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Software Introduction
Dalton |
Dalton is a general ab initio package designed for the determination of a large number of molecular properties based on an SCF, DFT, MP2, Coupled Cluster (CC), or Multireference SCF (MCSCF) methods. The strengths of the program lie mainly in the areas of magnetic and (frequency-dependent) electric properties, and for studies of molecular potential energy surfaces using both for static and dynamical investigations. Dalton is not a black-box program, and this is reflected in the range and selection of molecular properties that may be calculated and the flexibility and stability of the wavefunction implementations available. Dalton requires two input files for each calculation, a .dal dalton input file and a .mol molecule input file, where the .dal file contains the keywords to set up the calculation, and the .mol file contains the structure and basis set information. The .dal file is relatively easy to set up, and the .mol file in version 2.0 is now keyword driven and contains no fixed-format input lines unless the basis set is explicitly given in the input file (except for the ATOMBASIS option). The molecule input file is fully backward compatible with the old format. In the current version (Dalton 2.0), it is now possible to combine the dalton input file and the molecule input file into a single file. To combine the two sets of input data into a single file, the molecule input (.mol) should start on the first line and the dalton input (.dal) should be given at the end of the file separated from the molecule input by a blank line. Please refer to the User Manual for details and the Dalton man page on Columbus for the local implementation and access. The .dal file (referred to as the DALTON.INP file in the user manual) contains keywords telling the program what kind of atomic integrals are wanted. (HERMIT, in the **INTEGRALS input module), what kind of wavefunction is to be used (SIRIUS, in the **WAVE FUNCTIONS input module), what kind of molecular properties are to be evaluated (ABACUS, in the **PROPERTIES input module), and finally which response functions that are to be evaluated (RESPONSE, in the **RESPONSE input module). In the following examples, the capabilities of the program for calculating molecular properties are illustrated. |
Examples |
Example 1. Geometry optimisation of water and calculations of molecular properties Example 2. MCSCF optimisation of water Example 3. Vibrational circular dichroism calculation for oxirane (C2H4O) Example 4. Rotational transition state of acrolein - parallel execution Note: All explanations are given in red. |
| Example 1. Geometry optimisation of water and calculations of molecular properties In this example, a geometry optimisation is carried out on water at the SCF level with 6-311++G** basis set. The calculations of the quadrupole moment, magnetisability, nuclear shieldings and a rotational vibrational analysis are determined at the optimised geometry. |
Input |
geoopt_prop.dal
**DALTON INPUT Flags to call the module controlling the Dalton program. .OPTIMIZE Specifies type of calculation, in this case: optimisation. **WAVE FUNCTION Call the wavefuncion module program. .HF SCF calculation. **FINAL Old label, new label **PROPERTIES - to specify properties to be carried out on optimised geometry.+ .QUADRU Quadrupole moments. .VIBANA Vibrational analysis. .MAGNET Magnetizability. .SHIELD Nuclear shieldings. *END OF INPUT Terminate input. All .dal files must end with this line. +If properties are to be calculated at initial geometry, one can replace **FINAL with **START. Input file (gzipped) geoopt_prop.dal can be downloaded here. geoopt_prop.mol
BASIS Using standard basis set from Dalton basis set library for all atoms.
6-311++G** Requesting 6-311++G** basis set from the basis set library.
Geometry optimization, calculation of quadrupole moment, magnetizabilities Title lines.
and nuclear shieldings at the optimized geometry
2 Number of atom type, molecular charge (defaults to 0 if not specified).+
8. 1 Atomic charge. Number of atoms of this type.
O 0.0 -0.2249058930 0.0 Atom label, xyz coordinates in a.u.
1. 2
H 1.45235 0.899623 0.0
H -1.45235 0.899623 0.0
+No symmetry elements specified, using automatic symmetry generator.
Input file (gzipped) geoopt_prop.mol can be downloaded here. |
Output |
geoopt_prop.out
******************************************************************
*********** DALTON - An electronic structure program ***********
******************************************************************
This is output from DALTON (Release 1.2.1, November 2001)
Principal authors:
Trygve Helgaker, University of Oslo, Norway
Hans Joergen Jensen, SDU - Odense University, Denmark
Poul Joergensen, Aarhus University, Denmark
Jeppe Olsen, Aarhus University, Denmark
Kenneth Ruud, San Diego Superc. Center, USA
Hans Aagren, KTH Stockholm, Sweden
Contributors:
Alexander A. Auer, University of Mainz, Germany
Keld L. Bak, UNI-C, Denmark
Vebjoern Bakken, University of Oslo, Norway
Ove Christiansen, University of Lund, Sweden
Sonia Coriani, University of Trieste, Italy
Paal Dahle, University of Oslo, Norway
Erik K. Dalskov, UNI-C, Denmark
Thomas Enevoldsen, SDU - Odense University, Denmark
Berta Fernandez, U.of Santiago de Compostela,Spain
Christof Haettig, Forschungszentrum Karlsruhe,Germany
Kasper Hald, Aarhus University, Denmark
Asger Halkier, Aarhus University, Denmark
Hanne Heiberg, University of Oslo, Norway
Hinne Hettema, University of Auckland, NZ
Dan Jonsson, San Diego Superc. Center, USA
Sheela Kirpekar, SDU - Odense University, Denmark
Rika Kobayashi, Cambridge University, England
Henrik Koch, SDU - Odense University, Denmark
Kurt V.Mikkelsen, University of Copenhagen, Denmark
Patrick Norman, University of Linkoeping, Sweden
Thomas B. Pedersen, U.of Santiago de Compostela,Spain
Martin J. Packer, University of Sheffield, UK
Torgeir A. Ruden, University of Oslo, Norway
Alfredo Sanchez, University of Valencia, Spain
Trond Saue, University of Toulouse, France
Stephan P. A. Sauer, University of Copenhagen, Denmark
Bernd Schimmelpfennig, KTH Stockholm, Sweden
K. O. Sylvester-Hvid, University of Copenhagen, Denmark
Peter R.Taylor, San Diego Superc. Center, USA
Olav Vahtras, PDC, Stockholm, Sweden
------------------------------------------------------------------------
NOTE:
This is an experimental code for the evaluation of molecular
properties using (MC)SCF wave functions. The authors accept no
responsibility for the performance of the code or for the
correctness of the results.
The code (in whole or part) is provided under a license and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See licence agreement for further information.
If results obtained with this code are published, an
appropriate citation would be:
"Dalton, a molecular electronic structure program, Release 1.2
(2001), written by T. Helgaker, H. J. Aa. Jensen, P. Joergensen,
J. Olsen, K. Ruud, H. Aagren, A.A. Auer, K.L. Bak, V. Bakken,
O. Christiansen, S. Coriani, P. Dahle, E. K. Dalskov,
T. Enevoldsen, B. Fernandez, C. Haettig, K. Hald, A. Halkier,
H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi,
H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer,
T. B. Pedersen, T. A. Ruden, A. Sanchez, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. O. Sylvester-Hvid, P. R. Taylor,
and O. Vahtras"
Date and time (DEC) : Tue Jan 28 12:20:50 2003
Host name : columbus0.rl.ac.uk
<<<<<<<<<< OUTPUT FROM GENERAL INPUT PROCESSING >>>>>>>>>>
Default print level: 0
Chosen parameters for OPTIMI:
-----------------------------
Default 1st order method will be used: BFGS update.
Optimization will be performed in redundant internal coordinates.
Model Hessian will be used as initial Hessian.
The model Hessian parameters of Roland Lindh will be used.
Trust region method will be used to control step (default).
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>>>>>>>>>> 1st Order Geometry Optimization >>>>>>>>>>
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry threshold: 0.50E-05
Symmetry automatically determined.
Symmetry class found: C(2v)
The following elements were found: X Y
Starting in Integral Section -
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
*************************************************************************
****************** Output from READIN input processing ******************
*************************************************************************
Title Cards
-----------
Geometry optimization, calculation of quadrupole moment, magnetizabiliti
and nuclear shieldings at the optimized geometry
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry threshold: 0.50E-05
Symmetry class found: C(2v)
The following elements were found: X Y
Symmetry Operations
-------------------
Symmetry operations: 2
SYMGRP:Point group information
------------------------------
Full group is: C(2v)
Represented as: C2v
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E
C2z | C2z E
Oxz | Oxz Oyz E
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1
B1 | B1 A1
B2 | B2 A2 A1
A2 | A2 B2 B1 A1
Atoms and basis sets
--------------------
Number of atom types: 2
Total number of atoms: 3
Basis set used is "6-311++G**" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
O 1 8 35 22 [12s6p1d|5s4p1d]
H 2 1 9 7 [6s1p|4s1p]
----------------------------------------------------------------------
total: 3 10 53 36
----------------------------------------------------------------------
Spherical harmonic basis used.
Threshold for integrals: 1.00D-15
Cartesian Coordinates
---------------------
Total number of coordinates: 9
1 O x 0.0000000000
2 y 0.0000000000
3 z -0.7496859287
4 H 1 x 0.0000000000
5 y 1.4523500000
6 z 0.3748429643
7 H 2 x 0.0000000000
8 y -1.4523500000
9 z 0.3748429643
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 3 2 3 1
Symmetry 1
1 O z 3
2 H y [ 5 - 8 ]/2
3 H z [ 6 + 9 ]/2
Symmetry 2
4 O x 1
5 H x [ 4 + 7 ]/2
Symmetry 3
6 O y 2
7 H y [ 5 + 8 ]/2
8 H z [ 6 - 9 ]/2
Symmetry 4
9 H x [ 4 - 7 ]/2
Interatomic separations (in Angstroms):
---------------------------------------
O H 1 H 2
O 0.000000
H 1 0.972000 0.000000
H 2 0.972000 1.537101 0.000000
Bond distances (angstroms):
---------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H 1 O 0.972000
bond distance: H 2 O 0.972000
Bond angles (degrees):
----------------------
atom 1 atom 2 atom 3 angle
------ ------ ------ -----
bond angle: H 1 O H 2 104.500
Nuclear repulsion energy : 9.055004525638
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 17 6 11 2
Symmetry A1 ( 1)
1 O 1s 1
2 O 1s 2
3 O 1s 3
4 O 1s 4
5 O 1s 5
6 O 2pz 8
7 O 2pz 11
8 O 2pz 14
9 O 2pz 17
10 O 3d0 20
11 O 3d2+ 22
12 H 1s 23 + 24
13 H 1s 25 + 26
14 H 1s 27 + 28
15 H 1s 29 + 30
16 H 2py 33 - 34
17 H 2pz 35 + 36
Symmetry B1 ( 2)
18 O 2px 6
19 O 2px 9
20 O 2px 12
21 O 2px 15
22 O 3d1+ 21
23 H 2px 31 + 32
Symmetry B2 ( 3)
24 O 2py 7
25 O 2py 10
26 O 2py 13
27 O 2py 16
28 O 3d1- 19
29 H 1s 23 - 24
30 H 1s 25 - 26
31 H 1s 27 - 28
32 H 1s 29 - 30
33 H 2py 33 + 34
34 H 2pz 35 - 36
Symmetry A2 ( 4)
35 O 3d2- 18
36 H 2px 31 - 32
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
************************************************************************
************************** Output from HERINT **************************
************************************************************************
>>> Time used in ONEDRV is 0.00 seconds
>>> Time used in OVERLA is 0.00 seconds
Number of two-electron integrals written: 57092 ( 25.7% )
Megabytes written: 0.660
>>> Time used in TWOINT is 0.07 seconds
>>> Time used in FRMSUP is 0.05 seconds
>>>> Total CPU time used in HERMIT: 0.15 seconds
>>>> Total wall time used in HERMIT: 0.21 seconds
- End of Integral Section
Starting Wave Function Section -
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (DEC) : Tue Jan 28 12:20:50 2003
Host name : columbus0.rl.ac.uk
Title lines from integral program:
Geometry optimization, calculation of quadrupole moment, magnetizabiliti
and nuclear shieldings at the optimized geometry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
SCF calculation as requested.
Restricted, closed shell Hartree-Fock calculation.
