AAH

AAA

HAA

AAA

AAA

AAA

AAO

AAN

AAA

AAA

ATOMS INVOLVED

11 10 9

11 10 4

10 11 12

10 11 13

9 10 4

10 9 14

10 9 7

10 4 39

10 4 5

12 11 13

11 13 16

11 13 14

16 13 14

13 16 17

13 16 24

13 14 15

13 14 9

17 16 24

16 17 18

16 17 19

16 24 22

16 24 25

18 17 19

17 19 20

17 19 21

20 19 21

19 21 37

19 21 22

37 21 22

21 22 23

21 22 24

23 22 24

22 24 25

15 14 9

14 9 7

9 7 8

9 7 6

8 7 6

7 6 2

7 6 39

2 6 39

6 2 3

6 2 0

6 39 38

6 39 4
127.2674

125.3147

109.5416

125.1428

120.8510

120.8665

127.2260

107.2031

118.2826

120.6148

120.6838

120.6676

120.5968

118.6819

119.7511

120.2513

119.9977

120.0722

119.8615

120.0666

119.9754

120.2512

119.7736

118.7183

125.4473

130.1633

121.8830

OAN

ANA

ANA

ANA

NAA

NAA

NAO

NAA

AAA

AAH

AAA

AAA

AAH

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

OAA

AAA

AAH

3 2 0

2 0 26

2 0 38

26 0 38

0 26 30

0 26 27

0 38 1

0 38 39

30 26 27

26 30 35

26 30 29

26 27 31

26 27 36

35 30 29

30 29 34

30 29 28

34 29 28

29 28 33

29 28 31

33 28 31

28 31 32

28 31 27

32 31 27

31 27 36

1 38 39

38 39 4

39 4 5

PHI ANGLES

(IN DEGREES)

