Sample title

Title:	Sample title
Program:	Molcas 8.0 - service pack 1
Author:	Test author
Formula:	C 3 H 4 O 1
Calculation type:	Geometry optimization
Method:	DFT ( B3LYP )

Atomic coordinates [Å] (optimized)

8

O	-1.784052	-0.127953	0.000000
C	1.764248	0.144491	0.000000
C	0.569167	-0.444749	0.000000
C	-0.671538	0.347323	0.000000
H	-0.522864	1.447974	0.000000
H	0.454601	-1.523251	0.000000
H	2.686812	-0.421725	0.000000
H	1.855392	1.226009	0.000000

Atom		x	y	z	basis set
Atom		x	y	z	TYPE	(primitive) / [contracted]

MOLECULAR INFO

Symmetry

Reflection in the xy-plane

Character Table for Cs


Charge	0.000
Multiplicity	1

Integrals


Multipole Moment integrals up to order 2
Kinetic Energy integrals
Nuclear Attraction integrals (point charge)
One-Electron Hamiltonian integrals
Two-Electron Repulsion integrals

Bond distances

Atom1	Atom2	Distance
O1	C4	1.209783
C2	C3	1.332449
C2	H8	1.085352
C2	H7	1.082463
C3	C4	1.471980
C3	H6	1.084570
C4	H5	1.110647

JOB |

SCF

Orbital specifications

Electrostatic moments

Charge


0.000

Dipole moment [Debye]

	1

Quadrupole moment [Debye**Ang]

	1

Population analysis

Mulliken atomic charges

Final KS-DFT energy


Total KS-DFT energy (B3LYP)	-191.9871925715
Total spin, S	0.000
Total spin, S(S+1)	0.000

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