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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
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. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), 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, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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)
Janusz Cukras, University of Trieste, Italy (MChD 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 (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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 model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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 frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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 (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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) : Wed Oct 9 14:43:48 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 3.000
*******************************************************************
*********** 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)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
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 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.28594782 Isotope 1
6 : 0.00000000 0.00000000 -1.71405218 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* 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 Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
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 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7140521770
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2859478230
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.279406 0.000000 1.000000 0.000000
IC 17.279406 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 29247.48 MHz ( 0.975591 cm-1)
@ Nuclear repulsion energy : 16.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00326952 0.00831030 0.02772016
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.68 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 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
-20.681852 -11.339772 -1.395551 -0.804454 -0.522498
-0.260772
Huckel EWMO eigenvalues for symmetry : 2
-0.653420 -0.369680
Huckel EWMO eigenvalues for symmetry : 3
-0.653420 -0.369680
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:43:48 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 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-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -112.296536400 2.06D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.996138
@ MULPOP C 0.94; O -0.94;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.321096839 2.07D+00 -2.46D-02 5 1 1 0
Virial theorem: -V/T = 2.023249
@ MULPOP C -0.28; O 0.28;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.525488841 2.03D-01 -2.04D-01 5 1 1 0
Virial theorem: -V/T = 2.009558
@ MULPOP C 0.30; O -0.30;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.530216611 9.54D-02 -4.73D-03 5 1 1 0
Virial theorem: -V/T = 2.008913
@ MULPOP C 0.40; O -0.40;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.531859869 5.38D-02 -1.64D-03 5 1 1 0
Virial theorem: -V/T = 2.008898
@ MULPOP C 0.40; O -0.40;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.533072585 2.43D-02 -1.21D-03 5 1 1 0
Virial theorem: -V/T = 2.008822
@ MULPOP C 0.40; O -0.40;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.533361146 3.39D-03 -2.89D-04 5 1 1 0
Virial theorem: -V/T = 2.008713
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 8 -112.533364511 7.41D-04 -3.36D-06 5 1 1 0
Virial theorem: -V/T = 2.008699
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 9 -112.533364600 1.70D-04 -8.87D-08 5 1 1 0
Virial theorem: -V/T = 2.008694
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 10 -112.533364602 1.34D-05 -1.96D-09 5 1 1 0
Virial theorem: -V/T = 2.008693
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 11 -112.533364602 4.57D-06 -1.94D-11 5 1 1 0
Virial theorem: -V/T = 2.008693
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 12 -112.533364602 1.15D-06 -2.44D-12 5 1 1 0
Virial theorem: -V/T = 2.008693
@ MULPOP C 0.40; O -0.40;
-----------------------------------------------------------------------------
@ 13 -112.533364602 3.13D-07 4.55D-13 5 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -112.533364601588 3.13D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.64304970 -11.51596304 -1.27856831 -0.80120178 -0.52950446
0.20841123 0.27135627 0.42457600 0.68218102 0.79770225
0.98684420 1.15131608 1.27448346 1.76089837 2.02647845
2.53204682 2.69327506 2.91234057 3.15386149 3.16434018
3.47558304 4.08454937 5.07557690 5.60251746 5.61257737
2 B1 -0.49636807 0.00468918 0.40741791 0.79450370 0.92140991
1.75575342 2.03598600 2.85699021 3.03029810 3.34007577
3.57655287 3.80869362 5.57506980 5.85013204 7.00416084
7.23818200
3 B2 -0.49636807 0.00468918 0.40741791 0.79450370 0.92140991
1.75575342 2.03598600 2.85699021 3.03029810 3.34007577
3.57655287 3.80869362 5.57506980 5.85013204 7.00416084
7.23818200
4 A2 0.79770225 1.76089837 2.91234057 3.16434018 5.61257737
6.72753491
E(LUMO) : 0.00468918 au (symmetry 3)
- E(HOMO) : -0.49636807 au (symmetry 2)
------------------------------------------
gap : 0.50105724 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.411 0.086
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.533364601588
@ Nuclear repulsion: 16.000000000000
@ Electronic energy: -128.533364601588
@ Final gradient norm: 0.000000313267
Date and time (Linux) : Wed Oct 9 14:43:48 2019
Host name : nazare079.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0004 0.9971 -0.0056 0.0001 0.0036 -0.0014 -0.0061
2 C :s 0.0016 -0.0133 0.2655 0.9227 0.2912 0.3384 -0.3874
3 C :s -0.0006 0.0035 -0.0016 0.0275 -0.0017 0.0793 -0.9056
4 C :s 0.0007 -0.0006 -0.0472 -0.1306 0.1300 0.4152 4.3387
5 C :pz -0.0006 0.0065 0.1563 -0.0523 -0.7041 0.5527 0.1501
6 C :pz 0.0014 -0.0065 -0.0172 0.0100 0.0155 -0.1940 0.2245
7 C :pz 0.0010 -0.0023 -0.0360 -0.0146 0.0998 1.1282 0.0953
8 C :dxx -0.0001 0.0010 -0.0027 0.0021 0.0035 0.0188 -0.1074
9 C :dyy -0.0001 0.0010 -0.0027 0.0021 0.0035 0.0188 -0.1074
10 C :dzz -0.0001 0.0012 0.0071 0.0052 -0.0115 -0.0118 -0.1108
11 C :dxx -0.0003 0.0020 -0.0057 0.0089 -0.0017 0.0476 -0.6821
12 C :dyy -0.0003 0.0020 -0.0057 0.0089 -0.0017 0.0476 -0.6821
13 C :dzz 0.0004 0.0013 0.0095 0.0154 -0.0221 0.0973 -0.6841
14 C :fxxz -0.0001 0.0003 -0.0001 -0.0010 -0.0006 0.0181 -0.0121
15 C :fyyz -0.0001 0.0003 -0.0001 -0.0010 -0.0006 0.0181 -0.0121
16 C :fzzz 0.0001 0.0001 0.0028 0.0008 -0.0013 0.0185 -0.0145
17 O :s 0.9958 -0.0000 -0.0073 -0.0011 0.0024 0.0252 0.0180
18 O :s -0.0155 0.0002 0.8838 -0.3525 0.1408 -0.2089 -0.0607
19 O :s 0.0052 -0.0002 0.0029 -0.0023 -0.0037 0.0783 0.0371
20 O :s -0.0014 0.0021 -0.0219 -0.0671 0.0935 -1.3193 -0.6630
21 O :pz -0.0037 0.0004 -0.0602 -0.3202 0.6141 0.5444 0.0309
22 O :pz 0.0032 -0.0023 -0.0139 0.0077 -0.0148 -0.1104 -0.1226
23 O :pz 0.0019 -0.0010 0.0100 0.0210 0.0174 0.6191 0.1850
27 O :dxx 0.0025 -0.0002 -0.0002 -0.0013 -0.0011 0.0776 0.0406
28 O :dyy 0.0025 -0.0002 -0.0002 -0.0013 -0.0011 0.0776 0.0406
29 O :dzz 0.0021 0.0004 0.0070 0.0091 -0.0193 0.0517 0.0221
32 O :fzzz -0.0000 0.0001 -0.0002 -0.0014 0.0031 0.0095 0.0103
Orbital 8 9 10 11 12 13 14
1 C :s -0.0522 0.0758 0.0000 0.0759 0.3887 0.4768 -0.0000
2 C :s -0.3986 0.2828 0.0000 0.4322 2.1264 2.4153 -0.0000
3 C :s -0.1403 0.1355 -0.0000 -0.1804 -1.0547 -0.8711 0.0000