184.7502

0.4406

4.6525

180.3427

359.2840

178.7643

179.3722

358.8523

180.7391

0.6104

0.6299

180.5013

180.4187

0.0280

355.9505

175.5572

330.2682

150.0677

150.7238

TYPE

AAAO

AAAN

AAAO

AAAN

AAAA

AAAA

AAAA

AAAA

AAAA

AAAH

AAAA

AAAH

AANA

AANA

OANA

OANA

ANAA

ANAA

ANAA

ATOMS INVOLVED

9 10 11 12

9 10 11 13

4 10 11 12

4 10 11 13

11 10 9 14

11 10 9 7

4 10 9 14

4 10 9 7

11 10 4 39

11 10 4 5

9 10 4 39

9 10 4 5

10 11 13 16

10 11 13 14

12 11 13 16

12 11 13 14

11 13 16 17

11 13 16 24

14 13 16 17

63
330.5233

175.3073

359.5420

354.9149

179.1496

358.4428

179.6310

178.6369

359.8253

180.0523

358.7643

359.8630

178.5704

180.1119

0.3147

1.2647

181.4684

179.8781

359.8644

0.0839

180.0656

180.1028

359.8264

0.0839

179.8103

0.3140

180.0485

181.5685

1.2957

0.7351

184.8260

181.3121

5.4027

180.7605

0.4352

0.1136

179.7906

180.9903

0.7171

0.6644

180.3922

357.2678

180.4862

177.5116

0.7303

179.1815

358.7613

358. 9620

178.5416

180.2805

359.8864

ANAA

ANAO

ANAA

ANA0

ANAA

NAAH

NAAA

AAAH

AAA

NAAA

NAAH

AAAA

AAAH

AAAH

AAAA

HAAH

HAAA

AAAH

HAAH

HAAA

AAAH

AAAA

HAAH

HAAA

AAAA

AAAH

AAAH

HAAH

AAAN

AAAO

NAAA

OAAA

AAAH

AAAA

AAAH

AAAA

AAAA

AAAA

HAAA

HAAA

AAAO

AAAN

AAAO

AAAN

AAAA

AAAA

AAAA

AAAA

AANA

AANA

14 13 16 24

11 13 14 15

11 13 149

16 13 14 15

16 13 149

13 16 17 18

13 16 17 19

24 16 17 18

24 16 17 19

13 16 24 22

13 16 24 25

17 16 24 22

17 16 24 25

16 17 19 20

16 17 19 21

18 17 19 20

18 17 19 21

17 19 21 37

17 19 21 22

20 19 21 37

20 19 21 22

19 21 22 23

19 21 22 24

37 21 22 23

37 21 22 24

16 24 22 21

16 24 22 23

21 22 24 25

23 22 24 25

109 14 13

109 14 15

13 1497

15 1497

10978

10976

14978

14976

9762

976 39

8762

876 39

7623

7620

39623

39620

76 39 38

76 394

26 39 38

26 394

620 26

620 38
3.5795

183.1826

39.0549

218.8816

219.5124

39.3390

183.3871

359.4887

2.9910

179.0919

1.2061

179.5652

181.3747

359.7346

179.9558

1.5008

359.7898

181.3316

180. 6567

0.4829

359.0474

178.8739

179.7944

359.7824

359.6205

179.6083

179.6294

359.7413

359.6164

179.7288

0.4764

180.5885

178.9611

359.0730

0.9705

177.1599

181.4380

357. 6274

0.5230

180.0000

180. 6510

0.1297

180.0885

185.1880

180.5761

180.1282

180.4546

180.1958

175.0724

178.8453

181.2545

OANA

OANA

ANAA

ANAA

ANAA

ANAA

ANAO

ANAA

ANAO

ANAA

NAAH

NAAA

AAAH

AAAA

NAAA

NAAH

AAAA

AAAH

AAAH

AAAA

HAAH

HAA

AAAH

AAAA

HAAH

HAAA

AAAH

AAAA

HAAH

HAA

AAAA

AAAH

AAAH

HAAH

AAAN

AAAO

NAAA

OAAA

AAAA

AAAA

AAAH

AAAH

AAAA

AOAN

AAAA

AAAH

AANA

NAAA

NOAA

AHAA

AAA

3322

38

3822

26

2600

27

2700

30

30

26

26

35

35

30

30

34

34

29

29

33

33

26

26

28

326601

10

106

38

11

10

10

10

11

13

13

16

16

20 26

20 38

0 26 30 0 26 27 0 26 30 0 26 27 0 38 1 0 38 39 0 38 1 0 38 39

26 30 35

26 30 29

26 30 35

26 30 29

26 27 31

26 27 36

26 27 31

26 27 36

30 29 34

30 29 28

30 29 34

30 29 28

29 28 33

29 28 31

29 28 33

29 28 31

28 31 32

28 31 27

28 31 32

28 31 27

27 31 28

27 31 32

31 27 36

31 27 36

39 380

39 381

38 394

38 394

4 396

4 39 38

3945

3945

9 104

12 11 13

1497

3945

16 13 14

17 16 24

15 149

18 17 19

22 24 25

65
179.7983 AHAA

180.0000 AHAA

180.2727 AHAA

180.3432 AHAA

180.2423 AAAA

176.1367 AOAN

180.4673 AAAA

180.4580 AANA

180.1679 NAAA

184.5730 NOAA

181.6089 AHAA

178.4852 AAAH

180.1713 AHAA

180.0000 AHAA

179.8881 AHAA

17 20 19 21

19 37 21 22

21 23 22 24

9 8 7 6

7 2 6 39

6 3 2 0

6 38 39 4

2 26 0 38

0 30 26 27

0 1 38 39

26 35 30 29

26 31 27 36

30 34 29 28

29 33 28 31

28 32 31 27

TOTAL ENERGY =

DIAGONAL CORE CONTRIBUTION =

BOND CONTRIBUTION =

NON-BOND CONTRIBUTION =

REPULS CONTRIBUTION =

THETA CONTRIBUTION =

PHI CONTRIBUTION =

-4246.6811523438 KCAL

-105.1765365601 KCAL

-4406.6074218750 KCAL

19.6340141296 KCAL

1424.4631347656 KCAL

66.4076690674 KCAL

-1245.4017333984 KCAL

1.1921

2.6200

2.9963

3.4428

4.9151

5.6437

5.1336

7.0482

7.5829

7.7575

8.8402

LTP6

0.6803 0.1821

1.1120 0.3137

2.1839 0.8435

0.0405 -0.1765

0.0437 -0.2207

1.2536 -0.3759

2.2006 -0.4906

1.2521 -0.4098

2.1870 -0.5272

0.0483 -0.2968

0.0501 -0.3252

7.0593 -1.1585 -0.1464

7.6029 -2.0914 -0.0571

5.6556 -1.1648 -0.1051

5.1554 -2.1131 0.0379

2.5955 -1.0457 -0.6112

2.9450 -2.1104 -1.1693

1.1783 -0.6318 -0.3686

-0.0204 -1.3311 -0.5927

-0.0297 -2.3320 -0.9997

66
-1.2045 -0.6578

-2.6297 -1.1071

-3.0171 -2.2060

-3.4469 -0.0251

-4.9149 -0.0446

-5.6033 -1.2119

-5.0566 -2.1026

-7.0050 -1.2239

-7.5145 -2.1200

-7.7447 -0.0802

-8.8256 -0.0937

-7.0814 1.0815

-7.6512 1.9639

-5.6797 1.1050

-5.1946 2.0088

-2.6074 1.0838

-2.9707 2.1707

-1.1920 0.6661

0.0074 1.3603

0.0180 2.3596

VIBRATIONAL

3094.96

3094.61

3092.96

3092.85

3090.79

3090.54

3089.51

3089.49

3088.83

3088.60

3087.61

3087.27

1679.18

1653.52

1645.21

1619.63

1618.45

1616.84

1609.75

1587.78

1583.56

1571.71

1519.83

1518.26

1507.64

1479.72

1478.76

1468.19

-0.2511

-0.3385

-0.8012

0.1290

0.2166

0. 6375

0. 9200

0.7286

1.0619

0.3936

0.4617

-0.0298

-0.2948

-0.1141

-0.4600

0.5095

1.0155

0.2781

0.5110

0.9217

FREQUENCY I.R.

0.00

2.26

0.01

0.02

0.08

0.16

0.02

0.11

2.25

2.17

3.74

3.64

0.00

0.00

0.29

4.25

0.01

0.02

0.02

0.63

0.00

0.00

1.64

1.24

O. 04

1.33

3.32

0.11

INTENSITY

67
1453.77

1410.08

1409.44

1384.00

1375.86

1352.86

1345.77

1290.11

1266.59

1265.46

1207.76

1182.08

1171.79

1167.76

1162.66

1157.14

1137.68

1116.64

1107.14

1098.98

1074.85

1069.34

1067.62

1055.05

1053.57

1052.36

1048.47

1038.55

1035.89

1026.46

973.11

963.99

960.29

959.64

901.54

900.81

872.21

870.56

869.43

846.90

770.44

768.21

760.05

718.21

708.88

679.74

677.87

672.02

669.32

658.14

629.98

1.63

O.O4

0.09

0.05

0.05

0.26

1.01

0.00

0.01

0.26

4.00

0.24

0.13

0.01

0.08

0.00

0.00

0.55

0.60

0.08

2.12

0.09

O. 65

0.50

0.31

0.41

0.31

0.55

0.37

0.01

1.28

0.28

0.08

0.04

3.52

1.05

0.00

0.00

0.00

0.01

5.88

3.16

0.00

0.03

0.00

0.05

0.17

0.73

1.27

0.00

0.01

68
627

622

610

600

563

543

496

489

45O

440

428

423

414

413

388

369

345

.25

.10

.92

.31

.74

.62

.59

.82

.55

.15

.16

.13

.82

.08

.72

.35

.64

322.83

319.29

304.30

297.06

232.66

220

206

188

172

161

126

.63

.41

.36

.89

.42

.62

109.43

90.52

69.82

65.25

54.09

51

20

8

.84

.88

.09

8.09

8.09

5.88

5.88

5.88

VIBRATIONAL ENTHALPY

ZERO POINT ENERGY =

ATOMIZATION ENERGY =

0.00

0.27

0.00

2.13

0.41

0.00

0.01

2.43

0.00

1.65

5.58

0.01

0.01

0.25

0.05

1.27

0.02

0.04

0.03

3.31

1.21

0.01

2.26

0.00

0.00

0.17

3.69

4.61

0.10

0.06

0.01

0.67

0.02

0.03

0.01

2.53

0.01

2.53

0.61

2.53

0.61

AT ROOM TEMPERATURE

179.88

-4066.81

191.12

69
m

B/

¢-

c.O

I ,

LO

0

0

It')

CO

• _ oo

oo

c-

_o_

o

: 0

• _ 0

CO _1 "I-- 0

0

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70
..... ,, . . .-

b_

" .._ ,:I:

| I!

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¢__...-._1 .. _,_

" _. -'" - " p's

¢_ ." '*.% 0,1

<.-'_------.::. ii'9 ......... "-_..0 .. F.;, -¢"1

II iI

I

t I

¢,b......_._

.e .

-_-.....4,1. :.,I--:z."

v "

i

'_l' l'_J'

-,4

lJ_ 0"

!!

,:,)

::r....L%

q,,

,,

gl

_kj_

_I'

_;)4 . .. ..

rl:: k"

C,IJ

y.'l , ....;.!L

.... _1

I

I

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Ii_-.-.' C'

_l.jl

._',) .-iL_

!