Initial molecular orbitals are obtained according to
".MOSTART HUCKEL" input option.
Wave function specification
============================
Number of closed shell electrons 10
Number of electrons in active shells 0
Number of active orbitals 0
Total number of orbitals 36
Spin multiplicity 1
Total number of symmetries 4
Reference state symmetry 1
Orbital specifications
======================
Abelian symmetry species 1 2 3 4
-- -- -- --
Total number of orbitals 17 6 11 2
Number of basis functions 17 6 11 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from Huckel guess.
-- Initial occupation of symmetries is : --
Occupied HF orbitals 3 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 30
Maximum number of QC-HF iterations 15
Threshold for HF convergence 1.00D-06
Start (1st cycle) of optimisation of energy.
>>>>> DIIS optimization of Hartree-Fock <<<<<
C1-DIIS algorithm; max error vectors = 10
Automatic occupation of symmetries with 10 electrons.
Iter Total energy Error norm Delta(E) HF occupation
-----------------------------------------------------------------------------
1 -75.692895860280 3.86D+00 -7.57D+01 3 1 1 0
2 -76.032442809670 5.22D-01 -3.40D-01 3 1 1 0
3 -76.048536785869 2.31D-01 -1.61D-02 3 1 1 0
4 -76.050965551171 7.68D-02 -2.43D-03 3 1 1 0
5 -76.051432984875 1.49D-02 -4.67D-04 3 1 1 0
6 -76.051457481299 3.40D-03 -2.45D-05 3 1 1 0
7 -76.051459480014 4.80D-04 -2.00D-06 3 1 1 0
8 -76.051459518235 7.75D-05 -3.82D-08 3 1 1 0
9 -76.051459519144 1.74D-05 -9.09D-10 3 1 1 0
10 -76.051459519203 2.92D-06 -5.90D-11 3 1 1 0
11 -76.051459519204 2.95D-07 -1.08D-12 3 1 1 0
DIIS converged in 11 iterations !
*** RHF orbital energy analysis ***
Only the five lowest virtual orbital energies printed in each symmetry.
Number of electrons : 10
Orbital occupations : 3 1 1 0
Hartree-Fock orbital energies, symmetry 1
-20.56922304 -1.34803998 -0.58147074 0.04268014 0.24249824
0.24495331 0.32485718 0.72670583
Hartree-Fock orbital energies, symmetry 2
-0.50896839 0.24568367 1.24411987 1.71081714 3.47137663
5.48825127
Hartree-Fock orbital energies, symmetry 3
-0.71259736 0.07205207 0.25777262 0.31867239 0.67492525
1.24798552
Hartree-Fock orbital energies, symmetry 4
1.50204476 3.52160298
E(LUMO) : 0.04268014 au (symmetry 1)
- E(HOMO) : -0.50896839 au (symmetry 2)
------------------------------------------
gap : 0.55164853 au
>>> FINAL RESULTS FROM SIRIUS <<<
Spin multiplicity: 1
Spatial symmetry: 1
Final HF energy: -76.051459519204
Nuclear repulsion: 9.055004525638
Electronic energy: -85.106464044842
Final gradient norm: 0.000000294912
Date and time (DEC) : Tue Jan 28 12:20:50 2003
Host name : columbus0.rl.ac.uk
Molecular orbitals for symmetry species 1
Orbital 1 2 3
1 O 1s 0.5515 -0.1140 0.0375
2 O 1s 0.4717 -0.1904 0.0639
3 O 1s 0.0055 0.5435 -0.1978
4 O 1s -0.0008 0.3877 -0.3034
5 O 1s 0.0009 -0.0158 -0.0142
6 O 2pz 0.0018 0.0352 0.2521
7 O 2pz -0.0007 0.0605 0.3840
8 O 2pz 0.0002 0.0192 0.2997
9 O 2pz 0.0001 -0.0001 0.0602
10 O 3d0 0.0000 0.0027 0.0163
11 O 3d2+ 0.0001 -0.0075 -0.0048
12 H 1s 0.0002 0.0905 0.0881
13 H 1s 0.0002 0.0812 0.1527
14 H 1s -0.0003 -0.0043 0.0193
15 H 1s -0.0001 0.0077 0.0005
16 H 2py -0.0001 -0.0234 -0.0312
17 H 2pz -0.0001 -0.0145 0.0085
Molecular orbitals for symmetry species 2
Orbital 1
1 O 2px 0.2879
2 O 2px 0.4452
3 O 2px 0.4127
4 O 2px 0.0826
5 O 3d1+ 0.0163
6 H 2px 0.0319
Molecular orbitals for symmetry species 3
Orbital 1
1 O 2py 0.2273
2 O 2py 0.3500
3 O 2py 0.2150
4 O 2py 0.0145
5 O 3d1- 0.0279
6 H 1s 0.1461
7 H 1s 0.2175
8 H 1s 0.0316
9 H 1s 0.0123
10 H 2py -0.0199
11 H 2pz -0.0269
>>>> Total CPU time used in SIRIUS : 0.13 seconds
>>>> Total wall time used in SIRIUS : 0.21 seconds
Date and time (DEC) : Tue Jan 28 12:20:50 2003
Host name : columbus0.rl.ac.uk
- End of Wave Function Section
Starting Static Property Section -
Date and time (DEC) : Tue Jan 28 12:20:50 2003
Host name : columbus0.rl.ac.uk
***************************************************************************
************************ FINAL RESULTS FROM ABACUS ************************
***************************************************************************
Date and time (DEC) : Tue Jan 28 12:20:50 2003
Host name : columbus0.rl.ac.uk
Molecular geometry (au)
-----------------------
O 0.0000000000 0.0000000000 -0.7496859287
H 1 0.0000000000 1.4523500000 0.3748429643
H 2 0.0000000000 -1.4523500000 0.3748429643
Molecular wave function and energy
----------------------------------
Spin multiplicity 1 State number 1 Total charge 0
Total energy -76.0514595192 au (Hartrees)
-2069.46542311 eV
-199673.0786 kJ/mol
Relativistic corrections
------------------------
Darwin correction: 0.1974514528 au
Mass-velocity correction: -0.2489637988 au
Total relativistic correction: -0.0515123460 au (0.0677%)
Non-relativistic + relativistic energy: -76.1029718652 au
Molecular gradient (au)
-----------------------
O z -0.0410248881
H y 0.0495113358
H z 0.0410248881
O 0.0000000000 0.0000000000 -0.0410248881
H 1 0.0000000000 0.0247556679 0.0205124441
H 2 0.0000000000 -0.0247556679 0.0205124441
Dipole moment
-------------
0.887038 au 2.254646 Debye
Dipole moment components
------------------------
au Debye
z 0.88703794 2.25464642
1 a.u. = 2.54177 Debye
Interatomic separations (in Angstroms):
---------------------------------------
O H 1 H 2
O 0.000000
H 1 0.972000 0.000000
H 2 0.972000 1.537101 0.000000
Bond distances (angstroms):
---------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H 1 O 0.972000
bond distance: H 2 O 0.972000
Bond angles (degrees):
----------------------
atom 1 atom 2 atom 3 angle
------ ------ ------ -----
bond angle: H 1 O H 2 104.500
CPU time statistics for ABACUS
------------------------------
>>>> Total CPU time used in ABACUS: 0.14 seconds
>>>> Total wall time used in ABACUS: 0.16 seconds
- End of Static Property Section
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
::::::::::::::: Optimization Control Center :::::::::::::::
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
Next geometry (au)
------------------
O 0.0000000000 0.0000000000 -0.7276169027
H 1 0.0000000000 1.4179897175 0.3638084514
H 2 0.0000000000 -1.4179897175 0.3638084514
Optimization information
------------------------
Iteration number : 0
End of optimization : F
Energy at this geometry is : -76.051460
Norm of gradient : 0.061239
Norm of step : 0.067318
Updated trust radius : 0.500000
Total Hessian index : 0
Starting in Integral Section -
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
>>> Time used in ONEDRV is 0.00 seconds
Number of two-electron integrals written: 57092 ( 25.7% )
Megabytes written: 0.660
>>> Time used in TWOINT is 0.07 seconds
>>> Time used in FRMSUP is 0.04 seconds
>>>> Total CPU time used in HERMIT: 0.13 seconds
>>>> Total wall time used in HERMIT: 0.16 seconds
- End of Integral Section
Starting Wave Function Section -
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (DEC) : Tue Jan 28 12:20:51 2003
Host name : columbus0.rl.ac.uk
Title lines from integral program:
Geometry optimization, calculation of quadrupole moment, magnetizabiliti
and nuclear shieldings at the optimized geometry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
Restricted, closed shell Hartree-Fock calculation.
Initial molecular orbitals are obtained according to
".MOSTART NEWORB" input option.
Wave function specification
============================
Number of closed shell electrons 10
Number of electrons in active shells 0
Number of active orbitals 0
Total number of orbitals 36
Spin multiplicity 1
Total number of symmetries 4
Reference state symmetry 1
Orbital specifications
======================
Abelian symmetry species 1 2 3 4
-- -- -- --
Occupied HF orbitals 3 1 1 0
Secondary orbitals 14 5 10 2
Total number of orbitals 17 6 11 2
Number of basis functions 17 6 11 2
Optimization information
========================
Number of configurations 1
Number of orbital rotations 57
---------------------------------------
Total number of variables 58
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 30
Maximum number of QC-HF iterations 15
Threshold for HF convergence 1.00D-06
>>>>> DIIS optimization of Hartree-Fock <<<<<
C1-DIIS algorithm; max error vectors = 10
Iter Total energy Error norm Delta(E)
----------------------------------------------------
1 -76.052907387946 9.31006D-02 -7.61D+01
2 -76.053277552685 2.75203D-02 -3.70D-04
3 -76.053307894671 1.24559D-02 -3.03D-05
4 -76.053315847494 2.14056D-03 -7.95D-06
5 -76.053316507997 5.69588D-04 -6.61D-07
6 -76.053316573566 1.06106D-04 -6.56D-08
7 -76.053316575532 1.73499D-05 -1.97D-09
8 -76.053316575579 2.57318D-06 -4.73D-11
9 -76.053316575580 2.65350D-07 -1.07D-12
DIIS converged in 9 iterations !
*** RHF orbital energy analysis ***
Only the five lowest virtual orbital energies printed in each symmetry.
Number of electrons : 10
Orbital occupations : 3 1 1 0
Hartree-Fock orbital energies, symmetry 1
-20.56460197 -1.36072988 -0.58554112 0.04341185 0.24107584
0.25149691 0.32292243 0.74439212
Hartree-Fock orbital energies, symmetry 2
-0.51087521 0.24533783 1.24392508 1.71865651 3.49273086
5.49096984
Hartree-Fock orbital energies, symmetry 3
-0.72691479 0.07235323 0.26187899 0.31901362 0.69050126
1.24570695
Hartree-Fock orbital energies, symmetry 4
1.50687966 3.54830186
E(LUMO) : 0.04341185 au (symmetry 1)
- E(HOMO) : -0.51087521 au (symmetry 2)
------------------------------------------
gap : 0.55428707 au
>>> FINAL RESULTS FROM SIRIUS <<<
Spin multiplicity: 1
Spatial symmetry: 1
Final HF energy: -76.053316575580
Nuclear repulsion: 9.294223842707
Electronic energy: -85.347540418287
Final gradient norm: 0.000000265350
Date and time (DEC) : Tue Jan 28 12:20:51 2003
Host name : columbus0.rl.ac.uk
Molecular orbitals for symmetry species 1
Orbital 1 2 3
1 O 1s 0.5515 -0.1136 0.0379
2 O 1s 0.4717 -0.1898 0.0646
3 O 1s 0.0056 0.5400 -0.1999
4 O 1s -0.0009 0.3788 -0.3130
5 O 1s 0.0009 -0.0135 -0.0096
6 O 2pz 0.0018 0.0378 0.2535
7 O 2pz -0.0007 0.0637 0.3855
8 O 2pz 0.0002 0.0191 0.2978
9 O 2pz 0.0001 0.0007 0.0610
10 O 3d0 0.0000 0.0028 0.0165
11 O 3d2+ 0.0001 -0.0080 -0.0048
12 H 1s 0.0002 0.0950 0.0879
13 H 1s 0.0002 0.0824 0.1512
14 H 1s -0.0003 -0.0060 0.0139
15 H 1s -0.0001 0.0076 0.0002
16 H 2py -0.0001 -0.0237 -0.0313
17 H 2pz 0.0000 -0.0144 0.0098
Molecular orbitals for symmetry species 2
Orbital 1
1 O 2px 0.2874
2 O 2px 0.4448
3 O 2px 0.4114
4 O 2px 0.0823
5 O 3d1+ 0.0165
6 H 2px 0.0331
Molecular orbitals for symmetry species 3
Orbital 1
1 O 2py 0.2291
2 O 2py 0.3518
3 O 2py 0.2103
4 O 2py 0.0139
5 O 3d1- 0.0288
6 H 1s 0.1493
7 H 1s 0.2163
8 H 1s 0.0276
9 H 1s 0.0127
10 H 2py -0.0192
11 H 2pz -0.0265
>>>> Total CPU time used in SIRIUS : 0.06 seconds
>>>> Total wall time used in SIRIUS : 0.11 seconds
Date and time (DEC) : Tue Jan 28 12:20:51 2003
Host name : columbus0.rl.ac.uk
- End of Wave Function Section
Trust radius increased due to good ratio.