4 C :s 1.3796 -0.5563 0.0000 -1.9768 3.4431 0.3068 -0.0000
5 C :pz -0.6004 -0.1824 0.0000 0.2668 0.3321 -1.0536 -0.0000
6 C :pz -0.9412 0.6874 -0.0000 -1.1147 -0.2722 1.0327 -0.0000
7 C :pz 1.8980 -0.0686 0.0000 -1.4036 1.1618 -0.8112 -0.0000
8 C :dxx -0.0097 0.0097 0.0135 -0.0223 -0.1380 -0.1257 0.0097
9 C :dyy -0.0097 0.0097 -0.0135 -0.0223 -0.1380 -0.1257 -0.0097
10 C :dzz -0.0273 0.0066 -0.0000 -0.0221 -0.1539 -0.0986 0.0000
11 C :dxx -0.1640 0.0180 -0.5019 -0.1189 -1.2160 -0.5302 0.0879
12 C :dyy -0.1640 0.0180 0.5019 -0.1189 -1.2160 -0.5302 -0.0879
13 C :dzz 0.0792 0.4524 -0.0000 -0.2872 -0.2757 -1.5387 -0.0000
14 C :fxxz 0.0552 -0.0455 -0.0029 0.0555 0.0256 -0.0822 -0.0586
15 C :fyyz 0.0552 -0.0455 0.0029 0.0555 0.0256 -0.0822 0.0586
16 C :fzzz 0.0765 -0.0155 0.0000 0.0474 0.0297 -0.1007 0.0000
17 O :s 0.0432 0.0595 0.0000 -0.1566 0.0915 -0.0554 0.0000
18 O :s 0.2042 -0.0856 0.0000 -0.8455 0.3863 -0.1376 0.0000
19 O :s 0.1249 -0.5031 0.0000 -0.9133 0.4016 -0.1394 -0.0000
20 O :s -1.6787 1.6325 -0.0000 6.4773 -3.6534 2.3788 0.0000
21 O :pz -0.4527 -0.2543 -0.0000 0.0592 0.1463 -0.0810 -0.0000
22 O :pz 0.0086 -0.6516 0.0000 1.0010 0.2517 -0.8154 0.0000
23 O :pz 0.4075 1.3440 -0.0000 -2.3776 0.5428 -0.5648 -0.0000
24 O :dxx 0.0094 -0.0619 -0.0002 -0.0702 0.0284 -0.0038 0.0078
25 O :dyy 0.0094 -0.0619 0.0002 -0.0702 0.0284 -0.0038 -0.0078
26 O :dzz 0.0110 -0.0439 0.0000 -0.0887 0.0410 -0.0245 -0.0000
27 O :dxx 0.1298 -0.3420 -0.0331 -0.7270 0.3151 -0.1464 -0.4963
28 O :dyy 0.1298 -0.3420 0.0331 -0.7270 0.3151 -0.1464 0.4963
29 O :dzz 0.0415 -0.4308 0.0000 -0.7343 0.3182 -0.0171 -0.0000
30 O :fxxz -0.0064 0.0440 0.0014 -0.0622 -0.0201 0.0566 0.0040
31 O :fyyz -0.0064 0.0440 -0.0014 -0.0622 -0.0201 0.0566 -0.0040
32 O :fzzz 0.0020 0.0488 -0.0000 -0.0630 -0.0137 0.0457 -0.0000
Orbital 15
1 C :s -0.1131
2 C :s -0.6785
3 C :s 0.0985
4 C :s -0.0656
5 C :pz -3.4675
6 C :pz 4.8468
7 C :pz 0.5505
8 C :dxx -0.0160
9 C :dyy -0.0160
10 C :dzz 0.0811
11 C :dxx 0.1097
12 C :dyy 0.1097
13 C :dzz 0.1594
14 C :fxxz -0.2579
15 C :fyyz -0.2579
16 C :fzzz -0.3836
17 O :s -0.1091
18 O :s -0.5529
19 O :s -0.0251
20 O :s 0.5976
21 O :pz 0.1277
22 O :pz 0.2304
23 O :pz -0.1904
27 O :dxx -0.1986
28 O :dyy -0.1986
29 O :dzz 0.3756
30 O :fxxz -0.0120
31 O :fyyz -0.0120
32 O :fzzz -0.0124
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3209 -0.8316 0.2420 -0.1314 0.0951 -4.0560 2.1745
2 C :px 0.0125 0.1181 1.6282 0.1867 0.0488 6.0634 -3.5405
3 C :px -0.0131 -0.2734 -1.4891 0.3505 -0.4651 0.3652 -0.4011
4 C :dxz -0.0111 0.0030 0.0059 -0.0006 0.0157 0.0176 0.0629
5 C :dxz -0.0393 0.0176 0.0317 -0.2567 -1.0659 -0.2639 -0.5190
6 C :fxxx -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026
7 C :fxyy -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026
8 C :fxzz -0.0068 -0.0057 -0.1109 -0.0005 -0.0098 -0.3887 0.3890
9 O :px -0.8401 0.4516 0.0340 0.2893 0.0815 -0.1900 -0.0596
10 O :px 0.0185 -0.0731 0.0037 1.3793 -0.5599 0.0596 -0.0421
11 O :px -0.0529 0.1456 0.1149 -1.3901 0.9480 0.3295 0.3571
12 O :dxz 0.0039 0.0027 0.0007 -0.0011 0.0174 0.0029 0.0018
13 O :dxz 0.0216 0.0083 -0.0233 -0.0040 0.0750 -0.4002 -0.9314
14 O :fxxx -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027
15 O :fxyy -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027
16 O :fxzz -0.0041 0.0049 -0.0001 -0.0954 0.0421 -0.0083 0.0071
Orbital 8 9 10 11
1 C :px -0.0000 0.1736 -0.0626 0.0995
2 C :px 0.0000 -0.2285 0.1065 1.6442
3 C :px -0.0000 -0.1704 0.2617 -0.1922
4 C :dxz -0.0000 -0.6532 -1.0071 0.1078
5 C :dxz 0.0000 0.1671 0.7914 -0.2686
6 C :fxxx -0.2041 0.1041 -0.0756 -0.2018
7 C :fxyy 0.6123 0.1041 -0.0756 -0.2018
8 C :fxzz -0.0000 -0.3805 0.2746 -0.6968
9 O :px 0.0000 1.8521 -1.6030 -3.0138
10 O :px -0.0000 -2.9278 2.4725 4.9005
11 O :px 0.0000 -0.0692 -0.2124 0.4072
12 O :dxz 0.0000 -0.0119 -0.0016 -0.0001
13 O :dxz 0.0000 -0.4037 0.3432 -0.3238
14 O :fxxx -0.0023 0.2260 -0.1683 -0.3269
15 O :fxyy 0.0070 0.2260 -0.1683 -0.3269
16 O :fxzz -0.0000 0.1507 -0.1763 -0.4154
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3209 -0.8316 0.2420 -0.1314 0.0951 -4.0560 2.1745
2 C :py 0.0125 0.1181 1.6282 0.1867 0.0488 6.0634 -3.5405
3 C :py -0.0131 -0.2734 -1.4891 0.3505 -0.4651 0.3652 -0.4011
4 C :dyz -0.0111 0.0030 0.0059 -0.0006 0.0157 0.0176 0.0629
5 C :dyz -0.0393 0.0176 0.0317 -0.2567 -1.0659 -0.2639 -0.5190
6 C :fxxy -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026
7 C :fyyy -0.0003 -0.0100 -0.1092 -0.0185 -0.0001 -0.4228 0.2026
8 C :fyzz -0.0068 -0.0057 -0.1109 -0.0005 -0.0098 -0.3887 0.3890
9 O :py -0.8401 0.4516 0.0340 0.2893 0.0815 -0.1900 -0.0596
10 O :py 0.0185 -0.0731 0.0037 1.3793 -0.5599 0.0596 -0.0421
11 O :py -0.0529 0.1456 0.1149 -1.3901 0.9480 0.3295 0.3571
12 O :dyz 0.0039 0.0027 0.0007 -0.0011 0.0174 0.0029 0.0018
13 O :dyz 0.0216 0.0083 -0.0233 -0.0040 0.0750 -0.4002 -0.9314
14 O :fxxy -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027
15 O :fyyy -0.0011 0.0056 -0.0009 -0.0973 0.0366 -0.0080 0.0027
16 O :fyzz -0.0041 0.0049 -0.0001 -0.0954 0.0421 -0.0083 0.0071
Orbital 8 9 10 11
1 C :py 0.0000 0.1736 -0.0626 0.0995
2 C :py -0.0000 -0.2285 0.1065 1.6442
3 C :py -0.0000 -0.1704 0.2617 -0.1922
4 C :dyz -0.0000 -0.6532 -1.0071 0.1078
5 C :dyz 0.0000 0.1671 0.7914 -0.2686
6 C :fxxy 0.6123 0.1041 -0.0756 -0.2018
7 C :fyyy -0.2041 0.1041 -0.0756 -0.2018
8 C :fyzz 0.0000 -0.3805 0.2746 -0.6968
9 O :py 0.0000 1.8521 -1.6030 -3.0138
10 O :py 0.0000 -2.9278 2.4725 4.9005
11 O :py -0.0000 -0.0692 -0.2124 0.4072
12 O :dyz 0.0000 -0.0119 -0.0016 -0.0001
13 O :dyz -0.0000 -0.4037 0.3432 -0.3238
14 O :fxxy 0.0070 0.2260 -0.1683 -0.3269
15 O :fyyy -0.0023 0.2260 -0.1683 -0.3269
16 O :fyzz 0.0000 0.1507 -0.1763 -0.4154
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0270 -0.0194 0.1273 1.1744 -0.0268 0.0266
2 C :dxy -1.0038 -0.1758 -0.0417 -0.6128 0.0677 -0.0656
3 C :fxyz -0.0057 0.1172 0.9851 -0.1074 0.1351 -0.0676
4 O :dxy -0.0003 -0.0157 -0.0145 0.0064 -0.0526 -1.1654
5 O :dxy -0.0662 0.9927 -0.2058 0.0866 0.0061 0.5989
6 O :fxyz 0.0028 -0.0081 -0.0619 0.0110 1.0010 -0.0506
Total CPU time used in SIRIUS : 0.46 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:43:48 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -112.9914341790165651
Iter. 1: Coupled cluster CC2 energy : -112.9835485093495464
Iter. 2: Coupled cluster CC2 energy : -113.0208822047291335
Iter. 3: Coupled cluster CC2 energy : -113.0695594498776160
Iter. 4: Coupled cluster CC2 energy : -113.0691653417062241
Iter. 5: Coupled cluster CC2 energy : -113.0662570637023094
Iter. 6: Coupled cluster CC2 energy : -113.0680262286971356
Iter. 7: Coupled cluster CC2 energy : -113.0677727646978354
Iter. 8: Coupled cluster CC2 energy : -113.0677434118664166
Iter. 9: Coupled cluster CC2 energy : -113.0677533501082337
Iter. 10: Coupled cluster CC2 energy : -113.0677382777881093
Iter. 11: Coupled cluster CC2 energy : -113.0677394579635262
Iter. 12: Coupled cluster CC2 energy : -113.0677367779927636
Iter. 13: Coupled cluster CC2 energy : -113.0677352158930091
Iter. 14: Coupled cluster CC2 energy : -113.0677345546746011
Iter. 15: Coupled cluster CC2 energy : -113.0677342819861906
Iter. 16: Coupled cluster CC2 energy : -113.0677342522821505
Iter. 17: Coupled cluster CC2 energy : -113.0677342591313277
CC2 energy converged to within 0.10D-07 is -113.067734259131
Final 2-norm of the CC vector function: 8.83182920D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5333646016
Total MP2 energy: -112.9914341790
Total CC2 energy: -113.0677342591
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2028456697 5.5197114544