.,_. r'-

.. ,.,#

t"--

p..,

71

L"".

o_-'4

ORIGINAL PAGE IS

OF POOR QUALITY
FINAL RESULTS

lllllll

LTP7

BOND LENGTHS

(IN_GSTROMS)

1.2581

1.4964

1.5027

1.4307

1.4259

1.0818

1.3944

1.4940

1.4179

1.2530

1.4427

1.4658

1.4422

1.4201

1.4225

1.0823

1.4048

1.0834

1.4021

1.0831

1.4035

1.0833

1.4036

1.0821

1.2546

1.4918

1.3972

1.0821

1.4103

1.0820

1.4260

1.4270

1.0820

1.4102

1.0821

1.3973

1.4971

1.4118

1.2540

1.4421

1.4792

1.4534

1.4249

TYPE

AO

AA

AA

AA

AA

AH

AA

AA

AA

AO

AN

NA

NA

AA

AA

AH

AA

AH

AA

AH

AA

AH

AA

AH

AO

AA

AA

AH

AA

AH

AA

AA

AH

AA

AH

AA

AA

AA

AO

AN

NA

NA

AA

ATOMS I_OL_D

13 51

13 14

13 9

14 15

14 17

15 16

15 22

22 23

22 21

23 24

23 25

25 28

25 26

28 29

28 36

29 30

29 31

31 32

31 33

33 5

33 34

34 35

34 36

36 37

26 27

26 21

21 19

19 20

19 17

17 18

9 10

9 7

10 38

10 11

11 12

11 4

4 5

4 3

5 6

5 0

0 39

0 1

39 43

72
1.4247

1.0790

1.4053

1.0836

1.4002

1.0832

1.3998

1.0837

1.4053

1.0789

1.2519

1.4925

1.3972

1.0818

AA

AH

AA

AH

AA

AH

AA

AH

AA

AH

AO

AA

AA

AH

39

43

43

42

42

41

41

44

44

40

1

1

3

7

4O

48

42

47

41

46

44

45

40

49

2

3

7

8

THETA ANGLES

(IN DEGREES)

118.9631

118.6702

122.3637

119.6263

121.6628

121.5796

119.5991

118. 6333

120.5975

119.1168

121.8065

120.3631

120.2848

130.5495

121.2721

108.1761

125.3360

107.1371

108.2736

120.7260

127.3865

125.2331

109.2150

125.5512

120.9316

121.0488

127.4073

107.1940

118.0199

120.7662

120.8295

120.7680

TYPE

OAA

OAA

AAA

AAA

AAA

AAA

AAA

AAA

AAH

AAA

AAA

AAH

HAA

AAA

AAA

AAA

AAO

AAN

AAA

AAA

OAN

ANA

ANA

ANA

NAA

NAA

NAO

NAA

AAA

AAH

AAA

AAA

ATOMS INVOLVED

51 13 14

51 13 9

14 13 9

13 14 15

13 14 17

13 9 10

13 9 7

15 14 17

14 15 16

14 15 22

14 17 19

14 17 18

16 15 22

15 22 23

15 22 21

23 22 21

22 23 24

22 23 25

22 21 26

22 21 19

24 23 25

23 25 28

23 25 26

28 25 26

25 28 29

25 28 36

25 26 27

25 26 21

29 28 36

28 29 30

28 29 31

28 36 34

73
120.7135

118.3846

119.7111

120.2702

120.0189

120.0947

119.8127

120.0929

119.9296

120.2990

119.7714

118.4971

125.2575

130.9941

121.7331

118.4181

119.8452

117.8174

118.7077

120.3806

121.7169

119.0821

120.5771

117.8783

119.8599

118.3785

121.7537

130.9509

120.8320

108.2014

123.6071

107.7952

108.1523

121.2760

128.5512

126.1327

108.1255

125.7334

121.7692

121.6527

128.4503

107.7125

116.5755

122.0834

121.5431

121.5860

122.1431

116.3729

119.4965

120.4817

120.0220

AAH

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

OAA

AAA

AAH

AAA

HAA

AAH

AAA

AAH

AAA

AAA

AAH

HAA

AAH

AAA

HAA

AAA

AAA

AAA

AAO

AAN

AAA

AAA

OAN

ANA

ANA

ANA

NAA

NAA

NAO

NAA

AAA

AAH

AAA

AAA

AAH

HAA

AAH

AAA

HAA

28 36 37

30 29 31

29 31 32

29 31 33

32 31 33

31 335

31 33 34 5 33 34

33 34 35

33 34 36

35 34 36

34 36 37

27 26 21

26 21 19

21 19 20

21 19 17

20 19 17

19 17 18

1097

9 10 38 9 10 11 9 7 3 9 7 8

38 10 11

10 11 12

10 114

12 114

1145

1143

543

456

450

431

437

650

50 39

501

3901

0 39 43 0 39 40 0 1 2 0 1 3

43 39 40

39 43 48

39 43 42

39 40 44

39 40 49

48 43 42

43 42 47

43 42 41

47 42 41

74
120.3351

119.3613

120.3039

120.0830

120.4477

119.4688

116.2678

123.8012

130.5591

120.3405

AAH

AAA

HAA

AAH

AAA

HAA

AAH

OAA

AAA

AAH

42 41 46

42 41 44

46 41 44

41 44 45

41 44 40

45 44 40

44 40 49

2 1 3

1 3 7

3 7 8

PHI ANGLES

(IN DEGREES)

