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|
************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON (Release Dalton2013 patch 0)
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, 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://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen,
J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi,
H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig,
H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema,
E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi,
B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen,
J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper,
S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp,
K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo,
K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen,
P. Norman, J. Olsen, J. M. H. Olsen, A. Osted,
M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi,
S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin,
P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue,
S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov,
A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor,
A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen,
L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson,
M. Ziolkowski and H. Aagren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2013. (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release DALTON2013.1 (2013), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, KTH Stockholm, Sweden (DALTON installation and execution frameworks)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (PE-MP2/SOPPA, TDA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding, PE library, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (QM/MM, PE-CC)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sun May 31 21:21:25 2015
Host name : wn684
* Work memory size : 207360000 = 1.545 gigabytes.
* Directories for basis set searches:
1) /home/langner
2) /usr/local/dalton/intel-13.1/2013/dalton/basis
Compilation information
-----------------------
Who compiled | root
Host | supernova.services.kdm.wcss.pl
System | Linux-2.6.18-348.3.1.el5
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | OFF
MPI | ON
Fortran compiler | /usr/local/openmpi/intel-13.1/1.6.5/bin/mpif90
C compiler | /usr/local/openmpi/intel-13.1/1.6.5/bin/mpicc
C++ compiler | /usr/local/openmpi/intel-13.1/1.6.5/bin/mpicxx
C++ compiler version | unknown
Static linking | OFF
Last Git revision | 653a3c9fdcde6b463c7e208ddf10abd66f7c54f6
Configuration time | 2014-01-15 11:00:36.908921
* Sequential calculation using 1 CPU
Content of the .dal input file
----------------------------------
BASIS
aug-cc-pVQZ
Carbon atom
AtomTypes=1 Angstrom
Charge=6.0 Atoms=1
C 0.0 0.0 0.0
**DALTON
.RUN WAVE FUNCTIONS
*MOLBAS
.PRINT
2
**WAVE FUNCTIONS
.HF
**END OF
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
Changes of defaults for *MOLBAS:
--------------------------------
Print level in molecule setup (READIN): 2
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
Basis set 1 is "aug-cc-pVQZ" from the basis set library.
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: Carbon atom
2:
------------------------------------------------------------------------
Coordinates are entered in Angstrom and converted to atomic units.
- Conversion factor : 1 bohr = 0.52917721 A
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
Trying file: "/home/langner/aug-cc-pVQZ"
Trying file: "/usr/local/dalton/intel-13.1/2013/dalton/basis/aug-cc-pVQZ"
"/usr/local/dalton/intel-13.1/2013/dalton/basis/aug-cc-pVQZ"
Basis set file used for this atomic type with Z = 6 :
"/usr/local/dalton/intel-13.1/2013/dalton/basis/ano-4"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
- molecule centered at center of mass and rotated so
principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
6 : 0.00000000 0.00000000 0.00000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
Full point group is: D(oo,h)
Represented as: D2h
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
C 12.000000
Total mass: 12.000000 amu
Natural abundance: 98.900 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 1
Basis set used is "aug-cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 93 80 [13s7p4d3f2g|6s5p4d3f2g]
----------------------------------------------------------------------
total: 1 6.0000 93 80
----------------------------------------------------------------------
Spherical harmonic basis used.
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 3
C : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.0000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 0 1 1 0 1 0 0 0
Symmetry B3u ( 2)
1 C x 1
Symmetry B2u ( 3)
2 C y 2
Symmetry B1u ( 5)
3 C z 3
@ This is an atomic calculation.