2 0.2256148014 6.1392910451
3 0.4561837726 12.4133919062
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.864888589399385
@@ 1 2 -112.842119457705465
@@ 1 3 -112.611550486543280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0306 %
Double Excitation Contribution : 8.9694 %
||T1||/||T2|| : 3.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.663913 |
| 3 3 | 1 1 | 151 | | -0.663913 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.145968 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.069200 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.145968 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.069200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.190820
Printed all double excitations greater than 0.059898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6554 %
Double Excitation Contribution : 15.3446 %
||T1||/||T2|| : 2.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.222937 |
| 2 2 | 1 1 | 136 | | 0.608559 |
| 3 3 | 1 1 | 151 | | 0.608559 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.145607 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.243621 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.145607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.184017
Printed all double excitations greater than 0.078344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6701 %
Double Excitation Contribution : 9.3299 %
||T1||/||T2|| : 3.1174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.207566 |
| 1 1 | 1 5 | 109 | | 0.879622 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.078211 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.069093 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.125718 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.125718 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.093244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.190442
Printed all double excitations greater than 0.061090
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1430116830 3.8915458540
2 0.1695254529 4.6130222322
3 0.3456452605 9.4054859844
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.924722576082530
@@ 1 2 -112.898208806232290
@@ 1 3 -112.722088998608456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6127 %
Double Excitation Contribution (+/-): 1.6360 % / 0.7513 %
||T1||/||T2|| : 6.3944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.684613 |
| 3 3 | 1 1 | 151 | | 0.684613 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.101668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197598
Printed all double excitations greater than 0.030902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1283 %
Double Excitation Contribution (+/-): 0.4718 % / 2.3999 %
||T1||/||T2|| : 5.8157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.685305 |
| 3 3 | 1 1 | 151 | | -0.685305 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.118212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1048 %
Double Excitation Contribution (+/-): 0.6313 % / 1.2639 %
||T1||/||T2|| : 7.1949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.903245 |
| 1 1 | 3 5 | 111 | | -0.344614 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.041240 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.051866 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.041240 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.051866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027533
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 77
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2129034241 5.7933968721
2 0.3967870296 10.7971243124
3 0.4347232214 11.8294206038
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.854830835058095
@@ 2 2 -112.670947229514013
@@ 2 3 -112.633011037683460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7452 %
Double Excitation Contribution : 8.2548 %
||T1||/||T2|| : 3.3338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.941702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.133653 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.112838 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.067854 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.077148 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.076421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191567
Printed all double excitations greater than 0.057462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0189 %
Double Excitation Contribution : 7.9811 %
||T1||/||T2|| : 3.3955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.899903 |
| 1 2 | 3 1 | 78 | | -0.259901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.062890 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.152743 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.122682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191853
Printed all double excitations greater than 0.056502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4318 %
Double Excitation Contribution : 15.5682 %
||T1||/||T2|| : 2.3288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.401056 |
| 2 1 | 1 4 | 46 | | 0.784772 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 21 1 2 | 10 48 | 5086 | 0.087684 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093372 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.182876 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.217614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.183774
Printed all double excitations greater than 0.078913
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 77
3 4.92609339D-01 5.82984793D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16948391
2 0.36389544
3 0.49260934
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00582985
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1698296842 4.6213007879
2 0.3358545670 9.1390676612
3 0.3697541771 10.0615229760
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.897904574899655
@@ 2 2 -112.731879692135976
@@ 2 3 -112.697980082042548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0449 %
Double Excitation Contribution (+/-): 0.5673 % / 1.3879 %
||T1||/||T2|| : 7.0815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.201097 |
| 2 1 | 1 5 | 61 | | 0.950443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041730 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.042509 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.055327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5768 %
Double Excitation Contribution (+/-): 0.8540 % / 2.5692 %
||T1||/||T2|| : 5.3116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.452115 |
| 2 1 | 1 4 | 46 | | 0.827528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.039538 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.064153 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.082070 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.068169 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.040551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.196547
Printed all double excitations greater than 0.037004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6930 %
Double Excitation Contribution (+/-): 0.5716 % / 1.7354 %
||T1||/||T2|| : 6.5074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.898080 |
| 1 2 | 3 1 | 78 | | -0.300523 |
| 2 1 | 1 4 | 46 | | -0.234352 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.064066 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.049898 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.056986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030378