22.0489

205.3046

202.7262

25.9819

209.2630

25.3323

28.5876

204.6570

2.1321

181.7337

178.9749

358.5766

178.7297

0.0839

1.9541

183.3116

179.3713

0.0396

358.9742

179.6331

4.3418

180.2880

183.7483

359.6948

180.0862

0.9239

0.6161

181.4516

179.5314

359.8601

355.3697

175.6969

325.2000

145.1639

144.8204

324.7843

TYPE

OAAA

OAAA

AAAA

AAAA

OAAA

OAAA

AAAA

AAAA

AAAH

AAAA

AAAH

AAAA

AAAA

AAAH

AAAA

AAAH

AAAA

AAAA

HAAA

HAAA

AAAO

AAA

AAAO

AAAN

AAAA

AAAA

AAAA

AAAA

AANA

AANA

OANA

OANA

ANAA

ANAA

ANAA

ANAA

ATOMS INVOLVED

51 13 14 15

51 13 14 17

9 13 14 15

9 13 14 17

51 13 9 10

51 13 9 7

14 13 9 10

14 13 9 7

13 14 15 16

13 14 15 22

17 14 15 16

17 14 15 22

13 14 17 19

13 14 17 18

15 14 17 19

15 14 17 18

14 15 22 23

14 15 22 21

16 15 22 23

16 15 22 21

15 22 23 24

15 22 23 25

21 22 23 24

21 22 23 25

15 22 21 26

15 22 21 19

23 22 21 26

23 22 21 19

22 23 25 28

22 23 25 26

24 23 25 28

24 23 25 26

23 25 28 29

23 25 28 36

26 25 28 29

26 25 28 36

75
176.3349

0.5120

356.6633

180.8405

358.4061

180.0593

178.4413

0.0969

180.2907

358.5688

0.2549

178.5337

179.5122

359.6732

1.1297

181.2903

180.1958

0.2017

0.3593

180.3632

180.3461

0.1506

0.3511

180.1545

359. 6175

179.4219

181.3024

1.1068

359.2956

183.3594

178.3448

2.4082

178.8497

359.5785

359.8954

180.6290

358.9736

179.6872

177.6493

358.3638

358.7545

176. 9135

182. 6511

0.8101

183.2248

2.9402

359.4072

179.1229

180.1494

359.1216

358.3488

ANA0

ANAA

ANA0

ANAA

NAAH

NAAA

AAAH

AAAA

NAAA

NAAH

AAA

AAAH

AAAH

AAAA

HAAH,

HAAA

AAAH

AAAA

HAAH

HAAA

AAAH

AAAA

HAAH

HAAA

AAAA

AAAH

AAAH

HAAH

AAAN

AAA0

NAAA

OAAA

AAAH

AAAA

AAAH

AAAA

AAAA

AAAH

AAAH

HAAH

AAAH

AAAA

AAA

AAAA

AAAA

AAAH

AAAA

AAAH

AAAH

AAAA

HAAH

23

23

28

28

25

25

36

36

25

25

29

29

28

28

30

30

29

29

32

32

31

31

5

5

28

28

33

35

22

22

25

27

22

22

26

26

14

14

21

20

13

13

7

7

13

13

10

10

9

9

38

25

25

25

25

28

28

28

28

28

28

28

28

29

29

29

29

31

31

31

31

33

33

33

33

36

36

34

34

21

21

26

26

21

21

21

21

17

17

19

19

9

9

9

9

9

9

9

9

10

10

10

26

26

26

26

29

29

29

29

36

36

36

36

31

31

31

31

33

33

33

33

34

34

34

34

34

34

36

36

26

26

21

21

19

19

19

19

19

19

17

17

10

10

10

10

7

7

7

7

11

11

11

27

21

27

21

30

31

30

31

34

37

34

37

32

33

32

33

5

34

5

34

35

36

35

36

33

35

37

37

25

27

19

19

20

17

20

17

21

20

18

18

38

11

38

11

3

8

3

8

12

4

12

76
177.3252

182.3783

0.7399

1.3343

179.6974

0.8009

178.5034

182.2811

360.0000

180.6120

359.4395

359.3102

178.1369

181.7588

0.7343

359.3125

178.2874

350.0325

169.3929

171.2325

350.5930

176.6969

358.8513

355. 6771

177.8313

358. 6280

178.9948

179.2369

359.6044

180.3251

359. 6347

359.7175

179.0274

180.5808

0.6853

0.9279

181.0327

179.7626

359.7217

359.8688

179.8264

179. 9260

359.6044

359.8749

179.5630

0.6858

180.3743

181.3365

1.0247

1.1465

183.1768

HAAA

AAA

AAAA

HAAA

HAAA

AAAO

AAAN

AAAO

AAAN

AAAA

AAAA

AAAA

AAA

AANA

AANA

O_A

O_A

ANAO

_AO

AN_

NAAH

NAAA

AAA

AAAA

NAAA

NAAH

AAAA

AAAH

AAAH

AAAA

HAAH

HAAA

AAA

AAAA

HAAH

HAAA

AAAH

AAAA

HAAH

HAAA

AAAA

AAAH

AAAH

HAAH

AAAN

AAAO

38 I0 114

lO 1145

10 1143

12 1145

12 1143

11456

11450

3456

3450

11431

11437

5431

5437

450 39

4501

650 39

6501

50 39 43

50 39 40

10 39 43

10 39 40

5012

5013

39012

39013

0 39 43 48 0 39 43 42

40 39 43 48

40 39 43 42 0 39 40 44 0 39 40 49

43 39 40 44

43 39 40 49

39 43 42 47

39 43 42 41

48 43 42 47

48 43 42 41

43 42 41 46

43 42 41 44

47 42 41 46

47 42 41 44

42 41 44 45

42 41 44 40

46 41 44 45

46 41 44 40

39 40 44 41

39 40 44 45

41 44 40 49

45 44 40 49 4 3 1 0 4 3 1 2

77
182.4663 NAAA

4.4965 OAAA

0.4793 AAAA

179.0115 AAA

180.7631 AAAH

359.2956 AAAH

180. 6770 OAAA

176.8430 AAAA

183.8967 AAAA

180.4040 AHAA

178. 6757 AAA

179.4065 AAAA

184. 8759 AOAN

179.0488 AAAA

179. 6205 AANA

180. 0343 NAAA

175. 1117 NOAA

178.3839 AHAA

181.6854 AAAH

179.8393 AHAA

180.0000 AHAA

180.1948 AHAA

179.2622 AHAA

181.7711 AHAA

180.2839 AAAH

181.0591 AHAA

181.4807 AAAA

182.7973 AOAN

181.3200 AAAA

181. 2001 AANA

180. 6091 NAAA

177. 5303 NOAA

179.6511 AHAA

180.6507 AAA

179.8953 AHAA

180.0485 AHAA

180.3103 AHAA

0 1 3 7

2 1 3 7

9 7 3 4

9 7 3 1

4 3 7 8

1 3 7 8

51 14 13 9

13 15 14 17