Orbital exponents and contraction coefficients
----------------------------------------------
C 1s 1 33980.000000 0.0001 -0.0000 0.0000 0.0000 0.0000
0.0000
gen. cont. 2 5089.000000 0.0007 -0.0002 0.0000 0.0000 0.0000
0.0000
3 1157.000000 0.0037 -0.0008 0.0000 0.0000 0.0000
0.0000
4 326.600000 0.0154 -0.0033 0.0000 0.0000 0.0000
0.0000
5 106.100000 0.0529 -0.0115 0.0000 0.0000 0.0000
0.0000
6 38.110000 0.1470 -0.0342 0.0000 0.0000 0.0000
0.0000
7 14.750000 0.3056 -0.0772 0.0000 0.0000 0.0000
0.0000
8 6.035000 0.3993 -0.1415 0.0000 0.0000 0.0000
0.0000
9 2.530000 0.2171 -0.1180 0.0000 0.0000 0.0000
0.0000
10 0.735500 0.0159 0.2738 1.0000 0.0000 0.0000
0.0000
11 0.290500 -0.0031 0.5865 0.0000 1.0000 0.0000
0.0000
12 0.111100 0.0010 0.2854 0.0000 0.0000 1.0000
0.0000
13 0.041450 0.0000 0.0000 0.0000 0.0000 0.0000
1.0000
C 2px 14 34.510000 0.0054 0.0000 0.0000 0.0000 0.0000
gen. cont. 15 7.915000 0.0361 0.0000 0.0000 0.0000 0.0000
16 2.368000 0.1425 0.0000 0.0000 0.0000 0.0000
17 0.813200 0.3422 1.0000 0.0000 0.0000 0.0000
18 0.289000 0.4639 0.0000 1.0000 0.0000 0.0000
19 0.100700 0.2500 0.0000 0.0000 1.0000 0.0000
20 0.032180 0.0000 0.0000 0.0000 0.0000 1.0000
C 2py 21 34.510000 0.0054 0.0000 0.0000 0.0000 0.0000
gen. cont. 22 7.915000 0.0361 0.0000 0.0000 0.0000 0.0000
23 2.368000 0.1425 0.0000 0.0000 0.0000 0.0000
24 0.813200 0.3422 1.0000 0.0000 0.0000 0.0000
25 0.289000 0.4639 0.0000 1.0000 0.0000 0.0000
26 0.100700 0.2500 0.0000 0.0000 1.0000 0.0000
27 0.032180 0.0000 0.0000 0.0000 0.0000 1.0000
C 2pz 28 34.510000 0.0054 0.0000 0.0000 0.0000 0.0000
gen. cont. 29 7.915000 0.0361 0.0000 0.0000 0.0000 0.0000
30 2.368000 0.1425 0.0000 0.0000 0.0000 0.0000
31 0.813200 0.3422 1.0000 0.0000 0.0000 0.0000
32 0.289000 0.4639 0.0000 1.0000 0.0000 0.0000
33 0.100700 0.2500 0.0000 0.0000 1.0000 0.0000
34 0.032180 0.0000 0.0000 0.0000 0.0000 1.0000
C 3d2- 35 1.848000 1.0000 0.0000 0.0000 0.0000
seg. cont. 36 0.649000 0.0000 1.0000 0.0000 0.0000
37 0.228000 0.0000 0.0000 1.0000 0.0000
38 0.076600 0.0000 0.0000 0.0000 1.0000
C 3d1- 39 1.848000 1.0000 0.0000 0.0000 0.0000
seg. cont. 40 0.649000 0.0000 1.0000 0.0000 0.0000
41 0.228000 0.0000 0.0000 1.0000 0.0000
42 0.076600 0.0000 0.0000 0.0000 1.0000
C 3d0 43 1.848000 1.0000 0.0000 0.0000 0.0000
seg. cont. 44 0.649000 0.0000 1.0000 0.0000 0.0000
45 0.228000 0.0000 0.0000 1.0000 0.0000
46 0.076600 0.0000 0.0000 0.0000 1.0000
C 3d1+ 47 1.848000 1.0000 0.0000 0.0000 0.0000
seg. cont. 48 0.649000 0.0000 1.0000 0.0000 0.0000
49 0.228000 0.0000 0.0000 1.0000 0.0000
50 0.076600 0.0000 0.0000 0.0000 1.0000
C 3d2+ 51 1.848000 1.0000 0.0000 0.0000 0.0000
seg. cont. 52 0.649000 0.0000 1.0000 0.0000 0.0000
53 0.228000 0.0000 0.0000 1.0000 0.0000
54 0.076600 0.0000 0.0000 0.0000 1.0000
C 4f3- 55 1.419000 1.0000 0.0000 0.0000