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2129034241 5.7933968721
2 0.3967870296 10.7971243124
3 0.4347232214 11.8294206038
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.854830835058095
@@ 3 2 -112.670947229514013
@@ 3 3 -112.633011037683474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7452 %
Double Excitation Contribution : 8.2548 %
||T1||/||T2|| : 3.3338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.941702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.112838 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.133653 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.076421 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.077148 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.067854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.191567
Printed all double excitations greater than 0.057462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0189 %
Double Excitation Contribution : 7.9811 %
||T1||/||T2|| : 3.3955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.899903 |
| 1 3 | 3 1 | 84 | | -0.259901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.122682 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.152743 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.062890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191853
Printed all double excitations greater than 0.056502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4318 %
Double Excitation Contribution : 15.5682 %
||T1||/||T2|| : 2.3288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.401056 |
| 3 1 | 1 4 | 46 | | 0.784772 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 21 2 2 | 25 48 | 5101 | 0.087684 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093372 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.217614 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.182876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.183774
Printed all double excitations greater than 0.078913
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 83
3 4.92609339D-01 5.82984793D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16948391
2 0.36389544
3 0.49260934
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00582985
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1698301875 4.6213144825
2 0.3358548948 9.1390765820
3 0.3697539900 10.0615178837
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.897904071633377
@@ 3 2 -112.731879364301534
@@ 3 3 -112.697980269179823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0449 %
Double Excitation Contribution (+/-): 0.5673 % / 1.3879 %
||T1||/||T2|| : 7.0815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.201097 |
| 3 1 | 1 5 | 61 | | 0.950443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.055327 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041730 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.042510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5768 %
Double Excitation Contribution (+/-): 0.8540 % / 2.5692 %
||T1||/||T2|| : 5.3116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.452106 |
| 3 1 | 1 4 | 46 | | 0.827534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.039539 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.068169 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.040549 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.082071 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.064154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.196547
Printed all double excitations greater than 0.037004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6930 %
Double Excitation Contribution (+/-): 0.5716 % / 1.7355 %
||T1||/||T2|| : 6.5074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.898079 |
| 1 3 | 3 1 | 84 | | -0.300521 |
| 3 1 | 1 4 | 46 | | -0.234357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.056986 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.064066 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.049899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030378
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1913142307 5.2059250364
2 0.2028493846 5.5198125420
3 0.5892289408 16.0337350951
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.876420028430275
@@ 4 2 -112.864884874498699
@@ 4 3 -112.478505318353456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0968 %
Double Excitation Contribution : 10.9032 %
||T1||/||T2|| : 2.8586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.656820 |
| 3 2 | 1 1 | 31 | | 0.656874 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.129464 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.129447 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.129453 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.129457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.188782
Printed all double excitations greater than 0.066040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0449 %
Double Excitation Contribution : 12.9551 %
||T1||/||T2|| : 2.5921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.649214 |
| 3 2 | 1 1 | 31 | | 0.649218 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.137913 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.137914 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.147535 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.147533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.186596
Printed all double excitations greater than 0.071986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7497 %
Double Excitation Contribution : 15.2503 %
||T1||/||T2|| : 2.3574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.631824 |
| 3 2 | 2 1 | 32 | | 0.631777 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.164225 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.164215 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.158933 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.158943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.184119
Printed all double excitations greater than 0.078103
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1695250179 4.6130103951
2 0.1892222332 5.1489988876
3 0.5911412188 16.0857708263
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.898209241238533
@@ 4 2 -112.878512025969044
@@ 4 3 -112.476593040359447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1285 %
Double Excitation Contribution (+/-): 0.4718 % / 2.3998 %
||T1||/||T2|| : 5.8159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685324 |
| 3 2 | 1 1 | 31 | | 0.685288 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.056580 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.056583 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061624 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197108
Printed all double excitations greater than 0.033891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4424 %
Double Excitation Contribution (+/-): 0.5142 % / 3.0434 %
||T1||/||T2|| : 5.2066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.683466 |
| 3 2 | 1 1 | 31 | | 0.683471 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.062046 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.062044 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.072144 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.072142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7463 %
Double Excitation Contribution (+/-): 1.3622 % / 3.8915 %
||T1||/||T2|| : 4.2467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.670779 |
