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Dalton input/output files on NeolithWarning! The input files are formatted.
Input file: xxxx.dal **DALTON INPUT .RUN WAVE FUNCTION .PARALLEL **WAVE FUNCTION .HF *END OF
Input file: yyyy.mol
BASIS
cc-pVDZ
Thiophene
----------
3 2 X Y A
16.0 1
S 0.000000 0.000000 1.198638
6.0 2
C 0.000000 1.243024 -0.010683
C 0.000000 0.715224 -1.272668
1.0 2
H 0.000000 1.319531 -2.173349
H 0.000000 2.283992 0.284349
Output file: xxxx_yyyy.out
******************************************************************
*********** DALTON - An electronic structure program ***********
******************************************************************
This is output from DALTON (Release 2.0 rev. 0, Mar. 2005)
Celestino Angeli, University of Ferrara, Italy
Keld L. Bak, UNI-C, Denmark
Vebjoern Bakken, University of Oslo, Norway
Ove Christiansen, Aarhus University, Denmark
Renzo Cimiraglia, University of Ferrara, Italy
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
Trygve Helgaker, University of Oslo, Norway
Hinne Hettema, University of Auckland, New Zealand
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark
Dan Jonsson, KTH Stockholm, Sweden
Poul Joergensen, Aarhus University, Denmark
Sheela Kirpekar, SDU - Odense University, Denmark
Wim Klopper, University of Karlsruhe, Germany
Rika Kobayashi, ANU Supercomputer Facility, Australia
Henrik Koch, University of Trondheim, Norway
Andrea Ligabue, University of Modena, Italy
Ola B. Lutnaes, University of Oslo, Norway
Kurt V. Mikkelsen, University of Copenhagen, Denmark
Patrick Norman, University of Linkoeping, Sweden
Jeppe Olsen, Aarhus University, Denmark
Martin J. Packer, University of Sheffield, UK
Thomas B. Pedersen, University of Lund, Sweden
Zilvinas Rinkevicius, KTH Stockholm, Sweden
Elias Rudberg, KTH Stockholm, Sweden
Torgeir A. Ruden, University of Oslo, Norway
Kenneth Ruud, University of Tromsoe, Norway
Pawel Salek, KTH Stockholm, Sweden
Alfredo Sanchez de Meras, University of Valencia, Spain
Trond Saue, University of Strasbourg, France
Stephan P. A. Sauer, University of Copenhagen, Denmark
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Sweden
K. O. Sylvester-Hvid, University of Copenhagen, Denmark
Peter R. Taylor, University of Warwick, UK
Olav Vahtras, KTH Stockholm, Sweden
David J. Wilson, University of Oslo, Norway
Hans Agren, KTH Stockholm, Sweden
---------------------------------------------------------------------
NOTE:
This is an experimental code for the evaluation of molecular
properties using (MC)SCF and CC 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 licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://www.kjemi.uio.no/software/dalton"
for further information.
If results obtained with this code are published,
an appropriate citation would be:
"Dalton, a molecular electronic structure program, Release 2.0
(2005), see http://www.kjemi.uio.no/software/dalton/dalton.html"
Date and time (Linux) : Thu Sep 20 11:20:11 2007
Host name : n187
<<<<<<<<<< OUTPUT FROM GENERAL INPUT PROCESSING >>>>>>>>>>
Default print level: 0
Parallel calculation using MPI
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
-----------
Thiophene
----------
Coordinates are entered in Angstroms and converted to atomic units.