Updated trust radius 0.50000
Starting Static Property Section -
Date and time (DEC) : Tue Jan 28 12:20:51 2003
Host name : columbus0.rl.ac.uk
Date and time (DEC) : Tue Jan 28 12:20:51 2003
Host name : columbus0.rl.ac.uk
CPU time statistics for ABACUS
------------------------------
>>>> Total CPU time used in ABACUS: 0.13 seconds
>>>> Total wall time used in ABACUS: 0.14 seconds
- End of Static Property Section
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
::::::::::::::: Optimization Control Center :::::::::::::::
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
Next geometry (au)
------------------
O 0.0000000000 0.0000000000 -0.7168223690
H 1 0.0000000000 1.4158633989 0.3584111845
H 2 0.0000000000 -1.4158633989 0.3584111845
Optimization information
------------------------
Iteration number : 1
End of optimization : F
Energy at this geometry is : -76.053317
Energy change from last geom. : -0.001857
Norm of gradient : 0.013637
Norm of step : 0.020831
Updated trust radius : 0.500000
Total Hessian index : 0
Starting in Integral Section -
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
>>> Time used in ONEDRV is 0.00 seconds
Number of two-electron integrals written: 57092 ( 25.7% )
Megabytes written: 0.660
>>> Time used in TWOINT is 0.06 seconds
>>> Time used in FRMSUP is 0.04 seconds
>>>> Total CPU time used in HERMIT: 0.13 seconds
>>>> Total wall time used in HERMIT: 0.15 seconds
- End of Integral Section
Starting Wave Function Section -
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (DEC) : Tue Jan 28 12:20:51 2003
Host name : columbus0.rl.ac.uk
Title lines from integral program:
Geometry optimization, calculation of quadrupole moment, magnetizabiliti
and nuclear shieldings at the optimized geometry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
Restricted, closed shell Hartree-Fock calculation.
Initial molecular orbitals are obtained according to
".MOSTART NEWORB" input option.
Wave function specification
============================
Number of closed shell electrons 10
Number of electrons in active shells 0
Number of active orbitals 0
Total number of orbitals 36
Spin multiplicity 1
Total number of symmetries 4
Reference state symmetry 1
Orbital specifications
======================
Abelian symmetry species 1 2 3 4
-- -- -- --
Occupied HF orbitals 3 1 1 0
Secondary orbitals 14 5 10 2
Total number of orbitals 17 6 11 2
Number of basis functions 17 6 11 2
Optimization information
========================
Number of configurations 1
Number of orbital rotations 57
---------------------------------------
Total number of variables 58
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 30
Maximum number of QC-HF iterations 15
Threshold for HF convergence 1.00D-06
>>>>> DIIS optimization of Hartree-Fock <<<<<
C1-DIIS algorithm; max error vectors = 10
Iter Total energy Error norm Delta(E)
----------------------------------------------------
1 -76.053376631312 2.58033D-02 -7.61D+01
2 -76.053408400592 7.52789D-03 -3.18D-05
3 -76.053411049096 3.56544D-03 -2.65D-06
4 -76.053411726436 6.28881D-04 -6.77D-07
5 -76.053411783938 1.53851D-04 -5.75D-08
6 -76.053411788570 3.11451D-05 -4.63D-09
7 -76.053411788743 5.37887D-06 -1.74D-10
8 -76.053411788748 8.60996D-07 -4.73D-12
DIIS converged in 8 iterations !
*** RHF orbital energy analysis ***
Only the five lowest virtual orbital energies printed in each symmetry.
Number of electrons : 10
Orbital occupations : 3 1 1 0
Hartree-Fock orbital energies, symmetry 1
-20.56317177 -1.36343480 -0.58520429 0.04365988 0.24067276
0.25289073 0.32220074 0.74685618
Hartree-Fock orbital energies, symmetry 2
-0.51117303 0.24527709 1.24392054 1.72450068 3.49443333
5.49189978
Hartree-Fock orbital energies, symmetry 3
-0.73181322 0.07237305 0.26306165 0.31894594 0.69582671
1.24441052
Hartree-Fock orbital energies, symmetry 4
1.50589760 3.55744259
E(LUMO) : 0.04365988 au (symmetry 1)
- E(HOMO) : -0.51117303 au (symmetry 2)
------------------------------------------
gap : 0.55483291 au
>>> FINAL RESULTS FROM SIRIUS <<<
Spin multiplicity: 1
Spatial symmetry: 1
Final HF energy: -76.053411788748
Nuclear repulsion: 9.352710690019
Electronic energy: -85.406122478767
Final gradient norm: 0.000000860996
Date and time (DEC) : Tue Jan 28 12:20:51 2003
Host name : columbus0.rl.ac.uk
Molecular orbitals for symmetry species 1
Orbital 1 2 3
1 O 1s 0.5514 -0.1136 0.0377
2 O 1s 0.4717 -0.1898 0.0644
3 O 1s 0.0056 0.5393 -0.1993
4 O 1s -0.0009 0.3770 -0.3128
5 O 1s 0.0009 -0.0128 -0.0078
6 O 2pz 0.0018 0.0382 0.2542
7 O 2pz -0.0007 0.0641 0.3865
8 O 2pz 0.0002 0.0191 0.2993
9 O 2pz 0.0001 0.0009 0.0617
10 O 3d0 0.0000 0.0027 0.0164
11 O 3d2+ 0.0001 -0.0082 -0.0049
12 H 1s 0.0002 0.0960 0.0874
13 H 1s 0.0002 0.0825 0.1493
14 H 1s -0.0003 -0.0064 0.0125
15 H 1s -0.0001 0.0076 0.0001
16 H 2py -0.0001 -0.0238 -0.0311
17 H 2pz 0.0000 -0.0142 0.0103
Molecular orbitals for symmetry species 2
Orbital 1
1 O 2px 0.2872
2 O 2px 0.4446
3 O 2px 0.4112
4 O 2px 0.0823
5 O 3d1+ 0.0165
6 H 2px 0.0334
Molecular orbitals for symmetry species 3
Orbital 1
1 O 2py 0.2294
2 O 2py 0.3520
3 O 2py 0.2084
4 O 2py 0.0137
5 O 3d1- 0.0290
6 H 1s 0.1503
7 H 1s 0.2159
8 H 1s 0.0264
9 H 1s 0.0127
10 H 2py -0.0192
11 H 2pz -0.0262
>>>> Total CPU time used in SIRIUS : 0.06 seconds
>>>> Total wall time used in SIRIUS : 0.11 seconds
Date and time (DEC) : Tue Jan 28 12:20:51 2003
Host name : columbus0.rl.ac.uk
- End of Wave Function Section
Trust radius squarely increased due to very good ratio.
Updated trust radius 0.50000
Starting Static Property Section -
Date and time (DEC) : Tue Jan 28 12:20:51 2003
Host name : columbus0.rl.ac.uk
Date and time (DEC) : Tue Jan 28 12:20:51 2003
Host name : columbus0.rl.ac.uk
CPU time statistics for ABACUS
------------------------------
>>>> Total CPU time used in ABACUS: 0.14 seconds
>>>> Total wall time used in ABACUS: 0.14 seconds
- End of Static Property Section
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
::::::::::::::: Optimization Control Center :::::::::::::::
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
Next geometry (au)
------------------
O 0.0000000000 0.0000000000 -0.7137727900
H 1 0.0000000000 1.4196980853 0.3568863950
H 2 0.0000000000 -1.4196980853 0.3568863950
Optimization information
------------------------
Iteration number : 2
End of optimization : F
Energy at this geometry is : -76.053412
Energy change from last geom. : -0.000095
Norm of gradient : 0.002095
Norm of step : 0.006719
Updated trust radius : 0.500000
Total Hessian index : 0
Starting in Integral Section -
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
>>> Time used in ONEDRV is 0.00 seconds
Number of two-electron integrals written: 57092 ( 25.7% )
Megabytes written: 0.660
>>> Time used in TWOINT is 0.06 seconds
>>> Time used in FRMSUP is 0.04 seconds
>>>> Total CPU time used in HERMIT: 0.13 seconds
>>>> Total wall time used in HERMIT: 0.15 seconds
- End of Integral Section
Starting Wave Function Section -
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (DEC) : Tue Jan 28 12:20:52 2003
Host name : columbus0.rl.ac.uk
Title lines from integral program:
Geometry optimization, calculation of quadrupole moment, magnetizabiliti
and nuclear shieldings at the optimized geometry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
Restricted, closed shell Hartree-Fock calculation.
Initial molecular orbitals are obtained according to
".MOSTART NEWORB" input option.
Wave function specification
============================
Number of closed shell electrons 10
Number of electrons in active shells 0
Number of active orbitals 0
Total number of orbitals 36
Spin multiplicity 1
Total number of symmetries 4
Reference state symmetry 1
Orbital specifications
======================
Abelian symmetry species 1 2 3 4
-- -- -- --
Occupied HF orbitals 3 1 1 0
Secondary orbitals 14 5 10 2
Total number of orbitals 17 6 11 2
Number of basis functions 17 6 11 2
Optimization information
========================
Number of configurations 1
Number of orbital rotations 57
---------------------------------------
Total number of variables 58
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 30
Maximum number of QC-HF iterations 15
Threshold for HF convergence 1.00D-06
>>>>> DIIS optimization of Hartree-Fock <<<<<
C1-DIIS algorithm; max error vectors = 10
Iter Total energy Error norm Delta(E)
----------------------------------------------------
1 -76.053419209195 5.92757D-03 -7.61D+01
2 -76.053421333345 1.12793D-03 -2.12D-06
3 -76.053421459898 2.09016D-04 -1.27D-07
4 -76.053421464292 9.37494D-05 -4.39D-09
5 -76.053421464852 1.70895D-05 -5.60D-10
6 -76.053421464890 3.90107D-06 -3.82D-11
7 -76.053421464893 7.87776D-07 -2.81D-12
DIIS converged in 7 iterations !
*** RHF orbital energy analysis ***
Only the five lowest virtual orbital energies printed in each symmetry.