| 3 2 | 2 1 | 32 | | 0.670559 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.061311 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.083940 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.083919 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.081158 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.061328 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.081179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194675
Printed all double excitations greater than 0.045842
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.0677342591313277
Iter. 1: Coupled cluster CCSD energy : -112.8926471783481702
Iter. 2: Coupled cluster CCSD energy : -112.9591431712653673
Iter. 3: Coupled cluster CCSD energy : -112.9782101154217031
Iter. 4: Coupled cluster CCSD energy : -112.9765287982838657
Iter. 5: Coupled cluster CCSD energy : -112.9746274897060943
Iter. 6: Coupled cluster CCSD energy : -112.9738718856853694
Iter. 7: Coupled cluster CCSD energy : -112.9734399548833039
Iter. 8: Coupled cluster CCSD energy : -112.9733952379088038
Iter. 9: Coupled cluster CCSD energy : -112.9733827612433288
Iter. 10: Coupled cluster CCSD energy : -112.9733864002512860
Iter. 11: Coupled cluster CCSD energy : -112.9733784600280728
Iter. 12: Coupled cluster CCSD energy : -112.9733793317706301
Iter. 13: Coupled cluster CCSD energy : -112.9733783390290824
Iter. 14: Coupled cluster CCSD energy : -112.9733781564181925
Iter. 15: Coupled cluster CCSD energy : -112.9733780408981687
Iter. 16: Coupled cluster CCSD energy : -112.9733781154338459
Iter. 17: Coupled cluster CCSD energy : -112.9733780955219231
Iter. 18: Coupled cluster CCSD energy : -112.9733781021164702
CCSD energy converged to within 0.10D-07 is -112.973378102116
Final 2-norm of the CC vector function: 6.77553151D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5333646016
Total RSTAR energy: -113.0677342591
Total CCSD energy: -112.9733781021
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1370177928 3.7284438039
2 0.2446158623 6.6563362138
3 0.4885709490 13.2946918068
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.836360309299323
@@ 1 2 -112.728762239781673
@@ 1 3 -112.484807153125189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2994 %
Double Excitation Contribution : 8.7006 %
||T1||/||T2|| : 3.2394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.666116 |
| 3 3 | 1 1 | 151 | | -0.666116 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.147345 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.147345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191101
Printed all double excitations greater than 0.058993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9854 %
Double Excitation Contribution : 9.0146 %
||T1||/||T2|| : 3.1770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.391262 |
| 1 1 | 3 5 | 111 | | -0.218711 |
| 2 2 | 1 1 | 136 | | 0.583466 |
| 3 3 | 1 1 | 151 | | 0.583466 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.125326 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.129385 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.125326 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.077591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.190773
Printed all double excitations greater than 0.060049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7241 %
Double Excitation Contribution : 14.2759 %
||T1||/||T2|| : 2.4505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.294177 |
| 1 1 | 1 5 | 109 | | 0.744863 |
| 1 1 | 2 5 | 110 | | -0.204464 |
| 2 2 | 1 1 | 136 | | -0.244166 |
| 3 3 | 1 1 | 151 | | -0.244166 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.103210 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.103210 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.083656 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.083656 |
| 2 2 1 1 | 1 1 5 4 | 61 46 | 15571 | -0.081609 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.081521 |
| 1 2 2 1 | 1 1 1 4 | 76 46 | 16591 | 0.079856 |
| 3 3 1 1 | 1 1 5 4 | 61 46 | 21457 | -0.081609 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.081521 |
| 1 3 3 1 | 1 1 1 4 | 82 46 | 22948 | 0.079856 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | 0.085217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.185175
Printed all double excitations greater than 0.075567
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0875454126 2.3822318589
2 0.1137882378 3.0963354569
3 0.3125622215 8.5052507001
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.885832689486577
@@ 1 2 -112.859589864333742
@@ 1 3 -112.660815880567711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2569 %
Double Excitation Contribution (+/-): 0.9023 % / 0.8407 %
||T1||/||T2|| : 7.5080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.687038 |
| 3 3 | 1 1 | 151 | | 0.687038 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.027444 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.028347 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.027444 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.028347 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.068439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198249
Printed all double excitations greater than 0.026405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7692 %
Double Excitation Contribution (+/-): 0.2783 % / 1.9525 %
||T1||/||T2|| : 6.6202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.688635 |
| 3 3 | 1 1 | 151 | | -0.688635 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.098133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5358 %
Double Excitation Contribution (+/-): 0.2817 % / 1.1825 %
||T1||/||T2|| : 8.2035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.894956 |
| 1 1 | 3 5 | 111 | | -0.396360 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.037925 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.037925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024201
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1754958011 4.7754836703
2 0.3347941150 9.1102112933
3 0.4003062912 10.8928882907
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.797882301041014
@@ 2 2 -112.638583987161056
@@ 2 3 -112.573071810947809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9885 %
Double Excitation Contribution : 7.0115 %
||T1||/||T2|| : 3.6417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.946534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.079214 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.059077 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.067054 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.077864 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.116325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192861
Printed all double excitations greater than 0.052959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5467 %
Double Excitation Contribution : 9.4533 %
||T1||/||T2|| : 3.0949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.877318 |
| 1 2 | 3 1 | 78 | | -0.325690 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.073337 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.068677 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.067237 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.163785 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.092621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.190312
Printed all double excitations greater than 0.061493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2066 %
Double Excitation Contribution : 42.7934 %
||T1||/||T2|| : 1.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.190515 |