- Conversion factor : 1 bohr = 0.52917721 A
Used basis set file for basis set for elements with Z = 16 :
"/software/apps/dalton/2.0/dalton/basis/cc-pVDZ"
Used basis set file for basis set for elements with Z = 6 :
"/software/apps/dalton/2.0/dalton/basis/cc-pVDZ"
Used basis set file for basis set for elements with Z = 1 :
"/software/apps/dalton/2.0/dalton/basis/cc-pVDZ"
Symmetry Operations
-------------------
Symmetry operations: 2
SYMGRP:Point group information
------------------------------
Point group: 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
Isotopic Masses
---------------
S 31.972072
C 1 12.000000
C 2 12.000000
C 1 12.000000
C 2 12.000000
H 1 1.007825
H 2 1.007825
H 1 1.007825
H 2 1.007825
Total mass: 84.003372 amu
Natural abundance: 90.853 %
Center-of-mass coordinates (A): 0.000000 0.000000 0.083571
Atoms and basis sets
--------------------
Number of atom types: 3
Total number of atoms: 9
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
S 1 16 41 18 [12s8p1d|4s3p1d]
C 2 6 26 14 [9s4p1d|3s2p1d]
C 2 6 26 14 [9s4p1d|3s2p1d]
H 2 1 7 5 [4s1p|2s1p]
H 2 1 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 9 44 173 94
----------------------------------------------------------------------
Spherical harmonic basis used.
Threshold for integrals: 1.00D-15
Cartesian Coordinates
---------------------
Total number of coordinates: 27
1 S x 0.0000000000
2 y 0.0000000000
3 z 2.2650975537
4 C 1 x 0.0000000000
5 y 2.3489749379
6 z -0.0201879443
7 C 2 x 0.0000000000
8 y -2.3489749379
9 z -0.0201879443
10 C 1 x 0.0000000000
11 y 1.3515774844
12 z -2.4049939794
13 C 2 x 0.0000000000
14 y -1.3515774844
15 z -2.4049939794
16 H 1 x 0.0000000000
17 y 2.4935522152
18 z -4.1070344034
19 H 2 x 0.0000000000
20 y -2.4935522152
21 z -4.1070344034
22 H 1 x 0.0000000000
23 y 4.3161193721
24 z 0.5373417365
25 H 2 x 0.0000000000
26 y -4.3161193721
27 z 0.5373417365
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 9 5 9 4
Symmetry A1 ( 1)
1 S z 3
2 C y [ 5 - 8 ]/2
3 C z [ 6 + 9 ]/2
4 C y [ 11 - 14 ]/2
5 C z [ 12 + 15 ]/2
6 H y [ 17 - 20 ]/2
7 H z [ 18 + 21 ]/2
8 H y [ 23 - 26 ]/2
9 H z [ 24 + 27 ]/2
Symmetry B1 ( 2)
10 S x 1
11 C x [ 4 + 7 ]/2
12 C x [ 10 + 13 ]/2
13 H x [ 16 + 19 ]/2
14 H x [ 22 + 25 ]/2
Symmetry B2 ( 3)
15 S y 2
16 C y [ 5 + 8 ]/2
17 C z [ 6 - 9 ]/2
18 C y [ 11 + 14 ]/2
19 C z [ 12 - 15 ]/2
20 H y [ 17 + 20 ]/2
21 H z [ 18 - 21 ]/2
22 H y [ 23 + 26 ]/2
23 H z [ 24 - 27 ]/2
Symmetry A2 ( 4)
24 C x [ 4 - 7 ]/2
25 C x [ 10 - 13 ]/2
26 H x [ 16 - 19 ]/2
27 H x [ 22 - 25 ]/2
Interatomic separations (in Angstroms):
---------------------------------------
S C 1 C 2 C 1 C 2 H 1
------ ------ ------ ------ ------ ------
S : 0.000000
C 1: 1.734234 0.000000
C 2: 1.734234 2.486048 0.000000
C 1: 2.572722 1.367910 2.329666 0.000000
C 2: 2.572722 2.329666 1.367910 1.430448 0.000000
H 1: 3.620975 2.164019 3.353179 1.084626 2.225186 0.000000
H 2: 3.620975 3.353179 2.164019 2.225186 1.084626 2.639062
H 1: 2.460192 1.081970 3.539334 2.210279 3.379290 2.640164
H 2: 2.460192 3.539334 1.081970 3.379290 2.210279 4.361841
H 2 H 1 H 2
------ ------ ------
H 2: 0.000000
H 1: 4.361841 0.000000
H 2: 2.640164 4.567984 0.000000
Max interatomic separation is 4.5680 Angstroms
between atoms "H 2" and "H 1".