13 10 9 7

14 16 15 22

14 19 17 18

15 23 22 21

22 24 23 25

22 26 21 19

23 28 25 26

25 29 28 36

25 27 26 21

28 30 29 31

28 34 36 37

29 32 31 33

31 5 33 34

33 35 34 36

21 20 19 17

9 38 10 11

9 3 7 8

10 12 11 4

11 5 4 3

4 6 5 0

4 1 3 7

5 39 0 1

0 43 39 40

0 2 1 3

39 48 43 42

39 44 40 49

43 47 42 41

42 46 41 44

41 45 44 40

TOTAL ENERGY = -5737.8618164063 KCAL

DIAGONAL CORE CONTRIBUTION =

BOND CONTRIBUTION =

NON-BOND CONTRIBUTION =

REPULS CONTRIBUTION =

THETA CONTRIBUTION =

PHI CONTRIBUTION =

-181.3540496826 KCAL

-5698.6513671875 KCAL

32.6758804321 KCAL

1655.5834960938 KCAL

73.2184753418 KCAL

-1619.3342285156 KCAL

78
0. 0712

0.1218

1.3438

2.5871

2. 6114

3.7700

5.1878

5.5588

6.0116

7.4734

8.2578

7.7921

9. 6588

10.2400

10.3050

11.3851

9.5482

10.0452

8.1486

7.5927

5.1698

5.5337

3.7617

2.5630

2.5396

1.3622

0.4440

-1.2671

-1.3993

-0.5250

-2. 6597

-2.7253

-3.7997

-5.2528

-5. 6786

-6.0085

-7.4831

-8.3246

-7. 9253

-9.7252

-10.3335

-10.3351

-11.4149

-9.5360

-9.9958

-8.1349

-7.5854

-5.0692

-5.3118

1.2999

2.5435

0.5505

1.1098

2.0521

0.4198

0.7660

1.7631

-0.3033

-0.3615

0.8190

1.7824

0.7607

1.6717

-0.4702

-0.5115

-1.6486

-2.6000

-1.6005

-2.5239

-1.2982

-2.3351

-0.8204

-1.3782

-2.3145

-0.6827

-1.1038

0.6182

-0.7402

-1.3171

-1.3635

-2.3955

-0.6107

-0.9651

-2.0843

0.2031

0.3129

-0.8277

-1.8224

-0.7151

-1. 6033

0.5327

0.6163

1.6716

2.6430

1.5680

2.4908

1.2667

2.4194

LTP7

0.1285

0.3114

-0.1127

0.3215

0.8522

0.0590

0.3786

1.0405

-0.1305

-0.0392

-0.1274

-0.2896

-0.0409

-0.1185

0.1416

0.2111

0.2338

0.3805

0.1411

0.2375

-0.7481

-1.3534

-0. 6282

-1.0800

-1. 6221

-0.8282

-1.2160

0.1752

0.5882

0.8597

0.6945

1.0132

0.4011

0.4649

0. 8372

0.0854

0.0452

0.1904

0.3140

0.1723

0.2951

-0.0050

-0.0224

-0.1588

-0.2980

-0. 1275

-0.2304

-0.2290

-0.6531

79
-3.6919 0.7365 -0.0071

-2.4481 1.3629 -0.1197

-2.3838 2.3996 -0.4220

VIBRATIONAL FREQUENCY

3097.00

3094.08

3092.83

3092.34

3092.31

3091.97

3090.73

3090.59

3090.55

3089.66

3089.41

3088.61

3088.52

3087.29

3087.06

3086.22

1676.36

1669.43

1649.62

1647.64

1625.65

1618.63

1613.93

1612.97

1610.30

1589.41

1585.99

1583.13

1563.78

1527.09

1519.11

1507.24

1499.55

1480.56

1479.58

1466.80

1451.30

1422.83

1412.09

1409.33

1407.84

1403.17

1379.23

1352.01

1348.57

I.R. INTENSITY

0.21

1.55

0.01

0.60

1.24

0.O6

0.49

0.18

1.14

2.05

0.10

2.18

2.25

3.65

1.94

1.64

0.13

0.13

0.19

0.16

1.57

0.13

0.39

1.13

1.79

0.22

0.76

0.48

0.56

1.85

1.49

0.96

0.34

2.08

2.61

1.66

0.04

0.68

0.11

0.10

0.38

0.01

0.05

0.65

0.27

8O
1345.76

1335.30

1308.32

1262.06

1240.54

1238.47

1209.18

1196.37

1176.71

1173.35

1162.62

1160.68

1153.74

1142.57

1129.84

1125.95

1118.42

1109.41

1076.71

1074.35

1068.23

1065.68

1058.97

1054.36

1050.18

1049.73

1039.45

1037.46

1035.92

1026.20

1021.36

972.29

958.79

952.46

951.36

941.34

920.03

885.01

882.12

878.71

876.70

871.06

852.18

831.87

795.45

771.39

768.24

752.09

748.96

706.04

698.44

0.19

0.40

0.06

0.09

O. 65

2.78

0.30

2.22

0.12

0.03

0.14

0.56

0.22

0.08

0.26

0.05

0.17

0.25

1.18

0.86

0.15

0.02

0.42

0.47

0.01

1.02

0.01

0.45

0.07

0.04

0.30

1.72

1.48

1.13

0.43

0.14

0.71

0.03

1.20

2.34

0.48

0.00

0.00

0.99

0.23

2.71

5.23

0.09

0.19

0.00

0.17

81
683.66

677.99

670.12

666.29

658.18

640.74

633.68

628.08

619.71

609.52

603.88

573.90

572.47

569.95

549.25

505.12

492.24

489.66

449.09

445.14

430.41

420.78

416.64

412.81

403.84

393.71

385.82

372.96

361.58

353.70

340.68

330.26

315.23

296.82

274.48

257.58

224.62

213.06

185.44

175.28

165.56

152.06

141.51

134.14

102.58

99.56

89.75

72.79

49.45

46.37

38.27

0.01

0.13

0.86

1.83

0.04

0.12

1.23

0.15

0.19

1.22

0.14

0.13

0.08

0.79

0.85

0.64

1.10

2.29

2.19

0.26

2.32

0.27

0.58

0.24

0.89

2.64

0.52

1.82

0.93

0.25

0.78

0.26

0.76

0.03

0.81

0.55

1.80

0.16

0.32

0.41

1.01

2.49

1.23

1.09

0.48

3.02

O. 92

0.32

0.32

0.01

0.05

82
22.23 0.16

14.91 0.31

8.61 1.22

8.61 0.31

8.61 1.22

7.18 6.93

7.18 1.22

7.18 6.93

VIBRATIONAL ENTHALPY AT ROOM TEMPERATURE =

ZERO POINT ENERGY = 236.17

ATOMIZATION ENERGY = -5501.69

251.43

83
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85 ORIGINAL PAGE IS

OF POOR QUALITY

oo
FINAL RESULTS

g

LTP8

BOND LENGTHS

(IN ANGSTROMS)