Number of electrons : 10
Orbital occupations : 3 1 1 0
Hartree-Fock orbital energies, symmetry 1
-20.56303500 -1.36306289 -0.58441094 0.04370076 0.24065797
0.25272454 0.32207596 0.74560012
Hartree-Fock orbital energies, symmetry 2
-0.51104758 0.24529548 1.24397780 1.72664684 3.49219343
5.49198408
Hartree-Fock orbital energies, symmetry 3
-0.73249306 0.07234269 0.26318015 0.31884784 0.69658171
1.24397869
Hartree-Fock orbital energies, symmetry 4
1.50456886 3.55871856
E(LUMO) : 0.04370076 au (symmetry 1)
- E(HOMO) : -0.51104758 au (symmetry 2)
------------------------------------------
gap : 0.55474834 au
>>> FINAL RESULTS FROM SIRIUS <<<
Spin multiplicity: 1
Spatial symmetry: 1
Final HF energy: -76.053421464893
Nuclear repulsion: 9.350251893783
Electronic energy: -85.403673358676
Final gradient norm: 0.000000787776
Date and time (DEC) : Tue Jan 28 12:20:52 2003
Host name : columbus0.rl.ac.uk
Molecular orbitals for symmetry species 1
Orbital 1 2 3
1 O 1s 0.5514 -0.1136 0.0376
2 O 1s 0.4717 -0.1898 0.0642
3 O 1s 0.0056 0.5394 -0.1986
4 O 1s -0.0009 0.3773 -0.3113
5 O 1s 0.0009 -0.0127 -0.0075
6 O 2pz 0.0018 0.0380 0.2544
7 O 2pz -0.0007 0.0638 0.3869
8 O 2pz 0.0002 0.0191 0.3005
9 O 2pz 0.0001 0.0010 0.0619
10 O 3d0 0.0000 0.0026 0.0164
11 O 3d2+ 0.0001 -0.0083 -0.0049
12 H 1s 0.0002 0.0959 0.0872
13 H 1s 0.0002 0.0825 0.1485
14 H 1s -0.0003 -0.0065 0.0124
15 H 1s -0.0001 0.0076 0.0000
16 H 2py -0.0001 -0.0239 -0.0309
17 H 2pz 0.0000 -0.0141 0.0105
Molecular orbitals for symmetry species 2
Orbital 1
1 O 2px 0.2872
2 O 2px 0.4446
3 O 2px 0.4112
4 O 2px 0.0823
5 O 3d1+ 0.0165
6 H 2px 0.0334
Molecular orbitals for symmetry species 3
Orbital 1
1 O 2py 0.2293
2 O 2py 0.3519
3 O 2py 0.2080
4 O 2py 0.0137
5 O 3d1- 0.0289
6 H 1s 0.1504
7 H 1s 0.2158
8 H 1s 0.0262
9 H 1s 0.0127
10 H 2py -0.0194
11 H 2pz -0.0261
>>>> Total CPU time used in SIRIUS : 0.05 seconds
>>>> Total wall time used in SIRIUS : 0.11 seconds
Date and time (DEC) : Tue Jan 28 12:20:52 2003
Host name : columbus0.rl.ac.uk
- End of Wave Function Section
Trust radius increased due to good ratio.
Updated trust radius 0.50000
Starting Static Property Section -
Date and time (DEC) : Tue Jan 28 12:20:52 2003
Host name : columbus0.rl.ac.uk
Date and time (DEC) : Tue Jan 28 12:20:52 2003
Host name : columbus0.rl.ac.uk
CPU time statistics for ABACUS
------------------------------
>>>> Total CPU time used in ABACUS: 0.14 seconds
>>>> Total wall time used in ABACUS: 0.14 seconds
- End of Static Property Section
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
::::::::::::::: Optimization Control Center :::::::::::::::
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
Next geometry (au)
------------------
O 0.0000000000 0.0000000000 -0.7118082068
H 1 0.0000000000 1.4225532073 0.3559041034
H 2 0.0000000000 -1.4225532073 0.3559041034
Optimization information
------------------------
Iteration number : 3
End of optimization : F
Energy at this geometry is : -76.053421
Energy change from last geom. : -0.000010
Norm of gradient : 0.000921
Norm of step : 0.004635
Updated trust radius : 0.500000
Total Hessian index : 0
Starting in Integral Section -
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
>>> Time used in ONEDRV is 0.00 seconds
Number of two-electron integrals written: 57092 ( 25.7% )
Megabytes written: 0.660
>>> Time used in TWOINT is 0.06 seconds
>>> Time used in FRMSUP is 0.04 seconds
>>>> Total CPU time used in HERMIT: 0.13 seconds
>>>> Total wall time used in HERMIT: 0.23 seconds
- End of Integral Section
Starting Wave Function Section -
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (DEC) : Tue Jan 28 12:20:52 2003
Host name : columbus0.rl.ac.uk
Title lines from integral program:
Geometry optimization, calculation of quadrupole moment, magnetizabiliti
and nuclear shieldings at the optimized geometry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
Restricted, closed shell Hartree-Fock calculation.
Initial molecular orbitals are obtained according to
".MOSTART NEWORB" input option.
Wave function specification
============================
Number of closed shell electrons 10
Number of electrons in active shells 0
Number of active orbitals 0
Total number of orbitals 36
Spin multiplicity 1
Total number of symmetries 4
Reference state symmetry 1
Orbital specifications
======================
Abelian symmetry species 1 2 3 4
-- -- -- --
Occupied HF orbitals 3 1 1 0
Secondary orbitals 14 5 10 2
Total number of orbitals 17 6 11 2
Number of basis functions 17 6 11 2
Optimization information
========================
Number of configurations 1
Number of orbital rotations 57
---------------------------------------
Total number of variables 58
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 30
Maximum number of QC-HF iterations 15
Threshold for HF convergence 1.00D-06
>>>>> DIIS optimization of Hartree-Fock <<<<<
C1-DIIS algorithm; max error vectors = 10
Iter Total energy Error norm Delta(E)
----------------------------------------------------
1 -76.053422482294 4.15404D-03 -7.61D+01
2 -76.053423493208 7.87572D-04 -1.01D-06
3 -76.053423549319 2.44761D-04 -5.61D-08
4 -76.053423552562 7.45343D-05 -3.24D-09
5 -76.053423553054 1.06660D-05 -4.92D-10
6 -76.053423553070 2.66771D-06 -1.55D-11
7 -76.053423553071 4.72374D-07 -1.28D-12
DIIS converged in 7 iterations !
*** RHF orbital energy analysis ***
Only the five lowest virtual orbital energies printed in each symmetry.
Number of electrons : 10
Orbital occupations : 3 1 1 0
Hartree-Fock orbital energies, symmetry 1
-20.56297058 -1.36272263 -0.58383974 0.04372428 0.24065564
0.25256711 0.32200332 0.74461372
Hartree-Fock orbital energies, symmetry 2
-0.51094773 0.24531060 1.24402039 1.72805748 3.49050968
5.49202212
Hartree-Fock orbital energies, symmetry 3
-0.73286274 0.07232002 0.26323819 0.31877780 0.69700277
1.24369487
Hartree-Fock orbital energies, symmetry 4
1.50362898 3.55941862
E(LUMO) : 0.04372428 au (symmetry 1)
- E(HOMO) : -0.51094773 au (symmetry 2)
------------------------------------------
gap : 0.55467201 au
>>> FINAL RESULTS FROM SIRIUS <<<
Spin multiplicity: 1
Spatial symmetry: 1
Final HF energy: -76.053423553071
Nuclear repulsion: 9.346965757219
Electronic energy: -85.400389310290
Final gradient norm: 0.000000472374
Date and time (DEC) : Tue Jan 28 12:20:52 2003
Host name : columbus0.rl.ac.uk
Molecular orbitals for symmetry species 1
Orbital 1 2 3
1 O 1s 0.5514 -0.1137 0.0375
2 O 1s 0.4717 -0.1898 0.0640
3 O 1s 0.0056 0.5395 -0.1981
4 O 1s -0.0009 0.3775 -0.3102
5 O 1s 0.0009 -0.0127 -0.0073
6 O 2pz 0.0018 0.0379 0.2545
7 O 2pz -0.0007 0.0636 0.3872
8 O 2pz 0.0002 0.0190 0.3013
9 O 2pz 0.0001 0.0010 0.0621
10 O 3d0 0.0000 0.0025 0.0164
11 O 3d2+ 0.0001 -0.0083 -0.0049
12 H 1s 0.0002 0.0958 0.0871
13 H 1s 0.0002 0.0824 0.1480
14 H 1s -0.0002 -0.0065 0.0125
15 H 1s -0.0001 0.0076 0.0000
16 H 2py -0.0001 -0.0239 -0.0308
17 H 2pz 0.0000 -0.0141 0.0106
Molecular orbitals for symmetry species 2
Orbital 1
1 O 2px 0.2872
2 O 2px 0.4446
3 O 2px 0.4113
4 O 2px 0.0824
5 O 3d1+ 0.0165
6 H 2px 0.0333
Molecular orbitals for symmetry species 3
Orbital 1
1 O 2py 0.2292
2 O 2py 0.3518
3 O 2py 0.2078
4 O 2py 0.0137
5 O 3d1- 0.0288
6 H 1s 0.1504
7 H 1s 0.2158
8 H 1s 0.0261
9 H 1s 0.0127
10 H 2py -0.0195
11 H 2pz -0.0260
>>>> Total CPU time used in SIRIUS : 0.06 seconds
>>>> Total wall time used in SIRIUS : 0.11 seconds
Date and time (DEC) : Tue Jan 28 12:20:52 2003
Host name : columbus0.rl.ac.uk
- End of Wave Function Section
Trust radius squarely increased due to very good ratio.
Updated trust radius 0.50000
Starting Static Property Section -
Date and time (DEC) : Tue Jan 28 12:20:52 2003
Host name : columbus0.rl.ac.uk
Date and time (DEC) : Tue Jan 28 12:20:52 2003
Host name : columbus0.rl.ac.uk
CPU time statistics for ABACUS
------------------------------
REST 00:00:01 904 %
>>>> Total CPU time used in ABACUS: 0.14 seconds
>>>> Total wall time used in ABACUS: 0.14 seconds
- End of Static Property Section
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
::::::::::::::: Optimization Control Center :::::::::::::::
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
Next geometry (au)
------------------
O 0.0000000000 0.0000000000 -0.7117935757
H 1 0.0000000000 1.4225690371 0.3558967879
H 2 0.0000000000 -1.4225690371 0.3558967879
Optimization information
------------------------
Iteration number : 4
End of optimization : F
Energy at this geometry is : -76.053424
Energy change from last geom. : -0.000002
Norm of gradient : 0.000006
Norm of step : 0.000030
Updated trust radius : 0.500000
Total Hessian index : 0
Starting in Integral Section -
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
>>> Time used in ONEDRV is 0.00 seconds
Number of two-electron integrals written: 57092 ( 25.7% )
Megabytes written: 0.660
>>> Time used in TWOINT is 0.06 seconds
>>> Time used in FRMSUP is 0.04 seconds
>>>> Total CPU time used in HERMIT: 0.13 seconds
>>>> Total wall time used in HERMIT: 0.16 seconds
- End of Integral Section
Starting Wave Function Section -
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (DEC) : Tue Jan 28 12:20:52 2003
Host name : columbus0.rl.ac.uk
Title lines from integral program:
Geometry optimization, calculation of quadrupole moment, magnetizabiliti
and nuclear shieldings at the optimized geometry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
Restricted, closed shell Hartree-Fock calculation.
Initial molecular orbitals are obtained according to
".MOSTART NEWORB" input option.
Wave function specification
============================
Number of closed shell electrons 10
Number of electrons in active shells 0
Number of active orbitals 0
Total number of orbitals 36
Spin multiplicity 1
Total number of symmetries 4
Reference state symmetry 1
Orbital specifications
======================
Abelian symmetry species 1 2 3 4
-- -- -- --
Occupied HF orbitals 3 1 1 0
Secondary orbitals 14 5 10 2
Total number of orbitals 17 6 11 2
Number of basis functions 17 6 11 2
Optimization information
========================
Number of configurations 1
Number of orbital rotations 57
---------------------------------------
Total number of variables 58
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 30
Maximum number of QC-HF iterations 15
Threshold for HF convergence 1.00D-06
>>>>> DIIS optimization of Hartree-Fock <<<<<
C1-DIIS algorithm; max error vectors = 10
Iter Total energy Error norm Delta(E)
----------------------------------------------------
1 -76.053423553100 2.67222D-05 -7.61D+01
2 -76.053423553144 5.26818D-06 -4.38D-11
3 -76.053423553147 9.17206D-07 -2.84D-12
DIIS converged in 3 iterations !