Bond distances (angstroms):
---------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: C 1 S 1.734234
bond distance: C 2 S 1.734234
bond distance: C 1 C 1 1.367910
bond distance: C 2 C 2 1.367910
bond distance: C 2 C 1 1.430448
bond distance: H 1 C 1 1.084626
bond distance: H 2 C 2 1.084626
bond distance: H 1 C 1 1.081970
bond distance: H 2 C 2 1.081970
Bond angles (degrees):
----------------------
atom 1 atom 2 atom 3 angle
------ ------ ------ -----
bond angle: C 1 S C 2 91.575
bond angle: S C 1 C 1 111.516
bond angle: S C 1 H 1 119.964
bond angle: C 1 C 1 H 1 128.520
bond angle: S C 2 C 2 111.516
bond angle: S C 2 H 2 119.964
bond angle: C 2 C 2 H 2 128.520
bond angle: C 1 C 1 C 2 112.696
bond angle: C 1 C 1 H 1 123.444
bond angle: C 2 C 1 H 1 123.859
bond angle: C 2 C 2 C 1 112.696
bond angle: C 2 C 2 H 2 123.444
bond angle: C 1 C 2 H 2 123.859
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 63.384149 0.000000 0.000000 1.000000
IB 94.329982 0.000000 1.000000 0.000000
IC 157.714131 1.000000 0.000000 0.000000
Rotational constants
--------------------
The molecule is planar.
A B C
7973.2711 5357.5650 3204.3990 MHz
0.265960 0.178709 0.106887 cm-1
Nuclear repulsion energy : 201.738122187429
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 37 14 32 11
Symmetry A1 ( 1)
1 S 1s 1
2 S 1s 2
3 S 1s 3
4 S 1s 4
5 S 2pz 7
6 S 2pz 10
7 S 2pz 13
8 S 3d0 16
9 S 3d2+ 18
10 C 1s 19 + 20
11 C 1s 21 + 22
12 C 1s 23 + 24
13 C 2py 27 - 28
14 C 2pz 29 + 30
15 C 2py 33 - 34
16 C 2pz 35 + 36
17 C 3d1- 39 - 40
18 C 3d0 41 + 42
19 C 3d2+ 45 + 46
20 C 1s 47 + 48
21 C 1s 49 + 50
22 C 1s 51 + 52
23 C 2py 55 - 56
24 C 2pz 57 + 58
25 C 2py 61 - 62
26 C 2pz 63 + 64
27 C 3d1- 67 - 68
28 C 3d0 69 + 70
29 C 3d2+ 73 + 74
30 H 1s 75 + 76
31 H 1s 77 + 78
32 H 2py 81 - 82
33 H 2pz 83 + 84
34 H 1s 85 + 86
35 H 1s 87 + 88
36 H 2py 91 - 92
37 H 2pz 93 + 94
Symmetry B1 ( 2)
38 S 2px 5
39 S 2px 8
40 S 2px 11
41 S 3d1+ 17
42 C 2px 25 + 26
43 C 2px 31 + 32
44 C 3d2- 37 - 38
45 C 3d1+ 43 + 44
46 C 2px 53 + 54
47 C 2px 59 + 60
48 C 3d2- 65 - 66
49 C 3d1+ 71 + 72
50 H 2px 79 + 80
51 H 2px 89 + 90
Symmetry B2 ( 3)
52 S 2py 6
53 S 2py 9
54 S 2py 12
55 S 3d1- 15
56 C 1s 19 - 20
57 C 1s 21 - 22
58 C 1s 23 - 24
59 C 2py 27 + 28
60 C 2pz 29 - 30
61 C 2py 33 + 34
62 C 2pz 35 - 36
63 C 3d1- 39 + 40
64 C 3d0 41 - 42
65 C 3d2+ 45 - 46
66 C 1s 47 - 48
67 C 1s 49 - 50
68 C 1s 51 - 52
69 C 2py 55 + 56
70 C 2pz 57 - 58