seg. cont. 56 0.485000 0.0000 1.0000 0.0000
57 0.187000 0.0000 0.0000 1.0000
C 4f2- 58 1.419000 1.0000 0.0000 0.0000
seg. cont. 59 0.485000 0.0000 1.0000 0.0000
60 0.187000 0.0000 0.0000 1.0000
C 4f1- 61 1.419000 1.0000 0.0000 0.0000
seg. cont. 62 0.485000 0.0000 1.0000 0.0000
63 0.187000 0.0000 0.0000 1.0000
C 4f0 64 1.419000 1.0000 0.0000 0.0000
seg. cont. 65 0.485000 0.0000 1.0000 0.0000
66 0.187000 0.0000 0.0000 1.0000
C 4f1+ 67 1.419000 1.0000 0.0000 0.0000
seg. cont. 68 0.485000 0.0000 1.0000 0.0000
69 0.187000 0.0000 0.0000 1.0000
C 4f2+ 70 1.419000 1.0000 0.0000 0.0000
seg. cont. 71 0.485000 0.0000 1.0000 0.0000
72 0.187000 0.0000 0.0000 1.0000
C 4f3+ 73 1.419000 1.0000 0.0000 0.0000
seg. cont. 74 0.485000 0.0000 1.0000 0.0000
75 0.187000 0.0000 0.0000 1.0000
C 5g4- 76 1.011000 1.0000 0.0000
seg. cont. 77 0.424000 0.0000 1.0000
C 5g3- 78 1.011000 1.0000 0.0000
seg. cont. 79 0.424000 0.0000 1.0000
C 5g2- 80 1.011000 1.0000 0.0000
seg. cont. 81 0.424000 0.0000 1.0000
C 5g1- 82 1.011000 1.0000 0.0000
seg. cont. 83 0.424000 0.0000 1.0000
C 5g0 84 1.011000 1.0000 0.0000
seg. cont. 85 0.424000 0.0000 1.0000
C 5g1+ 86 1.011000 1.0000 0.0000
seg. cont. 87 0.424000 0.0000 1.0000
C 5g2+ 88 1.011000 1.0000 0.0000
seg. cont. 89 0.424000 0.0000 1.0000
C 5g3+ 90 1.011000 1.0000 0.0000
seg. cont. 91 0.424000 0.0000 1.0000
C 5g4+ 92 1.011000 1.0000 0.0000
seg. cont. 93 0.424000 0.0000 1.0000
Contracted Orbitals
-------------------
1 C 1s 1 2 3 4 5 6 7 8 9 10 11 12
2 C 1s 1 2 3 4 5 6 7 8 9 10 11 12
3 C 1s 10
4 C 1s 11
5 C 1s 12
6 C 1s 13
7 C 2px 14 15 16 17 18 19
8 C 2py 21 22 23 24 25 26
9 C 2pz 28 29 30 31 32 33
10 C 2px 17
11 C 2py 24
12 C 2pz 31
13 C 2px 18
14 C 2py 25
15 C 2pz 32
16 C 2px 19
17 C 2py 26
18 C 2pz 33
19 C 2px 20
20 C 2py 27
21 C 2pz 34
22 C 3d2- 35
23 C 3d1- 39
24 C 3d0 43
25 C 3d1+ 47
26 C 3d2+ 51
27 C 3d2- 36
28 C 3d1- 40
29 C 3d0 44
30 C 3d1+ 48
31 C 3d2+ 52
32 C 3d2- 37
33 C 3d1- 41
34 C 3d0 45
35 C 3d1+ 49
36 C 3d2+ 53
37 C 3d2- 38
38 C 3d1- 42
39 C 3d0 46
40 C 3d1+ 50
41 C 3d2+ 54
42 C 4f3- 55
43 C 4f2- 58
44 C 4f1- 61
45 C 4f0 64
46 C 4f1+ 67
47 C 4f2+ 70
48 C 4f3+ 73
49 C 4f3- 56
50 C 4f2- 59
51 C 4f1- 62
52 C 4f0 65
53 C 4f1+ 68
54 C 4f2+ 71
55 C 4f3+ 74
56 C 4f3- 57
57 C 4f2- 60
58 C 4f1- 63
59 C 4f0 66
60 C 4f1+ 69
61 C 4f2+ 72
62 C 4f3+ 75
63 C 5g4- 76
64 C 5g3- 78
65 C 5g2- 80
66 C 5g1- 82
67 C 5g0 84
68 C 5g1+ 86
69 C 5g2+ 88
70 C 5g3+ 90
71 C 5g4+ 92
72 C 5g4- 77
73 C 5g3- 79
74 C 5g2- 81
75 C 5g1- 83
76 C 5g0 85
77 C 5g1+ 87
78 C 5g2+ 89
79 C 5g3+ 91
80 C 5g4+ 93
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 20 11 11 8 11 8 8 3
Symmetry Ag ( 1)
1 C 1s 1
2 C 1s 2
3 C 1s 3
4 C 1s 4
5 C 1s 5
6 C 1s 6
7 C 3d0 24
8 C 3d2+ 26
9 C 3d0 29
10 C 3d2+ 31
11 C 3d0 34
12 C 3d2+ 36
13 C 3d0 39
14 C 3d2+ 41
15 C 5g0 67
16 C 5g2+ 69
17 C 5g4+ 71
