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BSE-PES/Data/diatomics/CO/DZ/co_co-33.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 14:38:03 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ
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-pVDZ
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 3.300
*******************************************************************
*********** 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-pVDZ"
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-pVDZ"
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 1.41454261 Isotope 1
6 : 0.00000000 0.00000000 -1.88545739 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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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 -1.8854573947
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4145426053
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.908081 0.000000 1.000000 0.000000
IC 20.908081 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 24171.47 MHz ( 0.806273 cm-1)
@ Nuclear repulsion energy : 14.545454545455 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O dxy 26
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 0.00359647 0.00914133 0.03049218
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.10 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
-20.681446 -11.339105 -1.351310 -0.799255 -0.539995
-0.293788
Huckel EWMO eigenvalues for symmetry : 2
-0.641560 -0.381540
Huckel EWMO eigenvalues for symmetry : 3
-0.641560 -0.381540
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:38:03 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** 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 )
@ 1 -112.121314124 2.11D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.992942
@ MULPOP C 1.06; O -1.06;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.778175646 3.49D+00 3.43D-01 5 1 1 0
Virial theorem: -V/T = 2.025793
@ MULPOP C -0.85; O 0.85;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.363329555 8.07D-01 -5.85D-01 5 1 1 0
Virial theorem: -V/T = 2.014863
@ MULPOP C 0.09; O -0.09;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.405234776 1.00D-01 -4.19D-02 5 1 1 0
Virial theorem: -V/T = 2.009578
@ MULPOP C 0.42; O -0.42;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.409073487 1.01D-01 -3.84D-03 5 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 2.009178
@ MULPOP C 0.45; O -0.45;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.411752472 7.61D-02 -2.68D-03 5 1 1 0
Virial theorem: -V/T = 2.009153
@ MULPOP C 0.45; O -0.45;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.417054560 4.68D-02 -5.30D-03 5 1 1 0
Virial theorem: -V/T = 2.008284
@ MULPOP C 0.41; O -0.41;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -112.417182783 8.02D-03 -1.28D-04 5 1 1 0
Virial theorem: -V/T = 2.008192
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 9 -112.417223502 5.06D-03 -4.07D-05 5 1 1 0
Virial theorem: -V/T = 2.008027
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 10 -112.417226559 2.47D-04 -3.06D-06 5 1 1 0
Virial theorem: -V/T = 2.008037
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 11 -112.417226555 3.12D-04 3.87D-09 5 1 1 0
Virial theorem: -V/T = 2.008036
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 12 -112.417226566 5.15D-05 -1.12D-08 5 1 1 0
Virial theorem: -V/T = 2.008035
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 13 -112.417226566 4.24D-06 -3.59D-10 5 1 1 0
Virial theorem: -V/T = 2.008035
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 14 -112.417226566 1.12D-06 -2.27D-12 5 1 1 0
Virial theorem: -V/T = 2.008035
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 15 -112.417226566 2.81D-07 -8.53D-14 5 1 1 0
@ *** DIIS converged in 15 iterations !
@ Converged SCF energy, gradient: -112.417226566199 2.81D-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 -20.62266350 -11.52786385 -1.22528317 -0.80463777 -0.48334429
0.17726047 0.58275084 0.63162623 1.24070117 1.30624603
1.53187032 1.86730523 2.45365260 2.98235553 3.39367303
5.80668270
2 B1 -0.46795865 -0.01032613 0.64478538 1.18127187 1.43116356
3.04296558
3 B2 -0.46795865 -0.01032613 0.64478538 1.18127187 1.43116356
3.04296558
4 A2 1.30624603 2.98235553
E(LUMO) : -0.01032613 au (symmetry 2)
- E(HOMO) : -0.46795865 au (symmetry 2)
------------------------------------------
gap : 0.45763252 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.043 0.011
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.417226566199
@ Nuclear repulsion: 14.545454545455
@ Electronic energy: -126.962681111653
@ Final gradient norm: 0.000000280682
Date and time (Linux) : Wed Oct 9 14:38:03 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 -0.0001 0.9997 -0.0005 -0.0246 0.0010 -0.0152 -0.4441
2 C :s -0.0002 -0.0005 0.2289 -1.0520 0.1668 -0.3851 -1.9015
3 C :s 0.0010 0.0026 -0.0455 0.1416 0.0764 -0.1297 2.5556
4 C :pz 0.0003 0.0016 0.1199 0.0564 -0.7694 -0.6383 0.9959
5 C :pz 0.0006 -0.0012 -0.0281 0.0113 0.0723 -0.3663 -1.2012
6 C :dxx -0.0001 -0.0009 -0.0034 -0.0001 0.0021 -0.0138 -0.1249
7 C :dyy -0.0001 -0.0009 -0.0034 -0.0001 0.0021 -0.0138 -0.1249
8 C :dzz 0.0001 -0.0004 0.0108 -0.0075 -0.0268 0.0203 -0.1523
9 O :s 1.0003 -0.0000 -0.0048 0.0030 0.0009 -0.0152 -0.0342
10 O :s 0.0020 0.0002 0.9192 0.3054 0.1739 0.1922 -0.1521
11 O :s -0.0007 0.0001 0.0048 0.0379 0.0874 0.3449 0.2679
12 O :pz -0.0014 -0.0004 -0.0374 0.2054 0.5424 -0.6808 0.1439
13 O :pz 0.0016 0.0003 -0.0037 -0.0053 0.0269 -0.3148 -0.0930
14 O :dxx -0.0005 0.0000 -0.0027 0.0010 0.0013 -0.0053 -0.0127
15 O :dyy -0.0005 0.0000 -0.0027 0.0010 0.0013 -0.0053 -0.0127
16 O :dzz -0.0008 -0.0001 0.0016 -0.0087 -0.0145 -0.0084 -0.0082
Orbital 8 9 10 11 12 13 14
1 C :s -0.4675 0.0390 0.0000 0.0612 0.2672 0.1535 0.0000
2 C :s -1.9175 0.1588 0.0000 0.2018 1.1097 2.4758 0.0000
3 C :s 2.8532 -0.0327 -0.0000 -0.2086 -1.8667 0.4222 -0.0000
4 C :pz -1.0118 0.2109 0.0000 0.3657 -0.1036 0.0359 0.0000
5 C :pz 1.6853 -0.0671 -0.0000 -0.2660 -0.9939 0.2400 -0.0000
6 C :dxx -0.1077 -0.1011 -0.4997 0.2523 0.1787 -0.7945 0.0172
7 C :dyy -0.1077 -0.1011 0.4997 0.2523 0.1787 -0.7945 -0.0172
8 C :dzz -0.1426 0.2613 -0.0000 -0.3421 -0.5088 -0.6302 0.0000
9 O :s 0.0254 -0.2829 0.0000 0.1879 -0.6173 0.1418 0.0000
10 O :s -0.0701 -1.3193 0.0000 0.8972 -2.3465 0.6239 0.0000
11 O :s -0.6783 1.5597 -0.0000 -0.9791 4.0088 -0.9840 -0.0000
12 O :pz -0.2225 -0.9790 -0.0000 -1.0092 0.3515 -0.1562 -0.0000
13 O :pz 0.5138 1.3885 -0.0000 1.0589 -1.3088 0.2827 0.0000