71 C 2py 61 + 62
72 C 2pz 63 - 64
73 C 3d1- 67 + 68
74 C 3d0 69 - 70
75 C 3d2+ 73 - 74
76 H 1s 75 - 76
77 H 1s 77 - 78
78 H 2py 81 + 82
79 H 2pz 83 - 84
80 H 1s 85 - 86
81 H 1s 87 - 88
82 H 2py 91 + 92
83 H 2pz 93 - 94
Symmetry A2 ( 4)
84 S 3d2- 14
85 C 2px 25 - 26
86 C 2px 31 - 32
87 C 3d2- 37 + 38
88 C 3d1+ 43 - 44
89 C 2px 53 - 54
90 C 2px 59 - 60
91 C 3d2- 65 + 66
92 C 3d1+ 71 - 72
93 H 2px 79 - 80
94 H 2px 89 - 90
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 HUCKEL is 0.02 seconds
>>> Time used in ONEDRV is 0.02 seconds
>>> Time used in GABGEN is 0.03 seconds
>>>> Total CPU time used in HERMIT: 0.09 seconds
>>>> Total wall time used in HERMIT: 0.00 seconds
- End of Integral Section
Starting in Wave Function Section -
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 15 4 12 2
Huckel EHT eigenvalues for symmetry : 1
-92.030732 -11.709104 -11.539506 -9.156434 -6.694752
-2.386296 -1.617516 -1.184660 -0.904907 -0.536476
-0.395902 0.156508 0.225292 0.286012 0.389459
Huckel EHT eigenvalues for symmetry : 2
-6.683110 -0.997966 -0.445535 -0.135818
Huckel EHT eigenvalues for symmetry : 3
-11.577613 -11.493736 -6.694204 -1.732428 -1.106713
-0.548707 -0.539322 0.065790 0.140355 0.184583
0.304045 0.419215
Huckel EHT eigenvalues for symmetry : 4
-0.490272 -0.084430
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Sep 20 11:20:11 2007
Host name : n187
Title lines from integral program:
Thiophene
----------
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
Restricted, closed shell Hartree-Fock calculation.
Fock matrices are calculated directly and in parallel
without use of integrals on disk.
Initial molecular orbitals are obtained according to
".MOSTART HUCKEL" input option.
Wave function specification
============================
Number of closed shell electrons 44
Number of electrons in active shells 0
Total charge of the molecule 0
Number of active orbitals 0
Total number of orbitals 94
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 37 14 32 11
Number of basis functions 37 14 32 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from Huckel guess.
-- Initial occupation of symmetries is : --
Occupied SCF orbitals 11 3 7 1
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 15
Threshold for SCF convergence 1.00D-06
>>>>> DIIS optimization of Hartree-Fock <<<<<
C1-DIIS algorithm; max error vectors = 10
Automatic occupation of symmetries with 44 electrons.