TYPE

1. 5208 QA

1. 5215 QA

1.4279 AA

1.4095 AA

1.0816 AH

1.4054 AA

1.4875 AA

1.4320 AA

1. 2445 AO

1.5068 AN

1. 3188 NA

1. 4978 NA

1.5027 AA

1.5117 AA

1.0780 AH

1.3689 AA

1.0847 AH

1.4292 AA

1.0795 AH

1.4264 AA

1.0853 AH

1.3656 AA

1.0777 AH

1. 2486 AO

1.4717 AA

1.3985 AA

1.0818 AH

1.4097 AA

1.0818 AH

1.4114 AA

1.4245 AA

1. 0815 AH

1.4094 AA

1.0819 AH

1.3976 AA

1.4772 AA

1.4291 AA

1. 2476 AO

1.4929 AN

1. 3209 NA

1. 5073 NA

1.5103 AA

1.5031 AA

ATOMS INVOLVED

13 14

13 9

14 15

14 17

15 16

15 22

22 23

22 21

23 24

23 25

25 28

25 26

28 29

28 36

29 30

29 31

31 32

31 33

33 50

33 34

34 35

34 36

36 37

26 27

26 21

21 19

19 20

19 17

17 18

9 10

9 7

10 38

10 11

11 12

11 4

4 5

4 3

5 6

5 0

0 39

0 1

39 43

39 40

86
1.0777

1.3664

1.0853

1.4253

1.0796

1.4298

1.0846

1.3687

1.0779

1.2454

1.4850

1.4092

1.0815

AH

AA

AH

AA

AH

AA

AH

AA

AH

AO

AA

AA

AH

43 48

43 42

42 47

42 41

41 46

41 44

44 45

44 40

40 49

1 2

1 3

3 7

7 8

THETA ANGLES

(IN DEGREES)

125.5694

119.6233

121.1829

121.1828

119.6481

119.1941

119.9234

118.9887

121.8858

120.8193

121.0814

131.4975

120.3433

108.1462

124.9333

108.1952

109.6284

120.5412

126.5949

128.0091

105.5495

126.4402

123.8993

123.1031

127.0634

108.2902

112.9968

120.0763

122.2084

122.5061

120.1006

117.5592

119.7945

TYPE

AQA

QAA

QAA

QAA

QAA

AAA

AAH

AAA

AAA

AAH

HAA

AAA

AAA

AAA

AAO

AAN

AAA

AAA

OAN

ANA

ANA

ANA

NAA

NAA

NAO

NAA

AAA

AAH

AAA

AAA

AAH

HAA

AAH

ATOMS INVOLVED

14 13 9

13 14 15

13 14 17

13 9 10

13 9 7

15 14 17

14 15 16

14 15 22

14 17 19

14 17 18

16 15 22

15 22 23

15 22 21

23 22 21

22 23 24

22 23 25

22 21 26

22 21 19

24 23 25

23 25 28

23 25 26

28 25 26

25 28 29

25 28 36

25 26 27

25 26 21

29 28 36

28 29 30

28 29 31

28 36 34

28 36 37

30 29 31

29 31 32

87
121.7812

118.4237

120.6321

118.9607

120.4051

118.8514

121.4797

119.6669

117.2535

124.2929

129.8207

121.8553

118.4247

119.7192

117.2711

119.1691

120.8486

121.8907

118.9924

120.0193

117.2416

119.7147

118.4346

121.8506

129.8225

120.5979

109.5678

124.2289

108.2057

108.1870

120.3309

127.2153

126.4575

105.6016

127.9386

123.1444

123.8492

126.5328

108.2606

113.0046

120.1230

122.5023

122.2149

120.0923

117.2428

119.6298

121.5005

118.8681

120.4235

118.9617

120.6132

AAA

HAA

AAH

AAA

HAA

AAH

AAA

HAA

AAH

OAA

AAA

AAH

AAA

HAA

AAH

AAA

AAH

AAA

AAA

AAH

HAA

AAH

AAA

HAA

AAA

AAA

AAA

AAO

AAN

AAA

AAA

OAN

ANA

ANA

ANA

NAA

NAA

NAO

NAA

AAA

AAH

AAA

AAA

AAH

HAA

AAH

AAA

HAA

AAH

AAA

HAA

29

32

31

31

5O

33

33

35

34

27

26

21

21

20

19

109999

38

10

10

12

11

1154444655

390000

43

39

39

39

39

48

43

43

47

42

42

46

31

31

33

33

33

34

34

34

36

26

21

19

19

19

179

10

1077

10

11

Ii

ii44455335000

39

3911

39

43

43

40

40

43

42

42

42

41

41

41

33

33

5O

34

34

35

36

36

37

21

19

2O

17

17

187

38

1138

11

124453360170

3911

43

4023

40

48

42

44

49

42

47

41

41

46

44

44

88
118.4280

121.7515

119.8197

117.5396

124.9479

131.4724

120.9831

AAH

AAA

HAA

AAH

OAA

AAA

AAH

41 44 45

41 44 40

45 44 40

44 40 49

2 1 3

1 3 7

3 7 8

PHI ANGLES

(IN DEGREES)