14 O :dxx 0.0185 -0.0882 -0.0107 0.0433 -0.0815 0.0536 -0.4999
15 O :dyy 0.0185 -0.0882 0.0107 0.0433 -0.0815 0.0536 0.4999
16 O :dzz -0.0246 -0.0500 0.0000 0.0317 -0.2709 -0.0830 0.0000
Orbital 15
1 C :s -0.1256
2 C :s -0.9173
3 C :s 0.5589
4 C :pz 0.2799
5 C :pz 0.2863
6 C :dxx 0.0867
7 C :dyy 0.0867
8 C :dzz 0.5138
9 O :s 0.2287
10 O :s 0.8881
11 O :s -1.4075
12 O :pz -0.1590
13 O :pz 0.6709
14 O :dxx 0.3020
15 O :dyy 0.3020
16 O :dzz -0.5727
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px -0.2458 -0.7994 -1.5569 0.0224 -0.1053 -0.0168
2 C :px -0.0407 -0.2072 1.7840 -0.1730 0.2771 0.1110
3 C :dxz -0.0298 0.0088 -0.0298 0.5361 0.8509 0.2114
4 O :px -0.8676 0.3560 -0.0920 -1.1522 0.8121 0.0750
5 O :px -0.0593 0.0805 -0.0566 1.3161 -1.1846 -0.1367
6 O :dxz 0.0138 0.0065 0.0040 -0.0363 -0.1030 1.0011
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py -0.2458 -0.7994 -1.5569 0.0224 -0.1053 -0.0168
2 C :py -0.0407 -0.2072 1.7840 -0.1730 0.2771 0.1110
3 C :dyz -0.0298 0.0088 -0.0298 0.5361 0.8509 0.2114
4 O :py -0.8676 0.3560 -0.0920 -1.1522 0.8121 0.0750
5 O :py -0.0593 0.0805 -0.0566 1.3161 -1.1846 -0.1367
6 O :dyz 0.0138 0.0065 0.0040 -0.0363 -0.1030 1.0011
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9995 -0.0343
2 O :dxy -0.0213 0.9999
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:38:03 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 : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -112.7742644630352373
Iter. 1: Coupled cluster CC2 energy : -112.7670831024605604
Iter. 2: Coupled cluster CC2 energy : -112.8165947626980170
Iter. 3: Coupled cluster CC2 energy : -112.8711069905908602
Iter. 4: Coupled cluster CC2 energy : -112.9615165487763875
Iter. 5: Coupled cluster CC2 energy : -112.8446603085413926
Iter. 6: Coupled cluster CC2 energy : -112.9303012544458511
Iter. 7: Coupled cluster CC2 energy : -112.9422100134030842
Iter. 8: Coupled cluster CC2 energy : -112.9441168583968391
Iter. 9: Coupled cluster CC2 energy : -112.9427705872895160
Iter. 10: Coupled cluster CC2 energy : -112.9430861225679621
Iter. 11: Coupled cluster CC2 energy : -112.9427586398412302
Iter. 12: Coupled cluster CC2 energy : -112.9426331662846223
Iter. 13: Coupled cluster CC2 energy : -112.9426116563722360
Iter. 14: Coupled cluster CC2 energy : -112.9425952407982976
Iter. 15: Coupled cluster CC2 energy : -112.9425943120682518
Iter. 16: Coupled cluster CC2 energy : -112.9425936744446091
Iter. 17: Coupled cluster CC2 energy : -112.9425937580594450
Iter. 18: Coupled cluster CC2 energy : -112.9425935186501135
Iter. 19: Coupled cluster CC2 energy : -112.9425935760933726
Iter. 20: Coupled cluster CC2 energy : -112.9425934919321577
Iter. 21: Coupled cluster CC2 energy : -112.9425934594233070
Iter. 22: Coupled cluster CC2 energy : -112.9425934493737174
Iter. 23: Coupled cluster CC2 energy : -112.9425934469962982
CC2 energy converged to within 0.10D-07 is -112.942593446996
Final 2-norm of the CC vector function: 2.63723047D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4172265662
Total MP2 energy: -112.7742644630
Total CC2 energy: -112.9425934470
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2004594050 5.4547778890
2 0.2154069653 5.8615216950
3 0.4385075114 11.9323963719
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.742134041956547
@@ 1 2 -112.727186481668411
@@ 1 3 -112.504085935585749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7316 %
Double Excitation Contribution : 21.2684 %
||T1||/||T2|| : 1.9240
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 | 45 | | -0.181086 |
| 2 2 | 1 1 | 56 | | 0.605685 |
| 3 3 | 1 1 | 61 | | 0.605685 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.176133 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.296136 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.176133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.177462
Printed all double excitations greater than 0.092235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6148 %
Double Excitation Contribution : 12.3852 %
||T1||/||T2|| : 2.6597
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 | 56 | | 0.655911 |
| 3 3 | 1 1 | 61 | | -0.655911 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.078091 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.078091 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.185549 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.084935 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.185549 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.084935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.187206
Printed all double excitations greater than 0.070385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4498 %
Double Excitation Contribution : 15.5502 %
||T1||/||T2|| : 2.3304
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 | 34 | | -0.381901 |
| 1 1 | 1 5 | 45 | | 0.779422 |
| 2 2 | 1 1 | 56 | | 0.184403 |
| 3 3 | 1 1 | 61 | | 0.184403 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.136367 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.176870 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.176870 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082246 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.138476 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.082246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.183793
Printed all double excitations greater than 0.078867
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1440610604 3.9201008636
2 0.1754136044 4.7732469849
3 0.3036322488 8.2622537808
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.798532386619968
@@ 1 2 -112.767179842600598
@@ 1 3 -112.638961198190742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8578 %
Double Excitation Contribution (+/-): 2.4180 % / 0.7242 %
||T1||/||T2|| : 5.5520
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 | 56 | | 0.686264 |
| 3 3 | 1 1 | 61 | | 0.686264 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.036436 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.036436 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.129157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0786 %
Double Excitation Contribution (+/-): 0.5065 % / 3.4149 %
||T1||/||T2|| : 4.9499
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 | 56 | | 0.686949 |
| 3 3 | 1 1 | 61 | | -0.686949 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.151162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2009 %
Double Excitation Contribution (+/-): 1.0242 % / 1.7749 %