18 C 5g0 76
19 C 5g2+ 78
20 C 5g4+ 80
Symmetry B3u( 2)
21 C 2px 7
22 C 2px 10
23 C 2px 13
24 C 2px 16
25 C 2px 19
26 C 4f1+ 46
27 C 4f3+ 48
28 C 4f1+ 53
29 C 4f3+ 55
30 C 4f1+ 60
31 C 4f3+ 62
Symmetry B2u( 3)
32 C 2py 8
33 C 2py 11
34 C 2py 14
35 C 2py 17
36 C 2py 20
37 C 4f3- 42
38 C 4f1- 44
39 C 4f3- 49
40 C 4f1- 51
41 C 4f3- 56
42 C 4f1- 58
Symmetry B1g( 4)
43 C 3d2- 22
44 C 3d2- 27
45 C 3d2- 32
46 C 3d2- 37
47 C 5g4- 63
48 C 5g2- 65
49 C 5g4- 72
50 C 5g2- 74
Symmetry B1u( 5)
51 C 2pz 9
52 C 2pz 12
53 C 2pz 15
54 C 2pz 18
55 C 2pz 21
56 C 4f0 45
57 C 4f2+ 47
58 C 4f0 52
59 C 4f2+ 54
60 C 4f0 59
61 C 4f2+ 61
Symmetry B2g( 6)
62 C 3d1+ 25
63 C 3d1+ 30
64 C 3d1+ 35
65 C 3d1+ 40
66 C 5g1+ 68
67 C 5g3+ 70
68 C 5g1+ 77
69 C 5g3+ 79
Symmetry B3g( 7)
70 C 3d1- 23
71 C 3d1- 28
72 C 3d1- 33
73 C 3d1- 38
74 C 5g3- 64
75 C 5g1- 66
76 C 5g3- 73
77 C 5g1- 75
Symmetry Au ( 8)
78 C 4f2- 43
79 C 4f2- 50
80 C 4f2- 57
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
Copy of .mol input
------------------
- as modified by symmetry addition module
--------------------------------------------------------------------------------
BASIS
aug-cc-pVQZ
Carbon atom
ATOMTYPES=1 GENERATORS=3 X Y Z
Charge= 6.00000 Atoms=1
C 0.000000000000000 0.000000000000000 0.000000000000000
--------------------------------------------------------------------------------
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Threshold for neglecting two-electron integrals: 1.00D-12
Number of two-electron integrals written: 497710 ( 9.5% )
Megabytes written: 5.702
>>> Time used in TWOINT is 0.22 seconds
>>>> Total CPU time used in HERMIT: 0.25 seconds
>>>> Total wall time used in HERMIT: 0.27 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 2 1 1 0 1 0 0 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-11.338400 -0.712100
Huckel EWMO eigenvalues for symmetry : 2
-0.406900
Huckel EWMO eigenvalues for symmetry : 3
-0.406900
Huckel EWMO eigenvalues for symmetry : 5
-0.406900
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sun May 31 21:21:26 2015
Host name : wn684
Title lines from ".mol" input file:
Carbon atom
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 EWMO " input option
Wave function specification
============================
@ For the wave function of type : >>> HF <<<
@ Number of closed shell electrons 6
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
Total number of symmetries 8
@ Reference state symmetry 1
Orbital specifications
======================
Abelian symmetry species All | 1 2 3 4 5 6 7 8
--- | --- --- --- --- --- --- --- ---
Total number of orbitals 80 | 20 11 11 8 11 8 8 3
Number of basis functions 80 | 20 11 11 8 11 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 3 | 2 1 0 0 0 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-05