Iter Total energy Error norm Delta(E) HF occupation
-----------------------------------------------------------------------------
Screening settings in next iteration (IFTHRS/DIFDEN) 7 T
1 -550.463145998072 5.43D+00 -5.50D+02 11 3 7 1
Screening settings in next iteration (IFTHRS/DIFDEN) 7 T
2 -551.250192372779 9.31D-01 -7.87D-01 11 3 7 1
Screening settings in next iteration (IFTHRS/DIFDEN) 9 F
3 -551.305190482542 4.51D-01 -5.50D-02 11 3 7 1
Screening settings in next iteration (IFTHRS/DIFDEN) 9 T
4 -551.319277523596 7.43D-02 -1.41D-02 11 3 7 1
Screening settings in next iteration (IFTHRS/DIFDEN) 9 T
5 -551.320518809140 3.31D-02 -1.24D-03 11 3 7 1
Screening settings in next iteration (IFTHRS/DIFDEN) 9 T
6 -551.320755308476 1.33D-02 -2.36D-04 11 3 7 1
Screening settings in next iteration (IFTHRS/DIFDEN) 11 F
7 -551.320831359948 3.29D-03 -7.61D-05 11 3 7 1
Screening settings in next iteration (IFTHRS/DIFDEN) 11 T
8 -551.320835194127 1.00D-03 -3.83D-06 11 3 7 1
Screening settings in next iteration (IFTHRS/DIFDEN) 14 F
9 -551.320835348877 3.84D-04 -1.55D-07 11 3 7 1
Screening settings in next iteration (IFTHRS/DIFDEN) 14 T
10 -551.320835365541 5.82D-05 -1.67D-08 11 3 7 1
Screening settings in next iteration (IFTHRS/DIFDEN) 14 T
11 -551.320835366311 1.63D-05 -7.70D-10 11 3 7 1
Screening settings in next iteration (IFTHRS/DIFDEN) 14 T
12 -551.320835366356 3.44D-06 -4.48D-11 11 3 7 1
Screening settings in next iteration (IFTHRS/DIFDEN) 14 T
13 -551.320835366358 5.67D-07 -1.59D-12 11 3 7 1
DIIS converged in 13 iterations !
*** RHF orbital energy analysis ***
Only the five lowest virtual orbital energies printed in each symmetry.
Number of electrons : 44
Orbital occupations : 11 3 7 1
Hartree-Fock orbital energies, symmetry 1
-91.97838984 -11.26685238 -11.24381962 -8.98180553 -6.66235468
-1.16668473 -0.98169704 -0.76577890 -0.69345083 -0.54798273
-0.47035800 0.19222517 0.23250879 0.28352442 0.40941672
0.54325358
Hartree-Fock orbital energies, symmetry 2
-6.66052560 -0.51763609 -0.34340533 0.12473266 0.67613476
0.69658336 0.80196829 0.84277608
Hartree-Fock orbital energies, symmetry 3
-11.26688044 -11.24286305 -6.66337073 -0.98249882 -0.74726006
-0.57430088 -0.52219012 0.19284753 0.23161804 0.26207580
0.44010414 0.58850472
Hartree-Fock orbital energies, symmetry 4
-0.32573717 0.22017647 0.72228971 0.80429277 0.86753485
1.28072876
E(LUMO) : 0.12473266 au (symmetry 2)
- E(HOMO) : -0.32573717 au (symmetry 4)