||T1||/||T2|| : 5.8928
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 | 34 | | -0.230081 |
| 1 1 | 1 5 | 45 | | 0.937119 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.055173 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.069257 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.055173 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.069257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033461
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2318564538 6.3091350450
2 0.3671355439 9.9902663433
3 0.4454309844 12.1207936553
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.710736993228295
@@ 2 2 -112.575457903054627
@@ 2 3 -112.497162462604862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0471 %
Double Excitation Contribution : 10.9529 %
||T1||/||T2|| : 2.8513
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 | 21 | | 0.930542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.157040 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.132654 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.093240 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.102651 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.090089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.188730
Printed all double excitations greater than 0.066190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9109 %
Double Excitation Contribution : 9.0891 %
||T1||/||T2|| : 3.1626
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 | 26 | | 0.942891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.168623 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.135203 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.071521 |
| 1 1 2 1 | 5 9 1 5 | 30 53 | 2006 | 0.062377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190694
Printed all double excitations greater than 0.060296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0423 %
Double Excitation Contribution : 28.9577 %
||T1||/||T2|| : 1.5663
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 | 26 | | 0.238298 |
| 2 1 | 1 4 | 16 | | 0.785475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.184676 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.135159 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.137335 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.291324 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.247980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.168573
Printed all double excitations greater than 0.107625
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1896525649 5.1607088096
2 0.3229547751 8.7880464666
3 0.3525949091 9.5945955432
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.752940882105761
@@ 2 2 -112.619638671936642
@@ 2 3 -112.589998537850747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1308 %
Double Excitation Contribution (+/-): 0.8263 % / 2.0429 %
||T1||/||T2|| : 5.8183
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 | 16 | | -0.251341 |
| 2 1 | 1 5 | 21 | | 0.940354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.052988 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.054195 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.070883 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.034761 |
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.034122 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | 0.036870 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.033877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1200 %
Double Excitation Contribution (+/-): 0.6418 % / 2.2382 %
||T1||/||T2|| : 5.8071
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 | 26 | | 0.926234 |
| 2 1 | 1 4 | 16 | | 0.298843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.079928 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.054390 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.061765 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.036573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1533 %
Double Excitation Contribution (+/-): 1.1850 % / 3.6617 %
||T1||/||T2|| : 4.4309
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 | 26 | | 0.686591 |
| 2 1 | 1 4 | 16 | | -0.650759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.061457 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.044447 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.046242 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.067995 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.076447 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.095861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044030
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2318564538 6.3091350450
2 0.3671355439 9.9902663433
3 0.4454309844 12.1207936553
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.710736993228309
@@ 3 2 -112.575457903054627
@@ 3 3 -112.497162462604862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0471 %
Double Excitation Contribution : 10.9529 %
||T1||/||T2|| : 2.8513
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 | 21 | | 0.930542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.132654 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.157040 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.090089 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.093240 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.102651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.188730
Printed all double excitations greater than 0.066190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9109 %
Double Excitation Contribution : 9.0891 %
||T1||/||T2|| : 3.1626
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 | 28 | | 0.942891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.071521 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.135203 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.168623 |
| 3 2 1 2 | 3 2 3 1 | 13 57 | 2141 | 0.062377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.190694
Printed all double excitations greater than 0.060296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0423 %
Double Excitation Contribution : 28.9577 %
||T1||/||T2|| : 1.5663
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 | 28 | | 0.238298 |
| 3 1 | 1 4 | 16 | | 0.785475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.135159 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.184676 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.137335 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.247980 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.291324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.168573