| 2 1 | 1 4 | 46 | | 0.705065 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.232731 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.173937 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.397552 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.271449 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | 22726 | 0.183127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.151270
Printed all double excitations greater than 0.130833
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1299976679 3.5374164886
2 0.2926520368 7.9634670129
3 0.3200095676 8.7079032943
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.843380434182038
@@ 2 2 -112.680726065327420
@@ 2 3 -112.653368534534707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4547 %
Double Excitation Contribution (+/-): 0.2506 % / 1.2946 %
||T1||/||T2|| : 7.9821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.958864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.037717 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.048303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6474 %
Double Excitation Contribution (+/-): 0.2441 % / 2.1085 %
||T1||/||T2|| : 6.4426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.836408 |
| 1 2 | 3 1 | 78 | | -0.337371 |
| 2 1 | 1 4 | 46 | | 0.368860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.037540 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.073914 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.047470 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.032135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5790 %
Double Excitation Contribution (+/-): 0.4335 % / 4.9874 %
||T1||/||T2|| : 4.1769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.444412 |
| 2 1 | 1 4 | 46 | | -0.811776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.063919 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.059511 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | -0.047477 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.093500 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.101175 |
| 2 1 3 3 | 1 1 1 1 | 46 82 | (-) 22726 | 0.086944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.194504
Printed all double excitations greater than 0.046566
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1754958011 4.7754836703
2 0.3347941150 9.1102112933
3 0.4003062912 10.8928882907
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.797882301041028
@@ 3 2 -112.638583987161070
@@ 3 3 -112.573071810947809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9885 %
Double Excitation Contribution : 7.0115 %
||T1||/||T2|| : 3.6417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.946534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.059077 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.079214 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.116325 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.077864 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.067054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192861
Printed all double excitations greater than 0.052959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5467 %
Double Excitation Contribution : 9.4533 %
||T1||/||T2|| : 3.0949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.877318 |
| 1 3 | 3 1 | 84 | | -0.325690 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.073337 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.067237 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.092621 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.163785 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.068677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.190312
Printed all double excitations greater than 0.061493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2066 %
Double Excitation Contribution : 42.7934 %
||T1||/||T2|| : 1.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.190515 |
| 3 1 | 1 4 | 46 | | 0.705065 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.232731 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.397552 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.173937 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.271449 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | 21106 | 0.183127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.151270
Printed all double excitations greater than 0.130833
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1299976680 3.5374164900
2 0.2926520369 7.9634670155
3 0.3200095675 8.7079032917
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.843380434130083
@@ 3 2 -112.680726065232989
@@ 3 3 -112.653368534631525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4547 %
Double Excitation Contribution (+/-): 0.2506 % / 1.2946 %
||T1||/||T2|| : 7.9821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.958864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.037717 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.048303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6474 %
Double Excitation Contribution (+/-): 0.2441 % / 2.1085 %
||T1||/||T2|| : 6.4426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.836408 |
| 1 3 | 3 1 | 84 | | -0.337371 |
| 3 1 | 1 4 | 46 | | 0.368860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.047470 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.073914 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.037540 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.032135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5790 %
Double Excitation Contribution (+/-): 0.4335 % / 4.9874 %
||T1||/||T2|| : 4.1769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.444412 |
| 3 1 | 1 4 | 46 | | -0.811776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.063919 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.059511 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | 0.093500 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | 0.047477 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.101175 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (-) 21106 | 0.086944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.194504
Printed all double excitations greater than 0.046566
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1340928780 3.6488528218
2 0.1370182162 3.7284553260
3 0.5044398693 13.7265070956
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.839285224162040
@@ 4 2 -112.836359885871374
@@ 4 3 -112.468938232769275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3605 %
Double Excitation Contribution : 9.6395 %
||T1||/||T2|| : 3.0617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.662691 |
| 3 2 | 1 1 | 31 | | 0.662691 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.121609 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.121609 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.121609 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.121609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.190116
Printed all double excitations greater than 0.062095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3169 %
Double Excitation Contribution : 12.6831 %
||T1||/||T2|| : 2.6238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.651426 |
| 3 2 | 1 1 | 31 | | 0.651426 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.137337 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.137337 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.150846 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.150846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.186887