------------------------------------------
gap : 0.45046983 au
>>> FINAL RESULTS FROM SIRIUS <<<
Spin multiplicity: 1
Spatial symmetry: 1
Total charge of molecule: 0
Final HF energy: -551.320835366358
Nuclear repulsion: 201.738122187429
Electronic energy: -753.058957553786
Final gradient norm: 0.000000567025
Date and time (Linux) : Thu Sep 20 11:20:14 2007
Host name : n187
Molecular orbitals for symmetry species 1
Orbital 1 2 3 4 5 6 7
1 S 1s 1.0000 0.0000 0.0000 0.0004 0.0000 0.0003 0.0002
2 S 1s 0.0002 -0.0002 -0.0002 1.0033 0.0058 -0.0034 -0.0023
3 S 1s 0.0004 -0.0006 -0.0004 0.0085 -0.0026 0.4248 0.6418
4 S 1s -0.0008 0.0033 0.0004 -0.0152 0.0013 -0.0734 -0.0607
5 S 2pz -0.0001 -0.0001 0.0000 -0.0066 1.0000 0.0073 0.0045
6 S 2pz 0.0000 -0.0003 0.0001 -0.0030 -0.0005 -0.1485 -0.0752
7 S 2pz 0.0003 -0.0010 -0.0001 0.0070 0.0003 0.0572 0.0294
8 S 3d0 0.0000 -0.0002 0.0001 -0.0002 -0.0006 0.0158 0.0016
9 S 3d2+ 0.0000 0.0002 -0.0001 0.0002 0.0000 -0.0164 -0.0165
10 C 1s 0.0000 0.7078 -0.0212 -0.0004 0.0001 -0.0118 -0.0031
11 C 1s -0.0001 0.0057 -0.0008 -0.0011 -0.0004 0.3815 0.0784
12 C 1s 0.0003 -0.0073 0.0024 0.0048 0.0009 -0.1059 -0.0019
13 C 2py 0.0000 -0.0001 0.0000 0.0002 0.0004 -0.1108 -0.0331
14 C 2pz 0.0000 0.0004 0.0001 -0.0001 -0.0002 -0.0344 0.2023
15 C 2py -0.0002 0.0012 -0.0007 -0.0025 -0.0008 0.0335 -0.0089
16 C 2pz 0.0001 0.0000 -0.0010 0.0019 -0.0003 0.0110 -0.0636
17 C 3d1- 0.0000 0.0004 -0.0001 0.0006 0.0002 -0.0021 -0.0227
18 C 3d0 0.0000 0.0000 -0.0001 -0.0001 -0.0001 0.0087 -0.0016
19 C 3d2+ 0.0000 -0.0004 0.0002 0.0003 -0.0001 -0.0090 -0.0049
20 C 1s 0.0000 0.0206 0.7077 -0.0003 0.0000 -0.0127 0.0153
21 C 1s -0.0001 -0.0006 0.0060 -0.0010 -0.0001 0.3818 -0.4208
22 C 1s 0.0000 0.0022 -0.0063 0.0012 -0.0006 -0.1238 0.0911
23 C 2py 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0598 0.0957
24 C 2pz 0.0000 0.0000 0.0000 -0.0003 -0.0001 0.1029 0.0275
25 C 2py 0.0000 0.0000 -0.0003 0.0005 0.0000 0.0192 -0.0170
26 C 2pz 0.0000 0.0011 -0.0009 0.0003 -0.0003 -0.0394 -0.0235
27 C 3d1- 0.0000 0.0001 -0.0001 0.0000 0.0000 0.0025 -0.0030
28 C 3d0 0.0000 -0.0002 0.0003 0.0000 -0.0001 0.0047 0.0072
29 C 3d2+ 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0093 0.0146
30 H 1s 0.0000 0.0002 -0.0006 -0.0002 0.0000 0.0757 -0.1647
31 H 1s 0.0000 0.0003 0.0011 0.0002 -0.0001 -0.0384 0.0675
32 H 2py 0.0000 -0.0001 0.0002 0.0000 0.0000 -0.0041 0.0095