Printed all double excitations greater than 0.107625
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1896525649 5.1607088096
2 0.3229547751 8.7880464666
3 0.3525949091 9.5945955432
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.752940882105761
@@ 3 2 -112.619638671936642
@@ 3 3 -112.589998537850747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1308 %
Double Excitation Contribution (+/-): 0.8263 % / 2.0429 %
||T1||/||T2|| : 5.8183
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 | 16 | | -0.251341 |
| 3 1 | 1 5 | 21 | | 0.940354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.070883 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.052988 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | 0.034761 |
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.034122 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | 0.036870 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.036008 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.054195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.033877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1200 %
Double Excitation Contribution (+/-): 0.6418 % / 2.2382 %
||T1||/||T2|| : 5.8071
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 | 28 | | 0.926234 |
| 3 1 | 1 4 | 16 | | 0.298843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.061765 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.036573 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.079928 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.054390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1533 %
Double Excitation Contribution (+/-): 1.1850 % / 3.6617 %
||T1||/||T2|| : 4.4309
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 | 28 | | 0.686591 |
| 3 1 | 1 4 | 16 | | -0.650759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.061457 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.046242 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.095861 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.067995 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.044447 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.076447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044030
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2004965095 5.4557875535
2 0.2154069844 5.8615222136
3 0.7293419338 19.8464035803
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.742096937470194
@@ 4 2 -112.727186462611201
@@ 4 3 -112.213251513225160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7971 %
Double Excitation Contribution : 15.2029 %
||T1||/||T2|| : 2.3617
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 | 16 | | 0.645420 |
| 3 2 | 1 1 | 11 | | -0.645326 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.163053 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.163055 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.163081 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.163079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.184171
Printed all double excitations greater than 0.077982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3632 %
Double Excitation Contribution : 18.6368 %
||T1||/||T2|| : 2.0894
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 | 16 | | 0.632078 |
| 3 2 | 1 1 | 11 | | 0.632076 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.185771 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.171839 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.171840 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.185772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.180403
Printed all double excitations greater than 0.086341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1227 %
Double Excitation Contribution : 26.8773 %
||T1||/||T2|| : 1.6494
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 | 16 | | 0.188734 |
| 2 3 | 2 1 | 17 | | -0.573431 |
| 3 2 | 1 1 | 11 | | 0.188623 |
| 3 2 | 2 1 | 12 | | -0.573054 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.115180 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.208816 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.115248 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.209081 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.209210 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.208951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.171024
Printed all double excitations greater than 0.103687
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1754220185 4.7734759432
2 0.1973164559 5.3692538926
3 0.7312368589 19.8979671159
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.767171428538134
@@ 4 2 -112.745276991092268
@@ 4 3 -112.211356588098980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0787 %
Double Excitation Contribution (+/-): 0.5064 % / 3.4149 %
||T1||/||T2|| : 4.9499
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 | 16 | | 0.687007 |
| 3 2 | 1 1 | 11 | | 0.686888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.079271 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.071880 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.071899 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.079284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9243 %
Double Excitation Contribution (+/-): 0.5477 % / 4.5280 %
||T1||/||T2|| : 4.3245
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 | 16 | | -0.682831 |
| 3 2 | 1 1 | 11 | | 0.682880 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.093211 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.078312 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.078313 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.093204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194858
Printed all double excitations greater than 0.045059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7900 %
Double Excitation Contribution (+/-): 2.1772 % / 8.0327 %
||T1||/||T2|| : 2.9655
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 | 17 | | -0.639292 |
| 3 2 | 1 1 | 11 | | 0.189653 |
| 3 2 | 2 1 | 12 | | -0.640506 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.076793 |
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | -0.081750 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.111583 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.076577 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.111819 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | 0.081594 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.111600 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.111376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.189515
