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Materials Studio DMol^3 version 2017

compiled on May 19 2016 09:59:33


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Density Functional Theory Electronic Structure Program
Copyright (c) 2016, Dassault Systemes, all rights reserved.
Cite work using this program as:
B. Delley, J. Chem. Phys. 92, 508 (1990).
B. Delley, J. Chem. Phys. 113, 7756 (2000).
DMol^3 is available as part of Materials Studio.
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DATE: May 13 16:56:25 2017

Job started on host KALYAN

This run uses 1 processors

Message: License checkout of MS_dmol successful

Basis set is read from file:


C:\Program Files (x86)\BIOVIA\Materials Studio 17.1 x64
Server\share\Resources\Quantum\DMol3\BASFILE_v3.5

no INCOOR file: try ZMAT


no ZMAT file: try CAR

Geometry is read from file: 3D_Atomistic__2_.car

INCOOR, atomic coordinates in au (for archive):


______________________________________________________________________>8

$coordinates
C -12.88210491660122 0.27245254908472 0.44979553378756
O -15.66078366918215 0.40586163881719 -0.18547630169413
$end
______________________________________________________________________>8

N_atoms = 2 N_atom_types = 2

INPUT_DMOL keywords (for archive):


______________________________________________________________________>8

#Warning: no global confinement specs in BASFILE

<--
# Task parameters
<--
Calculate energy
<--
Symmetry on
<--
Max_memory 2048
<--
File_usage smart
<--
Scf_density_convergence 1.000000e-005
<--
Scf_charge_mixing 2.000000e-001
<--
Scf_diis 6 pulay
<--
Scf_iterations 50
<--

<--
# Electronic parameters
<--
Spin_polarization restricted
<--
Charge 0
<--
Basis dnd
<--
Pseudopotential none
<--
Functional pwc
<--
Harris off
<--
Aux_density hexadecapole
<--
Integration_grid medium
<--
Occupation fermi
<--
Cutoff_Global 3.3000 angstrom
<--

<--
# Print options
<--
Print eigval_last_it
<--

<--
# Calculated properties
<--
______________________________________________________________________>8

Publications of specific relevance to this calculation:

Density functional:
local functional PWC: Perdew Wang: Phys. Rev. B 45, 13244 (1992)

Calculation is Spin_restricted

Warning: molecule has been put into center of geometry coordinate system
Translated by -14.27144429289168 0.33915709395096 0.13215961604672
Molecule has been rotated to standard orientation

Symmetry group of the molecule: c*v


Carbon nbas= 1, z= 6, nrfn= 7, rcut= 6.24, e_ref= -0.055391 Ha
rcore= 0.00 zval= 6.00 6.00
n=1 L=0 occ= 2.00 e= -9.911120Ha -269.6954eV
n=2 L=0 occ= 2.00 e= -0.477695Ha -12.9988eV
n=2 L=1 occ= 2.00 e= -0.172177Ha -4.6852eV
n=2 L=0 occ= 0.00 e= -1.475201Ha -40.1423eV
n=2 L=1 occ= 0.00 e= -1.169933Ha -31.8355eV
n=3 L=2 occ= 0.00 e= -2.722144Ha -74.0733eV
n=3 L=2 occ= 0.00 e= -1.385417Ha -37.6991eV eliminated
Oxygen nbas= 2, z= 8, nrfn= 7, rcut= 6.24, e_ref= -0.057481 Ha
rcore= 0.00 zval= 8.00 8.00
n=1 L=0 occ= 2.00 e= -18.745931Ha -510.1029eV
n=2 L=0 occ= 2.00 e= -0.862748Ha -23.4766eV
n=2 L=1 occ= 4.00 e= -0.329169Ha -8.9571eV
n=2 L=0 occ= 0.00 e= -2.129999Ha -57.9603eV
n=2 L=1 occ= 0.00 e= -1.593382Ha -43.3582eV
n=3 L=2 occ= 0.00 e= -2.722144Ha -74.0733eV
n=3 L=2 occ= 0.00 e= -1.385417Ha -37.6991eV eliminated