*** RHF orbital energy analysis ***
Only the five lowest virtual orbital energies printed in each symmetry.
Number of electrons : 10
Orbital occupations : 3 1 1 0
Hartree-Fock orbital energies, symmetry 1
-20.56296989 -1.36272153 -0.58383640 0.04372450 0.24065548
0.25256662 0.32200268 0.74460871
Hartree-Fock orbital energies, symmetry 2
-0.51094727 0.24531067 1.24402061 1.72806739 3.49050035
5.49202256
Hartree-Fock orbital energies, symmetry 3
-0.73286637 0.07231990 0.26323888 0.31877737 0.69700684
1.24369282
Hartree-Fock orbital energies, symmetry 4
1.50362328 3.55942541
E(LUMO) : 0.04372450 au (symmetry 1)
- E(HOMO) : -0.51094727 au (symmetry 2)
------------------------------------------
gap : 0.55467177 au
>>> FINAL RESULTS FROM SIRIUS <<<
Spin multiplicity: 1
Spatial symmetry: 1
Final HF energy: -76.053423553147 Final SCF energy.
Nuclear repulsion: 9.346964443748
Electronic energy: -85.400387996895
Final gradient norm: 0.000000917206
Date and time (DEC) : Tue Jan 28 12:20:53 2003
Host name : columbus0.rl.ac.uk
Molecular orbitals for symmetry species 1
Orbital 1 2 3
1 O 1s 0.5514 -0.1137 0.0375
2 O 1s 0.4717 -0.1898 0.0640
3 O 1s 0.0056 0.5395 -0.1981
4 O 1s -0.0009 0.3775 -0.3102
5 O 1s 0.0009 -0.0127 -0.0073
6 O 2pz 0.0018 0.0379 0.2545
7 O 2pz -0.0007 0.0636 0.3872
8 O 2pz 0.0002 0.0190 0.3013
9 O 2pz 0.0001 0.0010 0.0621
10 O 3d0 0.0000 0.0025 0.0164
11 O 3d2+ 0.0001 -0.0083 -0.0049
12 H 1s 0.0002 0.0958 0.0871
13 H 1s 0.0002 0.0824 0.1480
14 H 1s -0.0002 -0.0065 0.0125
15 H 1s -0.0001 0.0076 0.0000
16 H 2py -0.0001 -0.0239 -0.0308
17 H 2pz 0.0000 -0.0141 0.0106
Molecular orbitals for symmetry species 2
Orbital 1
1 O 2px 0.2872
2 O 2px 0.4446
3 O 2px 0.4113
4 O 2px 0.0824
5 O 3d1+ 0.0165
6 H 2px 0.0333
Molecular orbitals for symmetry species 3
Orbital 1
1 O 2py 0.2292
2 O 2py 0.3518
3 O 2py 0.2078
4 O 2py 0.0137
5 O 3d1- 0.0288
6 H 1s 0.1504
7 H 1s 0.2158
8 H 1s 0.0261
9 H 1s 0.0127
10 H 2py -0.0195
11 H 2pz -0.0260
>>>> Total CPU time used in SIRIUS : 0.04 seconds
>>>> Total wall time used in SIRIUS : 0.08 seconds
Date and time (DEC) : Tue Jan 28 12:20:53 2003
Host name : columbus0.rl.ac.uk
- End of Wave Function Section
Trust radius squarely increased due to very good ratio.
Updated trust radius 0.50000
Starting Static Property Section -
Date and time (DEC) : Tue Jan 28 12:20:53 2003
Host name : columbus0.rl.ac.uk
Date and time (DEC) : Tue Jan 28 12:20:53 2003
Host name : columbus0.rl.ac.uk
CPU time statistics for ABACUS
------------------------------
>>>> Total CPU time used in ABACUS: 0.14 seconds
>>>> Total wall time used in ABACUS: 0.14 seconds
- End of Static Property Section
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
::::::::::::::: Optimization Control Center :::::::::::::::
:::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
Final geometry (au)
-------------------
Final optimized geometry.
O 0.0000000000 0.0000000000 -0.7117935757
H 1 0.0000000000 1.4225690371 0.3558967879
H 2 0.0000000000 -1.4225690371 0.3558967879
Optimization information
------------------------
Iteration number : 5
End of optimization : T
Energy at this geometry is : -76.053424
Energy change from last geom. : 0.000000
Norm of gradient : 0.000001
Norm of step : 0.000002
Updated trust radius : 0.500000
Total Hessian index : 0
*************************************************************************
****************** Output from ABACUS input processing ******************
*************************************************************************
Properties to be calculated at the optimised geometry.
The following molecular properties will be calculated in this run:
------------------------------------------------------------------
The molecular gradient
The molecular Hessian
Quadrupole moments
Vibrational analysis
Nuclear magnetic shieldings
Magnetic susceptibilities
Molecular g-factor
Default print level: 0
Center of mass gauge origin: 0.000000 0.000000 -0.592303
Starting Static Property Section -
Date and time (DEC) : Tue Jan 28 12:20:53 2003
Host name : columbus0.rl.ac.uk
***************************************************************************
************************ FINAL RESULTS FROM ABACUS ************************
***************************************************************************
Date and time (DEC) : Tue Jan 28 12:20:55 2003
Host name : columbus0.rl.ac.uk
Molecular geometry (au)
-----------------------
O 0.0000000000 0.0000000000 -0.7117935757
H 1 0.0000000000 1.4225690371 0.3558967879
H 2 0.0000000000 -1.4225690371 0.3558967879
Molecular wave function and energy
----------------------------------
Spin multiplicity 1 State number 1 Total charge 0
Total energy -76.0534235531 au (Hartrees)
-2069.51886719 eV
-199678.2351 kJ/mol
Relativistic corrections
------------------------
Darwin correction: 0.1973998207 au
Mass-velocity correction: -0.2489050565 au
Total relativistic correction: -0.0515052358 au (0.0677%)
Non-relativistic + relativistic energy: -76.1049287889 au
Molecular gradient (au)
-----------------------
O z 0.0000004370
H y -0.0000000467
H z -0.0000004370
O 0.0000000000 0.0000000000 0.0000004370
H 1 0.0000000000 -0.0000000234 -0.0000002185
H 2 0.0000000000 0.0000000234 -0.0000002185
Molecular Hessian (au)
----------------------
Symmetry 1
O z H y H z
O z 0.529754
H y -0.483343 0.939809
H z -0.529754 0.483343 0.529754
Symmetry 2
O x H x
O x 0.000000
H x 0.000000 0.000000
Symmetry 3
O y H y H z
O y 0.813497
H y -0.813497 0.813497
H z -0.610559 0.610559 0.458247
Symmetry 4
H x
H x 0.000000
O x O y O z H 1 x H 1 y H 1 z
O x 0.000000
O y 0.000000 0.813497
O z 0.000000 0.000000 0.529754
H 1 x 0.000000 0.000000 0.000000 0.000000
H 1 y 0.000000 -0.406748 -0.241671 0.000000 0.438326
H 1 z 0.000000 -0.305280 -0.264877 0.000000 0.273476 0.247000
H 2 x 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H 2 y 0.000000 -0.406748 0.241671 0.000000 -0.031578 0.031804
H 2 z 0.000000 0.305280 -0.264877 0.000000 -0.031804 0.017877
H 2 x H 2 y H 2 z
H 2 x 0.000000
H 2 y 0.000000 0.438326
H 2 z 0.000000 -0.273476 0.247000
Dipole moment
-------------
0.863935 au 2.195924 Debye
Dipole moment components
------------------------
au Debye
z 0.86393491 2.19592385
1 a.u. = 2.54177 Debye
*****************************************************************
************* ABACUS - Molecular quadrupole moments *************
*****************************************************************
Total quadrupole moments (au)
-----------------------------
Ex Ey Ez
Ex -1.755668 0.000000 0.000000
Ey 0.000000 1.938555 0.000000
Ez 0.000000 0.000000 -0.182887
Total quadrupole moments (cgs, Debye*AAngstroem)
------------------------------------------------
Ex Ey Ez
Ex -2.361455 0.000000 0.000000
Ey 0.000000 2.607447 0.000000
Ez 0.000000 0.000000 -0.245992
****************************************************************************
************************ ABACUS - MAGNETIZABILITIES ************************
****************************************************************************
Units: JT**(-2)/(10**(-30)) (SI)
ppm cm**(3) mol**(-1) (cgs)
London orbitals used.
Magnetizabilities au SI cgs
---------------------------------------------------------------
Isotropic magnetizability: -2.8986 -228.7311 -13.7745
Diamagnetic contribution: -3.2053 -252.9296 -15.2318
Paramagnetic contribution: 0.3067 24.1985 1.4573
1st anisotropy: -0.0339 -2.6750 -0.1611
2nd anisotropy: 0.0367 2.8937 0.1743
Principal values (au, SI, and cgs) and axes:
--------------------------------------------
khi_aa -2.9005 -228.8769 -13.7833 1.0000 0.0000 0.0000
khi_bb -2.8742 -226.8020 -13.6583 0.0000 1.0000 0.0000
khi_cc -2.9212 -230.5145 -13.8819 0.0000 0.0000 1.0000
Total magnetizability tensor (au)
---------------------------------
Bx By Bz
Bx -2.900466668669 0.000000000000 0.000000000000
By 0.000000000000 -2.874172491015 0.000000000000
Bz 0.000000000000 0.000000000000 -2.921219285114
Diamagnetic magnetizability tensor (au)
---------------------------------------
Bx By Bz
Bx -3.409316239752 0.000000000000 0.000000000000
By 0.000000000000 -3.013168644412 0.000000000000
Bz 0.000000000000 0.000000000000 -3.193348860239
Paramagnetic magnetizability tensor (au)
----------------------------------------
Bx By Bz
Bx 0.508849571083 0.000000000000 0.000000000000
By 0.000000000000 0.138996153397 0.000000000000
Bz 0.000000000000 0.000000000000 0.272129575125
*****************************************************************************
************************ ABACUS - MOLECULAR g-FACTOR ************************
*****************************************************************************
London orbitals used.