Printed all double excitations greater than 0.063906
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.9425934469962982
Iter. 1: Coupled cluster CCSD energy : -112.6270459960402519
Iter. 2: Coupled cluster CCSD energy : -112.7858105386919760
Iter. 3: Coupled cluster CCSD energy : -112.8139867942976053
Iter. 4: Coupled cluster CCSD energy : -112.8082503513405754
Iter. 5: Coupled cluster CCSD energy : -112.7992617890613332
Iter. 6: Coupled cluster CCSD energy : -112.7965114549439392
Iter. 7: Coupled cluster CCSD energy : -112.7954349391364701
Iter. 8: Coupled cluster CCSD energy : -112.7951870174089208
Iter. 9: Coupled cluster CCSD energy : -112.7951061532095167
Iter. 10: Coupled cluster CCSD energy : -112.7951581250785580
Iter. 11: Coupled cluster CCSD energy : -112.7951363036732175
Iter. 12: Coupled cluster CCSD energy : -112.7951304066716034
Iter. 13: Coupled cluster CCSD energy : -112.7951351100638817
Iter. 14: Coupled cluster CCSD energy : -112.7951364864894401
Iter. 15: Coupled cluster CCSD energy : -112.7951378756682317
Iter. 16: Coupled cluster CCSD energy : -112.7951384582303831
Iter. 17: Coupled cluster CCSD energy : -112.7951383660484765
Iter. 18: Coupled cluster CCSD energy : -112.7951384437951816
Iter. 19: Coupled cluster CCSD energy : -112.7951384195326767
Iter. 20: Coupled cluster CCSD energy : -112.7951384302691196
Iter. 21: Coupled cluster CCSD energy : -112.7951384359763836
CCSD energy converged to within 0.10D-07 is -112.795138435976
Final 2-norm of the CC vector function: 5.61806264D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4172265662
Total RSTAR energy: -112.9425934470
Total CCSD energy: -112.7951384360
+--------------------------------------------+
! 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: 3902
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
3 4.67567264D-01 2.36325910D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.09210034
2 0.18764371
3 0.46756726
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00236326
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0921003443 2.5061778541
2 0.1876441313 5.1060565507
3 0.4565580974 12.4235778013
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.703038091693941
@@ 1 2 -112.607494304707288
@@ 1 3 -112.338580338620389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3971 %
Double Excitation Contribution : 10.6029 %
||T1||/||T2|| : 2.9037
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 | 56 | | 0.663992 |
| 3 3 | 1 1 | 61 | | -0.663992 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.088464 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.088464 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.171639 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.171639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.189100
Printed all double excitations greater than 0.065124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3019 %
Double Excitation Contribution : 10.6981 %
||T1||/||T2|| : 2.8892
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 | 45 | | -0.433651 |
| 2 2 | 1 1 | 56 | | 0.585930 |
| 3 3 | 1 1 | 61 | | 0.585930 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.145605 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.156341 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.145605 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.088860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.188999
Printed all double excitations greater than 0.065416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4443 %
Double Excitation Contribution : 92.5557 %
||T1||/||T2|| : 0.2836
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 | 34 | | -0.229170 |
| 1 1 | 1 5 | 45 | | 0.106917 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | 0.270122 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.576920 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | 0.270122 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.576920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.054569
Printed all double excitations greater than 0.192412
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.0450017371 1.2245595589
2 0.0709007051 1.9293063285
3 0.2297938461 6.2530086340
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.750136698856636
@@ 1 2 -112.724237730828605
@@ 1 3 -112.565344589924024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7730 %
Double Excitation Contribution (+/-): 1.1972 % / 1.0298 %
||T1||/||T2|| : 6.6260
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 | 56 | | 0.689363 |
| 3 3 | 1 1 | 61 | | 0.689363 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.043915 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.049305 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.043915 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.049305 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.079117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197760
Printed all double excitations greater than 0.029846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1021 %
Double Excitation Contribution (+/-): 0.3401 % / 2.5578 %
||T1||/||T2|| : 5.7886
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 | 56 | | 0.691932 |
| 3 3 | 1 1 | 61 | | -0.691932 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.053757 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.053757 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.116331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5692 %
Double Excitation Contribution (+/-): 0.2790 % / 1.1518 %
||T1||/||T2|| : 8.3002
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 | 45 | | 0.969647 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | -0.027205 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | -0.038460 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.030832 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | -0.027205 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | -0.038460 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.030832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023923
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.1406407053 3.8270282680
2 0.2450096003 6.6670503677
3 0.3850169226 10.4768434079
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.654497730658861
@@ 2 2 -112.550128835719633
@@ 2 3 -112.410121513388020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2369 %