Printed all double excitations greater than 0.071227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2011 %
Double Excitation Contribution : 98.7989 %
||T1||/||T2|| : 0.1103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | -0.104836 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.213255 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.213255 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.894127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.021919
Printed all double excitations greater than 0.198795
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1137892307 3.0963624744
2 0.1281230219 3.4864047753
3 0.4598712465 12.5137331769
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.859588871458271
@@ 4 2 -112.845255080205987
@@ 4 3 -112.513506855569176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7692 %
Double Excitation Contribution (+/-): 0.2783 % / 1.9525 %
||T1||/||T2|| : 6.6202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.688637 |
| 3 2 | 1 1 | 31 | | 0.688631 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043164 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043161 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.054968 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.054968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9934 %
Double Excitation Contribution (+/-): 0.2573 % / 2.7493 %
||T1||/||T2|| : 5.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.686734 |
| 3 2 | 1 1 | 31 | | 0.686652 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.051514 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.051517 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.070732 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.070724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196970
Printed all double excitations greater than 0.034679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1732 %
Double Excitation Contribution (+/-): 7.2204 % / 92.6065 %
||T1||/||T2|| : 0.0416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.028702 |
| 3 2 | 1 1 | 31 | | -0.028707 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.221247 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.248499 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.221279 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.853367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.008323
Printed all double excitations greater than 0.199827
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -112.9733781021164702
Iter. 1: Coupled cluster CC3 energy : -113.0390693142490335
Iter. 2: Coupled cluster CC3 energy : -113.0300338617556548
Iter. 3: Coupled cluster CC3 energy : -113.0366250455290213
Iter. 4: Coupled cluster CC3 energy : -113.0400382457412007
Iter. 5: Coupled cluster CC3 energy : -113.0398225163311565
Iter. 6: Coupled cluster CC3 energy : -113.0400022745548938
Iter. 7: Coupled cluster CC3 energy : -113.0400449503364655
Iter. 8: Coupled cluster CC3 energy : -113.0400548332720660
Iter. 9: Coupled cluster CC3 energy : -113.0400535147733763
Iter. 10: Coupled cluster CC3 energy : -113.0400538932731678
Iter. 11: Coupled cluster CC3 energy : -113.0400541258663196
Iter. 12: Coupled cluster CC3 energy : -113.0400550978316971
Iter. 13: Coupled cluster CC3 energy : -113.0400552570959718
Iter. 14: Coupled cluster CC3 energy : -113.0400554298474844
Iter. 15: Coupled cluster CC3 energy : -113.0400554383725904
CC3 energy converged to within 0.10D-07 is -113.040055438373
Final 2-norm of the CC vector function: 1.53258225D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.5333646016
Total RSTAR energy: -112.9733781021
Total CC3 energy: -113.0400554384
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
3 4.53917068D-01 9.26223343D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15841792
2 0.25295081
3 0.45391707
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00926223
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.86130901D-01 2.33550580D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.86130901D-01-2.33550580D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15792103
2 0.28613090
3 0.28613090
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02335506
3 -0.02335506
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.82519532D-01 2.81517275D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.82519532D-01-2.81517275D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793852
2 0.28251953
3 0.28251953
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02815173
3 -0.02815173
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81697739D-01 2.84544729D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81697739D-01-2.84544729D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15794173
2 0.28169774
3 0.28169774
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02845447
3 -0.02845447
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81627724D-01 2.82317646D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81627724D-01-2.82317646D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793871
2 0.28162772
3 0.28162772
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02823176
3 -0.02823176
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81675191D-01 2.80503084D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81675191D-01-2.80503084D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28167519
3 0.28167519
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02805031
3 -0.02805031
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81705329D-01 2.79758748D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81705329D-01-2.79758748D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28170533
3 0.28170533
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02797587
3 -0.02797587
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81712052D-01 2.79903339D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81712052D-01-2.79903339D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28171205
3 0.28171205
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799033
3 -0.02799033
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81715150D-01 2.79943140D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81715150D-01-2.79943140D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28171515
3 0.28171515
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799431
3 -0.02799431
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81705392D-01 2.80089452D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81705392D-01-2.80089452D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28170539
3 0.28170539
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02800895
3 -0.02800895
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81715371D-01 2.80228075D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81715371D-01-2.80228075D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28171537
3 0.28171537
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02802281
3 -0.02802281
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81716267D-01 2.80230867D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81716267D-01-2.80230867D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28171627
3 0.28171627
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02802309
3 -0.02802309
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81696582D-01 2.80212253D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81696582D-01-2.80212253D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169658