Principal moments of inertia (a.u.) and principle axis
------------------------------------------------------
IA 2.040612 0.000000 1.000000 0.000000
IB 4.079076 0.000000 0.000000 1.000000
IC 6.119688 1.000000 0.000000 0.000000
Molecular g-factor
------------------
Isotropic g-factor : 0.68204736
Nuclear contribution : 0.97479960
Diamagnetic contribution : 0.02502985
Electronic contribution : -0.31778209
1st anisotropy: -0.01875808
2nd anisotropy: 0.07291875
Molecular g-factor in principal axis system (a.u.):
---------------------------------------------------
A 0.66954197 0.00000000 0.00000000
B 0.00000000 0.73065986 0.00000000
C 0.00000000 0.00000000 0.64594025
Nuclear contribution in principle axis system (a.u.):
-----------------------------------------------------
A 0.94398430 0.00000000 0.00000000
B 0.00000000 0.99945573 0.00000000
C 0.00000000 0.00000000 0.98095876
Electronic contribution in principle axis system (a.u.):
--------------------------------------------------------
A -0.28411790 0.00000000 0.00000000
B 0.00000000 -0.30894524 0.00000000
C 0.00000000 0.00000000 -0.36028313
Diamagnetic contribution in principle axis system (a.u.):
---------------------------------------------------------
A 0.00967557 0.00000000 0.00000000
B 0.00000000 0.04014937 0.00000000
C 0.00000000 0.00000000 0.02526461
******************************************************************************
************************ ABACUS - CHEMICAL SHIELDINGS ************************
******************************************************************************
Shielding tensors in symmetry coordinates (ppm)
-----------------------------------------------
Symmetry 2
By
O y 369.63173303
H y 80.33047634
H z 16.32983127
Symmetry 3
Bx
O x 310.84810881
H x 48.70431104
Symmetry 4
Bz
O z 322.28199299
H y 19.03849568
H z 62.14859331
Chemical shielding for O :
==============================
Shielding constant: 334.2539 ppm
Anisotropy: 53.0667 ppm
Asymmetry: 0.3232
S parameter: 53.9826 ppm
A parameter: 0.0000 ppm
Total shielding tensor (ppm):
-----------------------------
Bx By Bz
O x 310.84810881 0.00000000 0.00000000
O y 0.00000000 369.63173303 0.00000000
O z 0.00000000 0.00000000 322.28199299
Diamagnetic and paramagnetic contributions (ppm):
-------------------------------------------------
Bx By Bz Bx By Bz
O x 421.5950 0.0000 0.0000 -110.7469 0.0000 0.0000
O y 0.0000 414.6992 0.0000 0.0000 -45.0675 0.0000
O z 0.0000 0.0000 415.5315 0.0000 0.0000 -93.2495
Diamagnetic contribution: 417.275266 Paramagnetic: -83.021321
Antisymmetric and traceless symmetric parts (ppm):
--------------------------------------------------
Bx By Bz Bx By Bz
O x 0.0000 0.0000 0.0000 -23.4058 0.0000 0.0000
O y 0.0000 0.0000 0.0000 0.0000 35.3778 0.0000
O z 0.0000 0.0000 0.0000 0.0000 0.0000 -11.9720
Principal values and axes:
--------------------------
O 1 310.848109 = 334.25 - 23.41: 1.000000 0.000000 0.000000
O 2 322.281993 = 334.25 - 11.97: 0.000000 0.000000 1.000000
O 3 369.631733 = 334.25 + 35.38: 0.000000 1.000000 0.000000
Chemical shielding for H 1:
==============================
Shielding constant: 31.8639 ppm
Anisotropy: 20.5468 ppm
Asymmetry: 0.0968
S parameter: 20.5789 ppm
A parameter: 0.6772 ppm
Total shielding tensor (ppm):
-----------------------------
Bx By Bz
H 1 x 24.35215552 0.00000000 0.00000000
H 1 y 0.00000000 40.16523817 9.51924784
H 1 z 0.00000000 8.16491564 31.07429665
Diamagnetic and paramagnetic contributions (ppm):
-------------------------------------------------
Bx By Bz Bx By Bz
H 1 x 13.8316 0.0000 0.0000 10.5206 0.0000 0.0000
H 1 y 0.0000 37.5262 17.3240 0.0000 2.6390 -7.8047
H 1 z 0.0000 14.5528 23.4109 0.0000 -6.3879 7.6634
Diamagnetic contribution: 24.922900 Paramagnetic: 6.940997
Antisymmetric and traceless symmetric parts (ppm):
--------------------------------------------------
Bx By Bz Bx By Bz
H 1 x 0.0000 0.0000 0.0000 -7.5117 0.0000 0.0000
H 1 y 0.0000 0.0000 0.6772 0.0000 8.3013 8.8421
H 1 z 0.0000 -0.6772 0.0000 0.0000 8.8421 -0.7896
Principal values and axes:
--------------------------
H 11 24.352156 = 31.86 - 7.51: 1.000000 0.000000 0.000000
H 12 25.677750 = 31.86 - 6.19: 0.000000 -0.520962 0.853580
H 13 45.561785 = 31.86 + 13.70: 0.000000 0.853580 0.520962
Chemical shielding for H 2:
==============================
Shielding constant: 31.8639 ppm
Anisotropy: 20.5468 ppm
Asymmetry: 0.0968
S parameter: 20.5789 ppm
A parameter: 0.6772 ppm
Total shielding tensor (ppm):
-----------------------------
Bx By Bz
H 2 x 24.35215552 0.00000000 0.00000000
H 2 y 0.00000000 40.16523817 -9.51924784
H 2 z 0.00000000 -8.16491564 31.07429665
Diamagnetic and paramagnetic contributions (ppm):
-------------------------------------------------
Bx By Bz Bx By Bz
H 2 x 13.8316 0.0000 0.0000 10.5206 0.0000 0.0000
H 2 y 0.0000 37.5262 -17.3240 0.0000 2.6390 7.8047
H 2 z 0.0000 -14.5528 23.4109 0.0000 6.3879 7.6634
Diamagnetic contribution: 24.922900 Paramagnetic: 6.940997
Antisymmetric and traceless symmetric parts (ppm):
--------------------------------------------------
Bx By Bz Bx By Bz
H 2 x 0.0000 0.0000 0.0000 -7.5117 0.0000 0.0000
H 2 y 0.0000 0.0000 -0.6772 0.0000 8.3013 -8.8421
H 2 z 0.0000 0.6772 0.0000 0.0000 -8.8421 -0.7896
Principal values and axes:
--------------------------
H 21 24.352156 = 31.86 - 7.51: 1.000000 0.000000 0.000000
H 22 25.677750 = 31.86 - 6.19: 0.000000 0.520962 0.853580
H 23 45.561785 = 31.86 + 13.70: 0.000000 0.853580 -0.520962
+--------------------------------+
! Summary of chemical shieldings !
+--------------------------------+
Definitions from J.Mason, Solid state Nuc.Magn.Res. 2 (1993), 285
@1atom shielding dia para skew span (aniso asym)
@1----------------------------------------------------------------------------
@1O 334.2539 417.2753 -83.0213 0.6110 58.7836 53.0667 0.3232
@1H 1 31.8639 24.9229 6.9410 0.8750 21.2096 20.5468 0.0968
@1H 2 31.8639 24.9229 6.9410 0.8750 21.2096 20.5468 0.0968
+--------------------------------+
! Summary of chemical shieldings !
+--------------------------------+
Definitions from Smith, Palke and Grieg, Concepts in Mag.Res. 4 (1992), 107
@2atom shielding dia para aniso asym S A
@2----------------------------------------------------------------------------
@2O 334.2539 417.2753 -83.0213 53.0667 0.3232 53.9826 0.0000
@2H 1 31.8639 24.9229 6.9410 20.5468 0.0968 20.5789 0.6772
@2H 2 31.8639 24.9229 6.9410 20.5468 0.0968 20.5789 0.6772
Interatomic separations (in Angstroms):
---------------------------------------
O H 1 H 2
O 0.000000
H 1 0.941231 0.000000
H 2 0.941231 1.505582 0.000000
Bond distances (angstroms):
---------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H 1 O 0.941231
bond distance: H 2 O 0.941231
Bond angles (degrees):
----------------------
atom 1 atom 2 atom 3 angle
------ ------ ------ -----
bond angle: H 1 O H 2 106.221
****************************************************************************
*************** ABACUS - ROTATIONAL AND VIBRATIONAL ANALYSIS ***************
****************************************************************************
Norm of (unprojected) molecular gradient (au) : 0.00000054
Conversion factors used:
Hartree to (cm)-1 : 219474.63137
a.m.u. to a.u. : 1822.88848
Bohr to Angstrom : 0.529177208
a.u. to A**4amu-1 : 142.943570
Vibrational analysis for parent molecule only.
Norm of projected gradient 0.000001
Isotopic Molecule No. 1
=======================
Isotopic Masses
---------------
O 15.994915
H 1 1.007825
H 2 1.007825
Total mass: 18.010565 amu
Natural abundance: 99.730 %
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.571429 0.000000 1.000000 0.000000
IB 1.142258 0.000000 0.000000 1.000000
IC 1.713687 1.000000 0.000000 0.000000
Rotational constants
--------------------
The molecule is planar.
A B C
884411.8782 442438.7010 294907.3910 MHz
29.500805 14.758167 9.837052 cm-1
Vibrational Frequencies
-----------------------
mode irrep cm-1 hartrees
------------------------------------
2 A1 4142.56 0.0188749
3 A1 1726.24 0.0078653
1 B2 4244.54 0.0193396
Normal Coordinates (bohrs*amu**(1/2)):
--------------------------------------
1 4245 2 4143 3 1726
----------------------------------------------
O x 0.000000 0.000000 0.000000
O y -0.068292 0.000000 0.000000
O z 0.000000 0.048869 -0.067888
H 1 x 0.000000 0.000000 0.000000
H 1 y 0.541921 -0.571650 -0.411502
H 1 z 0.406732 -0.387792 0.538713
H 2 x 0.000000 0.000000 0.000000
H 2 y 0.541921 0.571650 0.411502
H 2 z -0.406732 -0.387792 0.538713
Analysis in redundant internal coordinates
------------------------------------------
Expanded array of atoms (Bohr)
------------------------------
Column 1 Column 2 Column 3 Column 4
1 8.00000000 0.00000000 0.00000000 -0.71179266
2 1.00000000 0.00000000 1.42256969 0.35589633
3 1.00000000 0.00000000 -1.42256969 0.35589633
Redundant internal coordinates
------------------------------
1 Regular bond 1 2 0.94123 Ang.
2 Regular bond 1 3 0.94123 Ang.
3 Regular angle 2 1 3 106.221 deg.
Total number of redundant internal coordinates: 3
Normal coordinates (internal)
-----------------------------
1 4245 2 4143 3 1726
----------------------------------------------
1 stre 0.732195 -0.719319 0.035010
2 stre -0.732195 -0.719319 0.035010
3 bend 0.000000 0.006850 -0.823278
Total Molecular Energy
----------------------
electronic vibrational total energy
-76.053424 0.023040 -76.030384 Hartrees
-16691797.10 5056.68 -16686740.42 cm-1
-199678.24 60.49 -199617.74 kJ/mol
-47724.24 14.46 -47709.79 kcal/mol
Molecular Partition Functions
-----------------------------
Qtran is evaluated per mol at 1 atm. pressure.
Qrot does not include symmetry numbers.
Qvib does not include zero point energies
(i.e., energy scale has vibrational ground state as zero).
Temp.(K) Translational Rotational Vibrational Total
50.00 3.4600D+04 6.07 1.0000 2.100909D+05
100.00 1.9573D+05 16.43 1.0000 3.216541D+06
200.00 1.1072D+06 45.43 1.0000 5.030554D+07
273.15 2.4136D+06 72.07 1.0001 1.739639D+08
298.15 3.0043D+06 82.07 1.0002 2.466214D+08
300.00 3.0511D+06 82.83 1.0003 2.527786D+08
400.00 6.2633D+06 127.03 1.0020 7.972145D+08
500.00 1.0942D+07 177.11 1.0070 1.951489D+09
600.00 1.7260D+07 232.46 1.0163 4.077436D+09
700.00 2.5375D+07 292.60 1.0300 7.647465D+09
800.00 3.5431D+07 357.19 1.0481 1.326386D+10
900.00 4.7562D+07 425.94 1.0702 2.168126D+10
1000.00 6.1895D+07 498.61 1.0963 3.383294D+10
1500.00 1.7056D+08 914.56 1.2816 1.999100D+11
2000.00 3.5013D+08 1406.96 1.5548 7.659218D+11
>>> Time used in VIBCTL is 0.01 seconds
CPU time statistics for ABACUS
------------------------------
REST 00:00:02 126 %
TOTAL 00:00:01 100 %
>>>> Total CPU time used in ABACUS: 1.47 seconds
>>>> Total wall time used in ABACUS: 1.96 seconds
- End of Static Property Section
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
<<<<<<<<<<<<<<<<<<<< End of Optimization <<<<<<<<<<<<<<<<<<<<
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
Summary of optimization results.
Final geometry
--------------
O 0.0000000000 0.0000000000 -0.7117935757
H 1 0.0000000000 1.4225690371 0.3558967879
H 2 0.0000000000 -1.4225690371 0.3558967879
Iter Energy Change GradNorm Index StepLen TrustRad #Rej
------------------------------------------------------------------------
0 -76.051460 0.000000 0.061239 0 0.067318* 0.500000 0
1 -76.053317 -0.001857 0.013637 0 0.020831* 0.500000 0
2 -76.053412 -0.000095 0.002095 0 0.006719* 0.500000 0
3 -76.053421 -0.000010 0.000921 0 0.004635* 0.500000 0
4 -76.053424 -0.000002 0.000006 0 0.000030* 0.500000 0
5 -76.053424 0.000000 0.000001 0 0.000002* 0.500000 0
*) Newton step taken.