Double Excitation Contribution : 9.7631 %
||T1||/||T2|| : 3.0402
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 | 21 | | 0.939493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087869 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.088483 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.186005 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.103345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.189986
Printed all double excitations greater than 0.062492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9367 %
Double Excitation Contribution : 11.0633 %
||T1||/||T2|| : 2.8353
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 | 26 | | 0.933019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.223178 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.121459 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | -0.101691 |
| 4 3 1 1 | 2 1 4 5 | 8 21 | 2878 | -0.072044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.188612
Printed all double excitations greater than 0.066523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9939 %
Double Excitation Contribution : 64.0061 %
||T1||/||T2|| : 0.7499
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 | 16 | | 0.579025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.348549 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.436610 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | 3056 | 0.272873 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.353682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.119990
Printed all double excitations greater than 0.160008
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1010847796 2.7506567765
2 0.2037599401 5.5445900164
3 0.2909664280 7.9175992653
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.694053656337303
@@ 2 2 -112.591378495884456
@@ 2 3 -112.504172007946195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0228 %
Double Excitation Contribution (+/-): 0.2778 % / 1.6995 %
||T1||/||T2|| : 7.0410
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 | 21 | | 0.964491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.031633 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.028285 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.070656 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.049762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198013
Printed all double excitations greater than 0.028123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3846 %
Double Excitation Contribution (+/-): 0.2250 % / 2.3904 %
||T1||/||T2|| : 6.1020
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 | 26 | | 0.967636 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.105164 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.034799 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.070014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1674 %
Double Excitation Contribution (+/-): 0.6965 % / 11.1361 %
||T1||/||T2|| : 2.7297
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 | 16 | | -0.905022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.094889 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.075787 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.116464 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.115286 |
| 4 1 1 3 | 2 3 3 1 | 6 30 | (-) 3056 | 0.166250 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.165532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.187795
Printed all double excitations greater than 0.068797
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.1406407053 3.8270282680
2 0.2450096003 6.6670503677
3 0.3850169226 10.4768434079
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.654497730658861
@@ 3 2 -112.550128835719633
@@ 3 3 -112.410121513388020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2369 %
Double Excitation Contribution : 9.7631 %
||T1||/||T2|| : 3.0402
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 | 21 | | 0.939493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087869 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.103345 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.088483 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.186005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.189986
Printed all double excitations greater than 0.062492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9367 %
Double Excitation Contribution : 11.0633 %
||T1||/||T2|| : 2.8353
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 | 28 | | 0.933019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | -0.101691 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.121459 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.223178 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | 3066 | -0.072044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.188612
Printed all double excitations greater than 0.066523
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.9939 %
Double Excitation Contribution : 64.0061 %
||T1||/||T2|| : 0.7499
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 | 16 | | 0.579025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.348549 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.436610 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.353682 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | 2866 | 0.272873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.119990
Printed all double excitations greater than 0.160008
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1010847796 2.7506567765
2 0.2037599401 5.5445900164
3 0.2909664280 7.9175992653
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.694053656337303
@@ 3 2 -112.591378495884456
@@ 3 3 -112.504172007946210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0228 %
Double Excitation Contribution (+/-): 0.2778 % / 1.6995 %
||T1||/||T2|| : 7.0410
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 | 21 | | 0.964491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.031633 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.028285 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.049762 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.070656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198013
Printed all double excitations greater than 0.028123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3846 %
Double Excitation Contribution (+/-): 0.2250 % / 2.3904 %
||T1||/||T2|| : 6.1020