33 H 2pz 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0067 -0.0101
34 H 1s 0.0000 -0.0008 0.0002 -0.0004 -0.0001 0.0790 0.0521
35 H 1s 0.0001 0.0011 0.0002 0.0009 0.0003 -0.0388 -0.0178
36 H 2py 0.0000 0.0004 -0.0001 0.0000 0.0001 -0.0077 -0.0054
37 H 2pz 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0018 0.0028
Orbital 8 9 10 11
1 S 1s 0.0000 0.0008 -0.0006 0.0026
2 S 1s -0.0011 0.0041 -0.0026 0.0132
3 S 1s -0.4252 -0.1932 0.1375 -0.2328
4 S 1s -0.0340 -0.0563 0.0562 -0.1638
5 S 2pz 0.0009 0.0036 -0.0007 0.0047
6 S 2pz -0.0578 -0.2096 0.0534 -0.7886
7 S 2pz 0.0123 0.0492 -0.0041 0.0645
8 S 3d0 -0.0053 0.0291 0.0167 0.0181
9 S 3d2+ -0.0072 0.0053 0.0193 -0.0360
10 C 1s -0.0081 0.0023 0.0016 0.0010
11 C 1s 0.3713 0.0240 -0.0134 0.0782
12 C 1s -0.0484 -0.0174 -0.0092 0.0169
13 C 2py 0.2083 -0.2598 -0.1800 -0.1651
14 C 2pz -0.0907 -0.1531 -0.2592 0.2671
15 C 2py -0.0689 0.0532 0.0311 0.0242
16 C 2pz 0.0325 0.0406 0.0366 -0.0539
17 C 3d1- 0.0086 0.0078 -0.0110 -0.0218
18 C 3d0 0.0023 -0.0039 0.0155 -0.0066
19 C 3d2+ -0.0012 -0.0071 0.0106 -0.0104
20 C 1s 0.0024 0.0044 -0.0019 0.0005
21 C 1s -0.1437 -0.0489 -0.0339 -0.1010
22 C 1s 0.0275 -0.0198 -0.0140 -0.0094
23 C 2py 0.2386 -0.1286 0.5451 0.0796
24 C 2pz 0.1850 0.3611 0.0687 -0.2109
25 C 2py -0.0524 0.0365 -0.1155 -0.0124
26 C 2pz -0.0555 -0.0932 -0.0225 0.0221
27 C 3d1- 0.0077 -0.0046 -0.0030 -0.0075
28 C 3d0 0.0085 0.0044 0.0210 0.0100
29 C 3d2+ 0.0081 0.0002 0.0141 0.0053
30 H 1s -0.0941 -0.3518 0.2425 0.1889
31 H 1s 0.0310 0.1200 -0.0620 -0.0409
32 H 2py 0.0058 0.0108 0.0023 -0.0024
33 H 2pz -0.0026 -0.0143 0.0124 0.0044
34 H 1s 0.3391 -0.2402 -0.2743 -0.0533
35 H 1s -0.1255 0.0873 0.0735 0.0038
36 H 2py -0.0189 0.0135 0.0091 0.0010
37 H 2pz -0.0076 0.0018 0.0005 0.0071
Molecular orbitals for symmetry species 2
Orbital 1 2 3
1 S 2px 0.9999 -0.0033 0.0018
2 S 2px -0.0021 0.5090 -0.7389
3 S 2px 0.0010 -0.0502 -0.0513
4 S 3d1+ -0.0003 -0.0392 0.0080
5 C 2px 0.0001 0.3350 0.0536
6 C 2px -0.0001 -0.0180 -0.0029
7 C 3d2- 0.0000 -0.0201 0.0046
8 C 3d1+ 0.0000 -0.0030 -0.0315
9 C 2px 0.0000 0.3197 0.3858
10 C 2px 0.0000 -0.0287 0.0254
11 C 3d2- 0.0000 -0.0075 -0.0144
12 C 3d1+ 0.0000 0.0169 0.0060
13 H 2px 0.0000 0.0079 0.0099
14 H 2px 0.0000 0.0083 0.0014
Molecular orbitals for symmetry species 3
Orbital 1 2 3 4 5 6 7
1 S 2py 0.0001 0.0000 1.0002 -0.0063 0.0069 0.0005 -0.0053
2 S 2py 0.0004 -0.0001 0.0014 0.1812 -0.3152 -0.1217 0.6072