3 0.28169658
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02802123
3 -0.02802123
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81696099D-01 2.80164425D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81696099D-01-2.80164425D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169610
3 0.28169610
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02801644
3 -0.02801644
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81690939D-01 2.80122334D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81690939D-01-2.80122334D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169094
3 0.28169094
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02801223
3 -0.02801223
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81694682D-01 2.80082418D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81694682D-01-2.80082418D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169468
3 0.28169468
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02800824
3 -0.02800824
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81694066D-01 2.80023656D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81694066D-01-2.80023656D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169407
3 0.28169407
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02800237
3 -0.02800237
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81695559D-01 2.79963706D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81695559D-01-2.79963706D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169556
3 0.28169556
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799637
3 -0.02799637
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81699371D-01 2.79910430D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81699371D-01-2.79910430D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169937
3 0.28169937
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799104
3 -0.02799104
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81702793D-01 2.79845599D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81702793D-01-2.79845599D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28170279
3 0.28170279
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02798456
3 -0.02798456
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81704487D-01 2.79841124D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81704487D-01-2.79841124D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28170449
3 0.28170449
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02798411
3 -0.02798411
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81700872D-01 2.79832101D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81700872D-01-2.79832101D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28170087
3 0.28170087
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02798321
3 -0.02798321
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81695190D-01 2.79830393D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81695190D-01-2.79830393D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169519
3 0.28169519
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02798304
3 -0.02798304
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81690835D-01 2.79905545D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81690835D-01-2.79905545D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169084
3 0.28169084
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799055
3 -0.02799055
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81688620D-01 2.79991473D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81688620D-01-2.79991473D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28168862
3 0.28168862
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799915
3 -0.02799915
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81688960D-01 2.79961681D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81688960D-01-2.79961681D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28168896
3 0.28168896
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799617
3 -0.02799617
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81692545D-01 2.79953552D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81692545D-01-2.79953552D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169255
3 0.28169255
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799536
3 -0.02799536
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81695082D-01 2.79951192D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81695082D-01-2.79951192D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169508
3 0.28169508
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799512
3 -0.02799512
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81694822D-01 2.79957286D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81694822D-01-2.79957286D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169482
3 0.28169482
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799573
3 -0.02799573
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81691411D-01 2.79973900D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81691411D-01-2.79973900D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28169141
3 0.28169141
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799739
3 -0.02799739
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81682714D-01 2.79957375D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81682714D-01-2.79957375D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28168271
3 0.28168271
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799574
3 -0.02799574
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81681303D-01 2.79951562D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81681303D-01-2.79951562D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28168130
3 0.28168130
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799516
3 -0.02799516
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81680310D-01 2.79954776D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81680310D-01-2.79954776D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28168031
3 0.28168031
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799548
3 -0.02799548
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81680592D-01 2.79948070D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81680592D-01-2.79948070D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28168059
3 0.28168059
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799481
3 -0.02799481
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81680143D-01 2.79934676D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81680143D-01-2.79934676D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28168014
3 0.28168014
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799347
3 -0.02799347
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.81679715D-01 2.79937953D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.81679715D-01-2.79937953D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15793459
2 0.28167972
3 0.28167972
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.02799380
3 -0.02799380
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Wed Oct 9 14:54:01 2019
Host name : nazare079.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 1 hour 41 minutes 38 seconds
Total wall time used in DALTON: 10 minutes 14 seconds
QTRACE dump of internal trace stack
========================
level module
========================
6 CCEQ_SOL
5 CC_EXCI
4 CC_DRV
3 CC
2 DALTON
1 DALTON main
========================
Reference in New Issue Copy Permalink