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 | 28 | | 0.967636 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.070014 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.105164 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.034799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1674 %
Double Excitation Contribution (+/-): 0.6965 % / 11.1361 %
||T1||/||T2|| : 2.7297
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 | 16 | | -0.905022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.075787 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.094889 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.116464 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.115286 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.165532 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (-) 2866 | 0.166250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.187795
Printed all double excitations greater than 0.068797
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.0891088169 2.4247742543
2 0.0920997655 2.5061621043
3 0.4324852808 11.7685231409
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.706029619034126
@@ 4 2 -112.703038670489221
@@ 4 3 -112.362653155178918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5115 %
Double Excitation Contribution : 12.4885 %
||T1||/||T2|| : 2.6471
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 | 16 | | 0.656986 |
| 3 2 | 1 1 | 11 | | -0.656987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.144071 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.091114 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.144071 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.144071 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.091114 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.144071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.187095
Printed all double excitations greater than 0.070678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1610 %
Double Excitation Contribution : 15.8390 %
||T1||/||T2|| : 2.3051
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 | 16 | | 0.644254 |
| 3 2 | 1 1 | 11 | | 0.644254 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.173330 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | -0.085836 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.159734 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.159734 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.085836 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.173330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.183479
Printed all double excitations greater than 0.079596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4049 %
Double Excitation Contribution : 99.5951 %
||T1||/||T2|| : 0.0638
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 | 16 | | 0.017525 |
| 3 2 | 1 1 | 11 | | 0.017526 |
| 4 1 | 1 5 | 9 | | 0.057333 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.234568 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.234568 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.891715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.012726
Printed all double excitations greater than 0.199595
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.0708987649 1.9292535316
2 0.0833495332 2.2680561712
3 0.3871711744 10.5354635805
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.724239671078962
@@ 4 2 -112.711788902792193
@@ 4 3 -112.407967261617202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1020 %
Double Excitation Contribution (+/-): 0.3401 % / 2.5579 %
||T1||/||T2|| : 5.7885
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 | 16 | | 0.691928 |
| 3 2 | 1 1 | 11 | | 0.691937 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.064610 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.053756 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.051730 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.051729 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.053755 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.064609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197081
Printed all double excitations greater than 0.034047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2275 %
Double Excitation Contribution (+/-): 0.2949 % / 3.4776 %
||T1||/||T2|| : 5.0505
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 | 16 | | -0.689017 |
| 3 2 | 1 1 | 11 | | 0.689013 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.081290 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | 0.051847 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.060758 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.060758 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.051847 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.081290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0925 %
Double Excitation Contribution (+/-): 5.4364 % / 94.4710 %
||T1||/||T2|| : 0.0304
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 | 16 | | 0.019898 |
| 3 2 | 1 1 | 11 | | -0.019901 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | -0.254779 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.219759 |
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | -0.254778 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.859194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.006084
Printed all double excitations greater than 0.199907
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -112.7951384359763836
Iter. 1: Coupled cluster CC3 energy : -112.8755035468457066
Iter. 2: Coupled cluster CC3 energy : -112.8682734270091714
Iter. 3: Coupled cluster CC3 energy : -112.8933476689319519
Iter. 4: Coupled cluster CC3 energy : -112.9039433575108973
Iter. 5: Coupled cluster CC3 energy : -112.9027666307404445
Iter. 6: Coupled cluster CC3 energy : -112.9031858597988816
Iter. 7: Coupled cluster CC3 energy : -112.9030929407739876
Iter. 8: Coupled cluster CC3 energy : -112.9031336986375464
Iter. 9: Coupled cluster CC3 energy : -112.9031300546728716
Iter. 10: Coupled cluster CC3 energy : -112.9031260271942614
Iter. 11: Coupled cluster CC3 energy : -112.9031251134865954
Iter. 12: Coupled cluster CC3 energy : -112.9031246759678595
Iter. 13: Coupled cluster CC3 energy : -112.9031244048478300
Iter. 14: Coupled cluster CC3 energy : -112.9031241597245128
Iter. 15: Coupled cluster CC3 energy : -112.9031241435858988
Iter. 16: Coupled cluster CC3 energy : -112.9031241475148875
CC3 energy converged to within 0.10D-07 is -112.903124147515
Final 2-norm of the CC vector function: 6.70987209D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4172265662
Total RSTAR energy: -112.7951384360