3 S 2py 0.0004 0.0001 -0.0011 -0.0577 0.0968 0.0342 -0.1313
4 S 3d1- 0.0002 0.0000 -0.0008 -0.0415 0.0453 0.0329 -0.0733
5 C 1s 0.7078 -0.0207 0.0000 -0.0161 0.0058 -0.0013 0.0005
6 C 1s 0.0058 -0.0005 0.0006 0.5059 -0.2131 -0.1198 -0.0427
7 C 1s -0.0073 0.0022 -0.0019 -0.0969 -0.0181 -0.0250 0.0474
8 C 2py -0.0002 0.0000 -0.0002 -0.0147 -0.0875 0.3737 -0.2905
9 C 2pz 0.0005 0.0000 0.0003 -0.0873 -0.2813 0.2054 0.2985
10 C 2py 0.0012 -0.0008 0.0012 -0.0263 0.0557 -0.0559 0.0270
11 C 2pz 0.0004 -0.0008 0.0001 0.0201 0.0678 -0.0274 -0.0500
12 C 3d1- 0.0004 -0.0002 -0.0001 0.0039 0.0065 -0.0019 -0.0243
13 C 3d0 0.0000 -0.0001 0.0000 0.0123 0.0049 -0.0051 0.0155
14 C 3d2+ -0.0003 0.0003 0.0001 -0.0047 0.0069 -0.0017 0.0043
15 C 1s 0.0203 0.7081 -0.0001 -0.0111 -0.0099 -0.0032 -0.0015
16 C 1s -0.0003 0.0067 -0.0003 0.3261 0.3558 -0.0296 0.0579
17 C 1s 0.0019 -0.0099 0.0026 -0.1056 0.0017 0.0527 -0.0172
18 C 2py 0.0000 0.0000 0.0000 0.1410 0.1655 0.0370 0.0040
19 C 2pz -0.0001 0.0000 0.0001 0.1198 -0.0677 -0.3757 -0.2271
20 C 2py 0.0006 0.0016 -0.0010 -0.0378 -0.0801 0.0047 0.0136
21 C 2pz 0.0014 -0.0014 0.0011 -0.0353 0.0480 0.1158 0.0295
22 C 3d1- 0.0003 -0.0004 0.0000 0.0123 -0.0043 -0.0215 -0.0292
23 C 3d0 -0.0002 0.0004 0.0001 0.0157 0.0078 -0.0099 0.0082
24 C 3d2+ 0.0001 -0.0006 0.0000 0.0045 0.0018 -0.0070 0.0067
25 H 1s 0.0004 -0.0010 0.0000 0.1279 0.3173 0.3249 0.2536
26 H 1s 0.0000 0.0008 0.0004 -0.0563 -0.1023 -0.0823 -0.0603
27 H 2py -0.0001 0.0003 0.0000 -0.0037 -0.0087 -0.0110 -0.0058
28 H 2pz 0.0001 -0.0005 0.0000 0.0110 0.0159 0.0059 0.0050
29 H 1s -0.0008 0.0004 0.0000 0.1987 -0.2493 0.3425 -0.2497
30 H 1s 0.0009 0.0000 -0.0002 -0.0789 0.0847 -0.1065 0.0638
31 H 2py 0.0004 -0.0002 -0.0001 -0.0146 0.0133 -0.0138 0.0069
32 H 2pz 0.0000 0.0000 0.0000 -0.0049 0.0012 -0.0023 0.0081
Molecular orbitals for symmetry species 4
Orbital 1
1 S 3d2- 0.0601
2 C 2px 0.5084
3 C 2px 0.0605
4 C 3d2- -0.0131
5 C 3d1+ -0.0093
6 C 2px 0.3198
7 C 2px 0.0240
8 C 3d2- 0.0210
9 C 3d1+ 0.0227
10 H 2px 0.0083
11 H 2px 0.0130
>>>> Total CPU time used in SIRIUS : 2.47 seconds
>>>> Total wall time used in SIRIUS : 3.00 seconds
Date and time (Linux) : Thu Sep 20 11:20:14 2007
Host name : n187
- End of Wave Function Section
>>>> Total CPU time used in DALTON: 2.56 seconds
>>>> Total wall time used in DALTON: 3.00 seconds
Date and time (Linux) : Thu Sep 20 11:20:14 2007
Host name : n187
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