>>>>> DIIS optimization of Hartree-Fock <<<<<
C1-DIIS algorithm; max error vectors = 5
Automatic occupation of symmetries with 6 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
(Precalculated two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -37.6013033959 2.84D-01 -3.76D+01 2 1 0 0 0 0 0 0
Virial theorem: -V/T = 1.998537
@ MULPOP C 0.00;
-----------------------------------------------------------------------------
@ 2 -37.6044153470 3.25D-02 -3.11D-03 2 1 0 0 0 0 0 0
Virial theorem: -V/T = 2.000326
@ MULPOP C 0.00;
-----------------------------------------------------------------------------
@ 3 -37.6045372240 5.51D-03 -1.22D-04 2 1 0 0 0 0 0 0
Virial theorem: -V/T = 1.999987
@ MULPOP C -0.00;
-----------------------------------------------------------------------------
@ 4 -37.6045424971 7.58D-04 -5.27D-06 2 1 0 0 0 0 0 0
Virial theorem: -V/T = 2.000036
@ MULPOP C -0.00;
-----------------------------------------------------------------------------
@ 5 -37.6045426438 1.21D-04 -1.47D-07 2 1 0 0 0 0 0 0
Virial theorem: -V/T = 2.000024
@ MULPOP C 0.00;
-----------------------------------------------------------------------------
@ 6 -37.6045426482 2.69D-05 -4.48D-09 2 1 0 0 0 0 0 0
Virial theorem: -V/T = 2.000024
@ MULPOP C 0.00;
-----------------------------------------------------------------------------
@ 7 -37.6045426484 4.16D-06 -1.76D-10 2 1 0 0 0 0 0 0
@ *** DIIS converged in 7 iterations !
@ Converged SCF energy, gradient: -37.604542648421 4.16D-06
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the five lowest virtual orbital energies printed in each symmetry.
Number of electrons : 6
Orbital occupations : 2 1 0 0 0 0 0 0
Sym Hartree-Fock orbital energies
1 -11.36498922 -0.72563000 0.08341912 0.23237408 0.24541769
0.50320715 0.77566961
2 -0.35843011 0.08990044 0.44533133 0.76226447 0.77742614
1.60860595
3 0.01885795 0.10824449 0.46396822 0.74414457 0.77356833
4 0.24164035 0.79114481 2.11833447 2.15082179 2.23152605
5 0.01885795 0.10824449 0.46396822 0.74414457 0.77356833
6 0.24164035 0.79114481 2.11833447 2.15082179 2.23152605
7 0.23237408 0.77566961 2.08998945 2.13862771 2.19726968
8 0.76226447 2.28314353 6.47304753
E(LUMO) : 0.01885795 au (symmetry 5)
- E(HOMO) : -0.35843011 au (symmetry 2)
------------------------------------------
gap : 0.37728806 au
>>> Writing SIRIFC interface file <<<
>>>> CPU and wall time for SCF : 0.083 0.097
.-----------------------------------.
| >>> Final results from SIRIUS <<< |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1
@ Total charge of molecule: 0
@ Final HF energy: -37.604542648421
@ Nuclear repulsion: 0.000000000000
@ Electronic energy: -37.604542648421
@ Final gradient norm: 0.000004158721
Date and time (Linux) : Sun May 31 21:21:26 2015
Host name : wn684
(Only coefficients >0.0100 are printed.)