Geometry converged in 6 iterations!
Energy at final geometry is : -76.053424 a.u.
Energy change during optimization : -0.001964 a.u.
-5.157 kJ/mol
>>>> Total CPU time used in DALTON: 3.62 seconds
>>>> Total wall time used in DALTON: 5.02 seconds
Date and time (DEC) : Tue Jan 28 12:20:55 2003
Host name : columbus0.rl.ac.uk
Output file (gzipped) geoopt_prop.out can be downloaded here. |
| Example 2. MCSCF optimisation of water The following example illustrates a MCSCF optimisation of water. Note that the choice of basis set is very important, as enough orbitals must be available for the active orbitals to be specified. For MCSCF jobs, users must either: (1) enter the symmetries of the HF orbitals (inactive and active) explicitly in the .dal file, or (2) turn off automatic symmetry option in the .mol file by typing 0 on line 4 (or 5), in which case only the number of orbitals needs to be specified in each case as is done in this example. |
Input |
h2o.dal
**DALTON INPUT .RUN WAVE FUNCTION Single point energy calculation. **WAVE FUNCTIONS Calls the wave function module. .HF .MP2 .MCSCF *HF INPUT .HF OCC Number of HF occupied orbitals. 5 *CONFIGURATION INPUT Input of active space. .SYMMETRY Wave function symmetry. 1 .SPIN MUL Spin multiplicity, in this case singlet. 1 .INACTIVE 1s orbital on oxygen. 1 .ELECTRONS Number of valence electrons. 8 .CAS SPACE Number of active orbitals of each symmetry. 8 *ORBITAL Orbital specification. .NOSUPSYM No automatic symmetry determination. *END OF INPUT Input file (gzipped) h2o.dal can be downloaded here. h2o.out
ATOMBASIS For specifying different basis sets for each atom.
Energy calculation without symmetry Title lines.
Basis set specified with ATOMBASIS
2 0 2 atom types, molecular charge neutral.
8. 1 6-31G* Atomic charge. Number of atoms of this type. Basis set to be used.
O 0.0 -0.2249058930 0.0 Atom label, xyz coordinates in a.u.
1. 2 6-31G*
H 1.45235 0.899623 0.0
H -1.45235 0.899623 0.0
Input file (gzipped) h2o.mol can be downloaded here. |
Output |
h2o.out
******************************************************************
*********** DALTON - An electronic structure program ***********
******************************************************************
This is output from DALTON (Release 1.2.1, November 2001)
Principal authors:
Trygve Helgaker, University of Oslo, Norway
Hans Joergen Jensen, SDU - Odense University, Denmark
Poul Joergensen, Aarhus University, Denmark
Jeppe Olsen, Aarhus University, Denmark
Kenneth Ruud, San Diego Superc. Center, USA
Hans Aagren, KTH Stockholm, Sweden
Contributors:
Alexander A. Auer, University of Mainz, Germany
Keld L. Bak, UNI-C, Denmark
Vebjoern Bakken, University of Oslo, Norway
Ove Christiansen, University of Lund, Sweden
Sonia Coriani, University of Trieste, Italy
Paal Dahle, University of Oslo, Norway
Erik K. Dalskov, UNI-C, Denmark
Thomas Enevoldsen, SDU - Odense University, Denmark
Berta Fernandez, U.of Santiago de Compostela,Spain
Christof Haettig, Forschungszentrum Karlsruhe,Germany
Kasper Hald, Aarhus University, Denmark
Asger Halkier, Aarhus University, Denmark
Hanne Heiberg, University of Oslo, Norway
Hinne Hettema, University of Auckland, NZ
Dan Jonsson, San Diego Superc. Center, USA
Sheela Kirpekar, SDU - Odense University, Denmark
Rika Kobayashi, Cambridge University, England
Henrik Koch, SDU - Odense University, Denmark
Kurt V.Mikkelsen, University of Copenhagen, Denmark
Patrick Norman, University of Linkoeping, Sweden
Thomas B. Pedersen, U.of Santiago de Compostela,Spain
Martin J. Packer, University of Sheffield, UK
Torgeir A. Ruden, University of Oslo, Norway
Alfredo Sanchez, University of Valencia, Spain
Trond Saue, University of Toulouse, France
Stephan P. A. Sauer, University of Copenhagen, Denmark
Bernd Schimmelpfennig, KTH Stockholm, Sweden
K. O. Sylvester-Hvid, University of Copenhagen, Denmark
Peter R.Taylor, San Diego Superc. Center, USA
Olav Vahtras, PDC, Stockholm, Sweden
------------------------------------------------------------------------
NOTE:
This is an experimental code for the evaluation of molecular
properties using (MC)SCF wave functions. The authors accept no
responsibility for the performance of the code or for the
correctness of the results.
The code (in whole or part) is provided under a license and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See licence agreement for further information.
If results obtained with this code are published, an
appropriate citation would be:
"Dalton, a molecular electronic structure program, Release 1.2
(2001), written by T. Helgaker, H. J. Aa. Jensen, P. Joergensen,
J. Olsen, K. Ruud, H. Aagren, A.A. Auer, K.L. Bak, V. Bakken,
O. Christiansen, S. Coriani, P. Dahle, E. K. Dalskov,
T. Enevoldsen, B. Fernandez, C. Haettig, K. Hald, A. Halkier,
H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi,
H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer,
T. B. Pedersen, T. A. Ruden, A. Sanchez, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. O. Sylvester-Hvid, P. R. Taylor,
and O. Vahtras"
Date and time (DEC) : Fri Aug 29 15:19:49 2003
Host name : columbus0.rl.ac.uk
<<<<<<<<<< OUTPUT FROM GENERAL INPUT PROCESSING >>>>>>>>>>
Default print level: 0
Integral sections will be executed
Wave function sections will be executed
Starting in Integral Section -
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
*************************************************************************
****************** Output from READIN input processing ******************
*************************************************************************
Title Cards
-----------
Energy calculation without symmetry
Basis set specified with ATOMBASIS
SYMGRP:Point group information
------------------------------
Point group: C1
* Character table
| E
-----+-----
A | 1
* Direct product table
| A
-----+-----
A | A
Atoms and basis sets
--------------------
Number of atom types: 2
Total number of atoms: 3
label atoms charge prim cont basis
----------------------------------------------------------------------
O 1 8 27 14 [10s4p1d|3s2p1d]
H 1 1 4 2 [4s|2s]
H 1 1 4 2 [4s|2s]
----------------------------------------------------------------------
total: 3 10 35 18
----------------------------------------------------------------------
Spherical harmonic basis used.
Threshold for integrals: 1.00D-15
Cartesian Coordinates
---------------------
Total number of coordinates: 9
1 O x 0.0000000000
2 y -0.2249058930
3 z 0.0000000000
4 H x 1.4523500000
5 y 0.8996230000
6 z 0.0000000000
7 H x -1.4523500000
8 y 0.8996230000
9 z 0.0000000000
Interatomic separations (in Angstroms):
---------------------------------------
O H H
O 0.000000
H 0.972000 0.000000
H 0.972000 1.537101 0.000000
Bond distances (angstroms):
---------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H O 0.972000
bond distance: H O 0.972000
Bond angles (degrees):
----------------------
atom 1 atom 2 atom 3 angle
------ ------ ------ -----
bond angle: H O H 104.500
Nuclear repulsion energy : 9.055004525638
************************************************************************
************************** Output from HERINT **************************
************************************************************************
>>> Time used in ONEDRV is 0.00 seconds
>>> Time used in OVERLA is 0.01 seconds
Number of two-electron integrals written: 6029 ( 41.0% )
Megabytes written: 0.076
>>> Time used in TWOINT is 0.02 seconds
***********************************************************************
************************* Output from FORMSUP *************************
***********************************************************************
NOSYM : F
OLDSUP : F
Threshold for discarding integrals : 1.00D-15
>>> Time used in FRMSUP is 0.02 seconds
>>>> Total CPU time used in HERMIT: 0.12 seconds
>>>> Total wall time used in HERMIT: 0.43 seconds
- End of Integral Section
Starting Wave Function Section -
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (DEC) : Fri Aug 29 15:19:50 2003
Host name : columbus0.rl.ac.uk
Title lines from integral program:
Energy calculation without symmetry
Basis set specified with ATOMBASIS
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
MC-SCF optimization.
Type: complete active space calculation (CAS).
MCSCF calculation to be followed after a SCF and MP2 calculations.
This is a combination run starting with
a RHF calculation
an MP2 calculation
Initial molecular orbitals are obtained according to
".MOSTART HUCKEL" input option.
Wave function specification taken from input file.
Wave function specification
============================
Number of closed shell electrons 2
Number of electrons in active shells 8
Number of active orbitals 8
Total number of orbitals 18
Spin multiplicity 1
Total number of symmetries 1
Reference state symmetry 1
Orbital specifications
======================
Abelian symmetry species 1
--
Inactive orbitals 1
Active orbitals 8
Secondary orbitals 9
Total number of orbitals 18
Number of basis functions 18
Occupied HF orbitals 5
Optimization information
========================
Number of configurations 1764
Number of orbital rotations 89
---------------------------------------
Total number of variables 1853
Maximum number of macro iterations 15
Maximum number of micro iterations 360
Threshold for gradient 1.00D-05
Number of initial trial vectors 1
Number of initial CI iterations 3
Number of simultaneous trial vectors 1
This calculation converges to the lowest state
for the specified symmetry and spin species.
Maximum number of NEO/NR iterations 24
>>>>> DIIS optimization of Hartree-Fock <<<<<
C1-DIIS algorithm; max error vectors = 10
Iter Total energy Error norm Delta(E)
----------------------------------------------------
1 -75.668044952417 3.72280D+00 -7.57D+01
2 -75.990216912129 4.73643D-01 -3.22D-01
3 -76.005492183554 2.13563D-01 -1.53D-02
4 -76.007768798639 6.02763D-02 -2.28D-03
5 -76.008124956481 1.06116D-02 -3.56D-04
6 -76.008140644818 3.04041D-03 -1.57D-05
7 -76.008142522097 3.05055D-04 -1.88D-06
8 -76.008142533427 3.13543D-05 -1.13D-08
9 -76.008142533526 6.33519D-06 -9.86D-11
10 -76.008142533531 7.37054D-07 -4.92D-12
DIIS converged in 10 iterations !
>>>>> Output from SIRIUS MP2 module <<<<<
Reference: H.J.Aa.Jensen, P. Jorgensen, H. Agren, and J. Olsen,
J. Chem. Phys. 88, 3834 (1988); 89, 5354 (1988)
Check that orbitals are canonical HARTREE-FOCK orbitals
Number of electrons : 10
Orbital occupations : 5
Hartree-Fock electronic energy: -85.063147059169
Hartree-Fock total energy: -76.008142533531
Hartree-Fock orbital energies, symmetry 1
-20.55779434 -1.33383407 -0.69864759 -0.56826337 -0.49658215
0.21131426 0.30048072 1.01594338 1.14536685 1.16833522
1.19963239 1.37660785 1.65813648 2.02409552 2.03709836
2.07015261 2.61250837 2.92119636
E(LUMO) : 0.21131426
- E(HOMO) : -0.49658215
--------------------------
gap : 0.70789641
ABS SUM OF OFF-DIAGONAL FOCK CORE ELEMENTS ARE : 1.15D-06
MP2 move 0.099495 electrons to unoccupied HF orbitals
Hartree-Fock total energy : -76.0081425335
+ MP2 contribution : -0.1874045358
= MP2 second order energy : -76.1955470693
Natural orbital occupation numbers, symmetry 1
1.99993253 1.98729821 1.97369577 1.97038904 1.96951867
0.02398771 0.02200739 0.01769031 0.01039719 0.00519344
0.00489537 0.00444409 0.00420244 0.00413022 0.00085340
0.00069837 0.00038987 0.00027597
Sum 10.00000000
RHF 10.00000000
Diff. 0.00000000
Time used for MP2 natural orbitals : 0.073 CPU seconds.