199.7395

19.8160

18.3313

198.1118

356.1975

175.2540

176.1225

355.1791

187.9586

6.1239

8.0347

186.2001

179.1087

357.6098

358.1535

176.6548

0.5082

174.7915

181.8689

356.1527

185.7499

6.7876

4.5688

185.6065

181.2265

1.6495

355.3890

175.8122

347.8182

168.2262

167.3114

347.7195

174.4277

1.0739

354.8422

181.4883

358.4423

183.1010

178.0708

TYPE

AQAA

AQAA

AQAA

AQAA

QAAH

QAAA

AAA

AAAA

QAAA

QAAH

AAAA

AAAH

AAAA

AAA

HAAA

HAAA

AAAO

AAAN

AAAO

AAAN

AAAA

AAAA

AAAA

AAAA

AANA

AANA

OANA

OANA

ANAA

ANAA

ANAA

ANAA

ANAO

ANAA

ANAO

ANAA

NAAH

NAAA

AAAH

ATOMS INVOLVED

9 13 14 15

9 13 14 17

14 13 9 10

14 13 9 7

13 14 15 16

13 14 15 22

17 14 15 16

17 14 15 22

13 14 17 19

13 14 17 18

15 14 17 19

15 14 17 18

14 15 22 23

14 15 22 21

16 15 22 23

16 15 22 21

15 22 23 24

15 22 23 25

21 22 23 24

21 22 23 25

15 22 21 26

15 22 21 19

23 22 21 26

23 22 21 19

22 23 25 28

22 23 25 26

24 23 25 28

24 23 25 26

23 25 28 29

23 25 28 36

26 25 28 29

26 25 28 36

23 25 26 27

23 25 26 21

28 25 26 27

28 25 26 21

25 28 29 30

25 28 29 31

36 28 29 30

89
2.7296

178.7108

354.2869

359.0785

174.6547

177.2005

357.5591

1.7475

182.1061

180.7141

0.1558

1.0681

180.5094

182.2386

1.6817

1.6809

181.1238

358.8000

178.2381

183.1046

2.5430

356.4565

182. 8751

175.2929

1.7110

176. 6857

356.2886

357. 9584

177.5613

356.2907

175.9023

178.0633

357. 6749

5.9476

187.5923

186.1662

7.8107

175. 6685

356.5217

355.4535

176.3067

176.0547

356.2434

357.6428

177.8316

177.9527

356.5459

358.1459

176.7391

1.4988

175.1224

AAAA

NAAA

NAAH

AAAA

AAAH

AAAH

AAAA

HAAH

HAAA

AAAH

AAAA

HAAH

HAAA

AAAH

AAAA

HAA

HAAA

AAAA

AAAH

AAAH

HAAH

AAAN

AAAO

NAAA

OAAA

AAAH

AAAA

AAAH

AAAA

AAAA

AAAH

AAAH

HAAH

QAAH

QAAA

AAAH

AAAA

QaAA

QAAH

AAAA

AAAH

AAAH

AAAA

HAAH

HAAA

AAAA

AAAA

HAAA

HAAA

AAAO

AAAN

36 28 29 31

25 28 36 34

25 28 36 37

29 28 36 34

29 28 36 37

28 29 31 32

28 29 31 33

30 29 31 32

30 29 31 33

29 31 33 50

29 31 33 34

32 31 33 50

32 31 33 34

31 33 34 35

31 33 34 36

50 33 34 35

50 33 34 36

28 36 34 33

28 36 34 35

33 34 36 37

35 34 36 37

22 21 26 25

22 21 26 27

25 26 21 19

27 26 21 19

22 21 19 20

22 21 19 17

26 21 19 20

26 21 19 17

14 17 19 21

14 17 19 20

21 19 17 18

20 19 17 18

13 9 10 38

13 9 10 11

7 9 10 38

7 9 10 11

13 9 7 3

13 9 7 8

10 9 7 3

10 9 7 8

9 I0 11 12

9 10 11 4

38 10 11 12

38 10 11 4

10 11 4 5

10 11 4 3

12 11 4 5

12 11 4 3

11 4 5 6

11 4 5 0

9O
182.7843

356.4073

185.5619

6.5824

4.4153

185.4359

181.8534

1.2971

355.2320

174. 6757

347.7853

167.2122

168.4647

347.8916

175.6876

1.3321

355.1202

180.7652

354.2586

178.5559

174.7757

359.0730

183.2107

358.5956

2.6893

178.0744

178.3321

358.8458

2.5122

183.0262

181.1363

1. 6389

1.6461

182.1491

180.5293

0.1532

1.0334

180. 6552

357. 6058

177.2221

182.1086

1.7253

356.4401

181.9733

175.2644

0.7977

357.5479

178.8414

176.6862

357. 9800

179.9260

AAAO

AAA

AAAA

AAAA

__AAAA

AAAA

AANA

AANA

OANA

OANA

ANAA

ANAA

ANAA

ANAA

ANAO

ANAA

ANAO

ANAA

NAAH

NAAA

AAAH

AAAA

NAAA

NAAH

AAAA

AAAH

AAAH

AAAA

HAA

HAAA

AAAH

AAA

HAAH

HAAA

AAAH

AAAA

HAA

HAAA

AAAA

AAAH

AAAH

HAAH

AAAN

AAAO

NAAA

OAAA

AAAA

AAAA

AAAH

AAAH

QAAA

3456

3450

11431

11437

5431

5437

450 39

4501

650 39

6501

50 39 43

50 39 40

10 39 43

10 39 40

5012

5013

39012

39013

0 39 43 48 0 39 43 42

40 39 43 48

40 39 43 42 0 39 40 44 0 39 40 49

43 39 40 44

43 39 40 49

39 43 42 47

39 43 42 41

48 43 42 47

48 43 42 41

43 42 41 46

43 42 41 44

47 42 41 46

47 42 41 44

42 41 44 45

42 41 44 40

46 41 44 45

46 41 44 40

39 40 44 41

39 40 44 45

41 44 40 49

45 44 40 49 4 3 1 0 4 3 1 2 0 1 3 7 2 1 3 7 9 7 3 4 9 7 3 1 4 3 7 8 1 3 7 8

13 15 14 17

91
180. 2194 QAAA

180.9639 AHAA

181.7728 AAAH

181.3610 AAAA

186. 7683 AOAN

178. 8367 AAAA

179.4941 AANA

179. 6289 NAAA

172. 3562 NOAA

175.5541 AHAA

184.3049 AAAH

179.6540 AHAA

180.5661 AHAA

180.5468 AHAA

180.4015 HAA

178.4293 AHAA

179.1379 AAAH

179.8062 AHAA

181.2848 AAAA

187. 6133 AOAN

178.8243 AAAA

180. 6793 AANA

180. 5174 NAAA

173. 4565 NOAA

175. 9241 AHAA

184.5031 AAA

179.4999 AHAA

179.4887 AHAA

180.3701 AHAA

13 10 9 7

14 16 15 22

14 19 17 18

15 23 22 21

22 24 23 25

22 26 21 19

23 28 25 26

25 29 28 36

25 27 26 21

28 30 29 31

28 34 36 37

29 32 31 33

31 50 33 34

33 35 34 36

21 20 19 17

9 38 10 11

9 3 7 8

10 12 11 4

11 5 4 3

4 6 5 0

4 1 3 7

5 39 0 1

0 43 39 40

0 2 1 3

39 48 43 42

39 44 40 49

43 47 42 41

42 46 41 44

41 45 44 40

TOTAL ENERGY -

DIAGONAL CORE CONTRIBUTION =

BOND CONTRIBUTION =

NON-BOND CONTRIBUTION =

REPULS CONTRIBUTION =

THETA CONTRIBUTION =

PHI CONTRIBUTION =

-4175.2290039063 KCAL

1242.9887695313 KCAL

-5343.2250976563 KCAL

31.5420131683 KCAL

1392.4078369141 KCAL

69.2726745605 KCAL

-1568.2152099609 KCAL

0.0679

1.3696

2.6155

2.6300

3.8071

5.2315

LTP8

1.4340 -0.0393

0.6805 -0.2644

1.3414 -0.0412

2.3893 0.2263

0.6051 -0.1553