Molecular orbitals for symmetry species 1
------------------------------------------
Orbital 1 2 3 4
1 C :1s 1.0003 0.0006 -0.0269 -0.0000
2 C :1s 0.0005 1.0105 -0.3443 -0.0000
3 C :1s -0.0003 0.0043 -0.0796 -0.0000
4 C :1s -0.0007 -0.0007 0.4268 0.0000
5 C :1s 0.0005 -0.0169 -1.2605 -0.0000
6 C :1s -0.0004 0.0029 1.8140 0.0000
9 C :3d0 -0.0005 0.0003 -0.0000 0.0585
10 C :3d2+ 0.0009 -0.0006 0.0000 0.0337
11 C :3d0 0.0000 -0.0043 -0.0053 -0.1684
12 C :3d2+ -0.0001 0.0074 0.0092 -0.0972
13 C :3d0 -0.0000 -0.0022 0.0311 0.9519
14 C :3d2+ 0.0001 0.0038 -0.0539 0.5496
Molecular orbitals for symmetry species 2
------------------------------------------
Orbital 1 2 3
1 C :2px 0.9814 0.1951 -0.8163
2 C :2px -0.0103 0.0383 0.1952
3 C :2px -0.0134 -0.1109 -0.6312
4 C :2px 0.0436 0.4809 2.0814
5 C :2px 0.0238 -1.2681 -0.7802
9 C :4f3+ -0.0074 -0.0034 0.0123
10 C :4f1+ 0.0048 -0.0039 0.0324
11 C :4f3+ -0.0061 0.0051 -0.0418
Molecular orbitals for symmetry species 3
------------------------------------------
Orbital 1 2
1 C :2py 0.5694 0.4713
2 C :2py -0.0115 0.0416
3 C :2py 0.0360 -0.1060
4 C :2py 0.0954 0.6895
5 C :2py 0.5280 -1.1881
10 C :4f3- -0.0114 -0.0019
Molecular orbitals for symmetry species 4
------------------------------------------
Orbital 1 2
1 C :3d2- -0.0092 0.0600
2 C :3d2- 0.0717 -0.1336
3 C :3d2- -0.1963 1.3429
4 C :3d2- 1.0995 -0.6819
7 C :5g4- -0.0054 -0.0220
Molecular orbitals for symmetry species 5
------------------------------------------
Orbital 1 2
1 C :2pz 0.5694 0.4713
2 C :2pz -0.0115 0.0416
3 C :2pz 0.0360 -0.1060
4 C :2pz 0.0954 0.6895
5 C :2pz 0.5280 -1.1881
Molecular orbitals for symmetry species 6
------------------------------------------
Orbital 1 2
1 C :3d1+ -0.0092 0.0600
2 C :3d1+ 0.0717 -0.1336
3 C :3d1+ -0.1963 1.3429
4 C :3d1+ 1.0995 -0.6819
7 C :5g1+ 0.0043 0.0177
8 C :5g3+ -0.0038 -0.0156
Molecular orbitals for symmetry species 7
------------------------------------------
Orbital 1 2
1 C :3d1- -0.0093 0.0576
2 C :3d1- 0.0675 -0.1388
3 C :3d1- -0.1944 1.3475
4 C :3d1- 1.0991 -0.6824
7 C :5g3- -0.0038 -0.0155
Molecular orbitals for symmetry species 8
------------------------------------------
Orbital 1 2
1 C :4f2- 0.0417 -0.1126
2 C :4f2- -0.2198 1.3250
3 C :4f2- 1.1167 -0.6418
>>>> Total CPU time used in SIRIUS : 0.11 seconds
>>>> Total wall time used in SIRIUS : 0.13 seconds
Date and time (Linux) : Sun May 31 21:21:26 2015
Host name : wn684
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
>>>> Total CPU time used in DALTON: 0.39 seconds
>>>> Total wall time used in DALTON: 0.61 seconds
Date and time (Linux) : Sun May 31 21:21:26 2015
Host name : wn684
|