SIRIUS MCSCF optimization (SIROPT)
================================================
<<<<< Output from SIRIUS CI module (CICTL) >>>>>
(CIST1) 4 lowest diagonal elements:
Element no. Config.no. Active energy Total energy
1 : 1 -23.7831270107 -76.0076538821
2 : 91 -23.1316442519 -75.3561711233
3 : 92 -23.0488742332 -75.2734011046
4 : 81 -22.9831163609 -75.2076432323
Convergence threshold for CI optimization : 0.00000500
*** Reached maximum number of CI iterations: 3
1 CI roots are not converged.
CI energies and residuals:
1 -76.128784679698697 5.14D-02
<<< OUTPUT FROM SIRCNO >>> Keyword = FD+NO
Occupations of CAS natural orbitals:
Symmetry 1
1.989439941 1.980927866 1.975662448 1.974392074 0.026025867
0.024499290 0.017938547 0.011113967
<<< MACRO ITERATION 1 >>>
--------------------------
Total MCSCF energy : -76.128784679698668 (MACRO 1)
Norm of total gradient : 0.112987507960
- of CI gradient : 0.102752205385
- of orbital gradient : 0.046991076210
Residual norm when dim(red L) = 6
NEO root CSF orbital total
1 0.01747314 0.00773685 0.01910941 converged
(NEONEX) NEO vector is converged.
<<< OUTPUT FROM SIRCNO >>> Keyword = FD+NO
Occupations of CAS natural orbitals:
Symmetry 1
1.987938479 1.980898002 1.974969954 1.973123039 0.026686410
0.025747642 0.018278874 0.012357601
<<< MACRO ITERATION 2 >>>
--------------------------
Total MCSCF energy : -76.131080683343455 (MACRO 2)
Norm of total gradient : 0.033217391447
- of CI gradient : 0.032085213065
- of orbital gradient : 0.008598499702
Residual norm when dim(red L) = 12
NEO root CSF orbital total
1 0.00048871 0.00015963 0.00051412 converged
(NEONEX) NEO vector is converged.
<<< OUTPUT FROM SIRCNO >>> Keyword = FD+NO
Occupations of CAS natural orbitals:
Symmetry 1
1.988643330 1.981052714 1.975666130 1.973862554 0.025937077
0.024957101 0.018103102 0.011777992
<<< MACRO ITERATION 3 >>>
--------------------------
Total MCSCF energy : -76.131184069353736 (MACRO 3)
Norm of total gradient : 0.000656111794
- of CI gradient : 0.000578077258
- of orbital gradient : 0.000310337511
Residual norm when dim(red L) = 14
NEO root CSF orbital total
1 0.00000481 0.00000527 0.00000713 converged
(NEONEX) NEO vector is converged.
<<< OUTPUT FROM SIRCNO >>> Keyword = FD+NO
Occupations of CAS natural orbitals:
Symmetry 1
1.988652517 1.981052986 1.975670130 1.973852391 0.025944744
0.024954110 0.018101090 0.011772032
<<< MACRO ITERATION 4 >>>
--------------------------
Total MCSCF energy : -76.131184166551023 (MACRO 4)
Norm of total gradient : 0.000007120758
- of CI gradient : 0.000004909489
- of orbital gradient : 0.000005157724
*** Optimization control: MCSCF converged ***
Number of macro iterations used 4
Number of micro iterations used 26
Total number of CPU seconds used 1.91
>>> SIRIUS OPTIMIZATION STATISTICS <<<
Date and time (DEC) : Fri Aug 29 15:19:58 2003
Host name : columbus0.rl.ac.uk
ITER ITMIC EMCSCF GRDNRM RATIO STPLNG
---------------------------------------------------------------------
1 4 -76.128784679699 0.1129875080 0.000000 0.2343317675
2 10 -76.131080683343 0.0332173914 0.897384 0.0250988235
3 12 -76.131184069354 0.0006561118 1.012306 0.0012338991
4 0 -76.131184166551 0.0000071208 1.000455 0.0000000000
ITER INDGCM GCIMAX GCINRM INDGOM GOBMAX GOBNRM GRDNRM
------------------------------------------------------------------------------
1 1751 0.023634 0.102752 47 -0.028919 0.046991 0.112988
2 800 -0.010151 0.032085 8 0.005286 0.008598 0.033217
3 764 -0.000139 0.000578 43 0.000148 0.000310 0.000656
4 71 -0.000002 0.000005 36 -0.000002 0.000005 0.000007
ITER ITMIC NCLIN NOLIN TIMMAC TIMITR TIMMIC TIMLIN TIMMIC/ITMIC
------------------------------------------------------------------------------
1 4 3 2 0.35 0.04 0.24 0.21 0.06
2 10 7 4 0.64 0.04 0.52 0.48 0.05
3 12 9 4 0.72 0.03 0.63 0.59 0.05
4 0 0 0 0.09 0.03 0.00 0.00
ITER EMY EACTIV EMCSCF
1 -61.279531397051 -23.904257808285 -76.128784679699
2 -61.279325948554 -23.906759260427 -76.131080683343
3 -61.279486879923 -23.906701715068 -76.131184069354
4 -61.279503193603 -23.906685498586 -76.131184166551
ITER DEPRED DEACT RATIO
1 0.000000000000 0.000000000000 0.000000000000
2 -0.002558551913 -0.002296003645 0.897384037191
3 -0.000102129255 -0.000103386010 1.012305536709
4 -0.000000097153 -0.000000097197 1.000455410788
ITER BETA GAMMA STPLNG RTRUST
1 0.20000000 1.00000000 0.234331767530 0.700000000000
2 0.20000000 1.00000000 0.025098823476 0.700000000000
3 0.20000000 1.00000000 0.001233899078 0.700000000000
4 0.00000000 0.00000000 0.000000000000 0.700000000000
Reduced L root no. 1
ITER EVAL EVEC(1) EVEC(2) EVEC(3)
----------------------------------------------------------------------------
1 -0.000204235559 0.998903578305 -0.002598229144 -0.046034022737
2 -0.000008170135 0.999987401219 -0.000926936547 -0.004714978608
3 -0.000000007772 0.999999969550 -0.000018496132 -0.000243253081
4 0.000000000000 0.000000000000 0.000000000000 0.000000000000
>>> FINAL RESULTS FROM SIRIUS <<<
Spin multiplicity: 1
Spatial symmetry: 1
State number: 1
Final MCSCF energy: -76.131184166551
Nuclear repulsion: 9.055004525638
Electronic energy: -85.186188692189
Final gradient norm: 0.000007120758
Date and time (DEC) : Fri Aug 29 15:19:58 2003
Host name : columbus0.rl.ac.uk
Occupancy of natural orbitals and corresponding MO coefficients.
Occupancies of natural orbitals
-------------------------------
Symmetry 1
2.000000000 1.988652517 1.981052986 1.975670130 1.973852391
0.025944744 0.024954110 0.018101090 0.011772032
Sum = 10.000000000
Molecular orbitals for symmetry species 1
Orbital 1 2 3 4 5 6 7
1 O 1s 0.9962 -0.2213 0.0000 -0.0276 0.0000 0.0000 0.0758
2 O 1s 0.0212 0.4940 0.0000 0.0488 0.0000 0.0000 -0.3815
3 O 1s -0.0093 0.5686 0.0000 -0.0665 0.0000 0.0000 -0.1677
4 O 2px 0.0000 0.0000 0.0000 0.0000 0.5132 0.9310 0.0000
5 O 2py 0.0027 -0.1485 0.0000 0.5426 0.0000 0.0000 -0.8755
6 O 2pz 0.0000 0.0000 0.6343 0.0000 0.0000 0.0000 0.0000
7 O 2px 0.0000 0.0000 0.0000 0.0000 0.2896 -0.1924 0.0000
8 O 2py -0.0010 -0.1242 0.0000 0.3847 0.0000 0.0000 0.3972
9 O 2pz 0.0000 0.0000 0.5172 0.0000 0.0000 0.0000 0.0000
10 O 3d2- 0.0000 0.0000 0.0000 0.0000 0.0489 0.0170 0.0000
11 O 3d1- 0.0000 0.0000 0.0335 0.0000 0.0000 0.0000 0.0000
12 O 3d0 0.0002 -0.0052 0.0000 -0.0274 0.0000 0.0000 -0.0045
13 O 3d1+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14 O 3d2+ -0.0002 0.0139 0.0000 -0.0225 0.0000 0.0000 -0.0361
15 H 1s 0.0005 0.0587 0.0000 0.1850 0.2324 -0.3797 0.3393
16 H 1s 0.0021 -0.0388 0.0000 0.0792 0.1261 -0.2445 0.1764
17 H 1s 0.0005 0.0587 0.0000 0.1850 -0.2324 0.3797 0.3393
18 H 1s 0.0021 -0.0388 0.0000 0.0792 -0.1261 0.2445 0.1764
Orbital 8 9
1 O 1s 0.0000 -0.1081
2 O 1s 0.0000 1.3098
3 O 1s 0.0000 -1.2566
4 O 2px 0.0000 0.0000
5 O 2py 0.0000 -0.3934
6 O 2pz -0.9651 0.0000
7 O 2px 0.0000 0.0000
8 O 2py 0.0000 0.5625
9 O 2pz 1.0298 0.0000
10 O 3d2- 0.0000 0.0000
11 O 3d1- 0.0707 0.0000
12 O 3d0 0.0000 -0.0068
13 O 3d1+ 0.0000 0.0000
14 O 3d2+ 0.0000 -0.0607
15 H 1s 0.0000 -0.1316
16 H 1s 0.0000 0.0962
17 H 1s 0.0000 -0.1316
18 H 1s 0.0000 0.0962
Printout of CI-coefficients larger than 0.05000 for root 1
(this is the reference state)
Printout of coefficients in interval 0.3162 to 1.000
==============================================================
Coefficient of CSF no. 1 is 0.98010372
Occupation and spin coupling
1 2 3 4
2 2 2 2
Printout of coefficients in interval 0.1000 to 0.3162
==============================================================
( no coefficients )
Printout of coefficients in interval 5.0000E-02 to 0.1000
==============================================================
Coefficient of CSF no. 2 is -6.70790478E-02
Occupation and spin coupling
1 2 3 5
2 2 2 2
Coefficient of CSF no. 7 is -6.29564079E-02
Occupation and spin coupling
1 2 4 6
2 2 2 2
Coefficient of CSF no. 18 is -5.27174294E-02
Occupation and spin coupling
1 3 4 7
2 2 2 2
Coefficient of CSF no. 632 is -7.48270358E-02
Occupation and spin coupling
1 2 3 4 5 6
2 2 1 -1 1 -1
Norm of printed CI vector .. 0.97744462E+00
CI coefficients.
Magnitude of CI coefficients
==============================
( Ranges are relative to norm of vector : 1.00E+00 )
10- 1 to 10- 0 1 0.96060330E+00 0.96060330E+00
10- 2 to 10- 1 33 0.38154996E-01 0.99875830E+00
10- 3 to 10- 2 92 0.11926744E-02 0.99995097E+00
10- 4 to 10- 3 228 0.48702679E-04 0.99999967E+00
10- 5 to 10- 4 108 0.32669168E-06 0.10000000E+01
10- 6 to 10- 5 28 0.92540671E-09 0.10000000E+01
10- 7 to 10- 6 2 0.11282726E-11 0.10000000E+01
Number of coefficients less than 10^-11 times norm is 1272
>>>> Total CPU time used in SIRIUS : 2.26 seconds
>>>> Total wall time used in SIRIUS : 8.33 seconds
Date and time (DEC) : Fri Aug 29 15:19:58 2003
Host name : columbus0.rl.ac.uk
- End of Wave Function Section
>>>> Total CPU time used in DALTON: 2.39 seconds
>>>> Total wall time used in DALTON: 8.92 seconds
Date and time (DEC) : Fri Aug 29 15:19:58 2003
Host name : columbus0.rl.ac.uk
Output file (gzipped) h2o.out can be downloaded here. |