1.0057 -0.0030

92
5.6228 2.1522 0.2819

6.0827 -0.2329 -0.1118

7.3943 -0.3282 -0.0118

8.3238 0.8524 -0.0237

7.9301 1.8488 -0.1433

9.6845 0.7102 0.0200

10.3202 1.5873 -0.0364

10.3041 -0.5730 0.1314

11.3789 -0.6628 0.1758

9.4792 -1.7350 0.1953

9.9500 -2.7053 0.3168

8.1185 -1.6487 0.1183

7.5592 -2.5636 0.2254

5.1263 -1.3558 -0.3716

5.4123 -2.5448 -0.6239

3.7663 -0.7976 -0.4402

2.5550 -1.4254 -0.7478

2.5067 -2.4719 -1.0178

1.3708 -0.6625 -0.6924

0.4487 -1.1582 -0.9649

-1.2962 0.7977 0.1826

-1.4175 -0.5527 0.5746

-0.5428 -1.1400 0.8189

-2.6672 -1.2019 0.6323

-2.7137 -2.2551 0.8755

-3.8180 -0.4549 0.3663

-5.2317 -0.8806 0.3166

-5.6231 -2.0428 0.5458

-6.0770 0.3321 0.1079

-7.3958 0.3681 0.0434

-8.2500 -0.8702 -0.0914

-7.7877 -1.8334 -0.2325

-9.6150 -0.8201 -0.1280

-10.1824 -1.7367 -0.2535

-10.3182 0.4146 -0.0158

-11.3976 0.4321 -0.0286

-9.5717 1.6282 0.1029

-10.1156 2.5619 0.1966

-8.2030 1.6343 0.1083

-7.7094 2.5840 0.2362

-5.1123 1.4856 0.0035

-5.3988 2.6712 -0.2479

-3.7320 0.9494 0.1161

-2.4751 1.5754 -0.0028

-2.3973 2.6267 -0.2447

VIBRATIONAL FREQUENCY

3093.18

3093.14

3092.22

I.R. INTENSITY

0.10

0.16

0.20

93
3092.19

3091.96

3091.70

3090.57

3090.55

3089.95

3089.88

3088.50

3087.47

3087.46

3087.02

3086.99

3086.90

1674.60

1673.78

1641.75

1638.81

1615.83

1614.99

1609.58

1607.66

1584.81

1582.92

1535.51

1534.95

1490.43

1485.94

1479.56

1478.04

1461.63

1461.23

1457.06

1448.98

1434.73

1417.62

1416.42

1414.76

1398.45

1398.20

1353.67

1351.31

1345.09

1334.99

1251.14

1248.55

1242.59

1239.41

1210.62

1210.57

1176.71

1176.36

1.06

0.30

1.86

0.02

0.01

1.46

0.78

1.49

1.51

1.29

2.67

1.05

1.65

0.00

0.00

O. 05

0.97

0.03

0.05

0.06

0.38

0.05

0.01

0.76

0.74

0.44

3.42

0.13

0.24

0.03

0.02

0.26

0.05

0.00

4.27

0.05

2.04

0.05

0.05

0.05

0.00

1.15

0.08

0.00

O. 65

0.10

0.02

O. 02

0.17

0.06

0.03

94
1176.20

1154.09

1108.16

1106.97

1105.86

1105.71

1083.04

1072.96

1068.83

1068.42

1061.27

1061.17

1053.10

1041.59

1039.37

1034.38

1018.98

1018.92

982.95

982.47

960.05

958.88

950.33

945.03

899.43

890.15

889.50

884.34

860.40

854.63

832.65

826.92

808.96

808.65

793.04

792.81

732.94

727.01

717.46

715.37

694.89

694.09

693.52

688.52

661.11

660.82

641.48

620.92

619.02

618.78

592.59

0.08

0.16

0.64

2.26

0.28

0.36

0.01

1.06

0.04

0.04

0.04

0.21

0.66

0.34

1.33

0.14

0.24

0.84

0.20

0.10

0.96

0.45

0.16

5.94

0.31

0.26

0.06

3.66

0.44

0.01

0.04

1.18

0.03

0.05

0.01

0.01

0.08

0.05

0.03

0.04

5.24

0.31

3.79

0.02

0.22

0.09

0.00

0.42

0.19

0.04

0.02

95
589.85 0.38

585.81 0.04

563.80 0.45

562.95 0.22

531.47 0.18

487.01 0.54

486.70 0.75

452.06 0.14

449.22 0.01

439.93 0.00

433.06 1.43

425.15 1.64

416.46 0.07

403.63 0.11

402.55 1.50

388.92 4.70

386.01 0.55

368.15 0.37

348.69 0.04

345.76 0.57

337.86 0.63

314.10 0.31

299.13 I. 63

298.69 3.49

243.32 0.32

239.21 0.84

196.55 0.43

175.03 0.29

171.00 0.10

147.09 0.82

134.50 0.05

122.42 0.19

121.51 2.08

97.02 0.05

93.16 1.14

88.58 0.00

84.03 0.10

60.86 3.78

45.03 0.03

40.95 0.61

18.08 1.87

18.08 0.60

10.44 0.81

8.56 0.43

8.56 0.81

8.56 0.43

VIBRATIONAL ENTHALPY AT ROOM TEMPERATURE

ZERO POINT ENERGY w 231.36

ATOMIZATION ENERGY _ -3943.87

246.68

96
m

m

.Z" C

888

II0

97
_f _--, ?_Cr,'-,.'_51,]ll__

1. Report No.

NASA TM-101674

4. Title and Subtitle

Computed Structures

Report Documentation Page

2, Government Accession No.

of Polyimides Model Compounds

7, Author(s)

H. Tat and D. H. Phillips

9. Performing Organization Name and Address

NASA Langley Research Center

Hampton, VA 23665-5225

12 Sponsoring Agency Name and Address

National Aeronautics and

Washington, DC 20546

3. Recipient's Catalog No.

5. Report Date

June 1990

6 Performing Organization Code

8. Performing Organization Reporl No.

15. Supplementary Notes

Space Administration

10, Work Unit No,

505-63-01-01

11. Contract or Grant No

13 Type of Report and Period Covered

Technical Memorandum

14. Sponsoring Agency Co4e

Presented at the "Recent Advances in Polyimides and Other High Performance

Polymers" Meeting, January 22-25, 1990, San Diego, CA.

16. Abstract

Using a semi-empirical approach, a computer study has been made of 8 model

compounds of polyimides. The compounds represent subunits from which NASA Langley

Research Center has successfully synthesized polymers for aerospace high performance material application, including one of the most promising, LARC-TPI polymer.

Three-dimensional graphic display as well as important molecular structure data

pertaining to these 8 compounds are obtained.

17. Key Words (Sugg_ted iby Authorls)i

Model i ng

Polyimide

Model Compound

Computed Structures

.....Hi9h Performance

19. Security Classif (of this report)

l Unclassified

18. Distribution Statement

Unclassified - Unlimited

Subject Category - 24

20. Security Cfassif. (of this page)

Unclassified

21 No. of pages

98

22, Price

A05

NASA FORM 1626 OCT 86