Point group symmetry c4v symmetry orbital prototypes generated (SYMDEC)

Symmetry orbitals c4v ! nsym ihmi icax nfmt ipr


n norb representation
1 12 a1.1
2 2 b1.1
3 2 b2.1
4 6 e.1
5 6 e.2
total number of valence orbitals: 28

molecule charge= 0.0 active electron number= 14.0


(without charge= 14.0)

extra disk use on option Direct_scf off 0 Mbytes

real array elements, matrices vectors etc: 0.8 MB


integer arrays : 0.0 MB
min recommended for all-incl workspace : 1.3 MB
Total memory allocated for arrays : 3.9 MB
Memory for temporary file storage on disk : 0.2 MB
Total memory allocated : 4.1 MB
Max memory requested : 2048.0 MB

Total Energy Binding E Cnvgnce Time Iter


Ef -112.362058Ha -0.3728760Ha 2.00E-01 0.0m 1
Ef -112.328430Ha -0.3392487Ha 1.14E-01 0.0m 2
Ef -112.323506Ha -0.3343244Ha 5.96E-02 0.0m 3
Ef -112.324709Ha -0.3355269Ha 7.23E-02 0.0m 4
Ef -112.321034Ha -0.3318522Ha 5.30E-03 0.0m 5
Ef -112.320979Ha -0.3317969Ha 2.39E-03 0.0m 6
Ef -112.320972Ha -0.3317906Ha 1.33E-03 0.0m 7
Ef -112.320971Ha -0.3317896Ha 4.73E-04 0.0m 8
Ef -112.320971Ha -0.3317896Ha 1.14E-04 0.0m 9
Ef -112.320971Ha -0.3317896Ha 6.35E-05 0.0m 10
Ef -112.320971Ha -0.3317897Ha 1.20E-05 0.0m 11
Ef -112.320971Ha -0.3317897Ha 8.91E-06 0.0m 12
Message: SCF converged

Energy of Highest Occupied Molecular Orbital: -0.34335Ha -9.343eV


Energy of Lowest Unoccupied Molecular Orbital: -0.17220Ha -4.686eV

HOMO is orbital number 7


LUMO is orbital number 8

state eigenvalue occupation


(au) (ev)

1 + 1 a1.1 -18.708302 -509.079 2.000


2 + 2 a1.1 -9.990553 -271.857 2.000
3 + 3 a1.1 -0.905112 -24.629 2.000
4 + 4 a1.1 -0.525674 -14.304 2.000
5 + 1 e.1 -0.344851 -9.384 2.000
6 + 1 e.2 -0.344851 -9.384 2.000
7 + 5 a1.1 -0.343355 -9.343 2.000
8 + 2 e.1 -0.172204 -4.686 0.000
9 + 2 e.2 -0.172204 -4.686 0.000
10 + 6 a1.1 0.050884 1.385 0.000
13 + 3 e.1 0.442740 12.048 0.000
14 + 3 e.2 0.442740 12.048 0.000
21 + 1 b2.1 1.279535 34.818 0.000
22 + 1 b1.1 1.279550 34.818 0.000

Orbital occupation is:


5 a1( 2)
0 b1( 2)
0 b2( 2)
1 e( 4)
Total number electrons: 14.0

Energy components:
Sum of atomic energies = -111.9891817Ha
Kinetic = -0.6693783Ha
Electrostatic = 0.1766551Ha
Exchange-correlation = 0.0480613Ha
Spin polarization = 0.1128721Ha
Ef -112.320971Ha -0.3317897Ha 6.58E-06 0.0m 13

df binding energy -0.3317897Ha -9.02846eV -208.205kcal/mol

+++ Entering Properties Section +++

Message: License checkin of MS_dmol successful

Message: DMol3 job finished successfully

time all done 0.03m 1.77s

DMol3.pl message: DMol3 job finished in 0 hr 0 min 11 sec.