Total CC3 energy: -112.9031241475
+--------------------------------------------+
! 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: 3902
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
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.456558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0426143178 1.1595945733
2 0.1433145847 3.8997882270
3 0.1669711959 4.5435173625
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.860509829759906
@@ 1 2 -112.759809562819243
@@ 1 3 -112.736152951657459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8326 %
Double Excitation Contribution : 70.1674 %
||T1||/||T2|| : 0.6520
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 | 56 | | 0.380843 |
| 3 3 | 1 1 | 61 | | 0.380843 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.220006 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.698945 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.220006 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.196312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.109239
Printed all double excitations greater than 0.167532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.6089 %
Double Excitation Contribution : 30.3911 %
||T1||/||T2|| : 1.5134
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 | 56 | | 0.584121 |
| 3 3 | 1 1 | 61 | | -0.584121 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.345044 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | -0.116069 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.345044 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | 0.116069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.166864
Printed all double excitations greater than 0.110256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9573 %
Double Excitation Contribution : 31.0427 %
||T1||/||T2|| : 1.4904
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 | 45 | | -0.313425 |
| 2 2 | 1 1 | 56 | | 0.540183 |
| 3 3 | 1 1 | 61 | | 0.540183 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.118883 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.118883 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.306007 |
| 2 3 3 2 | 1 1 1 1 | 16 11 | 3758 | -0.369956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.166081
Printed all double excitations greater than 0.111432
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
2 2.44370164D-01-2.13828554D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.44370164D-01 2.13828554D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16257539
2 0.24437016
3 0.24437016
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 -0.02138286
3 0.02138286
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.35635704D-01 3.17110467D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.35635704D-01-3.17110467D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.16222048
2 0.23563570
3 0.23563570
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03171105
3 -0.03171105
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33961953D-01 3.70297390D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33961953D-01-3.70297390D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15825842
2 0.23396195
3 0.23396195
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03702974
3 -0.03702974
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33408238D-01 3.75288220D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33408238D-01-3.75288220D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15749965
2 0.23340824
3 0.23340824
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03752882
3 -0.03752882
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33230771D-01 3.80358910D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33230771D-01-3.80358910D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15716539
2 0.23323077
3 0.23323077
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03803589
3 -0.03803589
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33154231D-01 3.80447116D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33154231D-01-3.80447116D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15690571
2 0.23315423
3 0.23315423
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03804471
3 -0.03804471
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33058466D-01 3.80541865D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33058466D-01-3.80541865D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15695866
2 0.23305847
3 0.23305847
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03805419
3 -0.03805419
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33123746D-01 3.80397442D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33123746D-01-3.80397442D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697858
2 0.23312375
3 0.23312375
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03803974
3 -0.03803974
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33119432D-01 3.80738848D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33119432D-01-3.80738848D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23311943
3 0.23311943
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03807388
3 -0.03807388
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33122938D-01 3.81093305D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33122938D-01-3.81093305D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23312294
3 0.23312294
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03810933
3 -0.03810933
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33049801D-01 3.80745691D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33049801D-01-3.80745691D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23304980
3 0.23304980
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03807457
3 -0.03807457
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32940993D-01 3.79187942D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32940993D-01-3.79187942D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23294099
3 0.23294099
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03791879
3 -0.03791879
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33011859D-01 3.79075309D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33011859D-01-3.79075309D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23301186
3 0.23301186
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03790753
3 -0.03790753
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33057439D-01 3.79162766D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33057439D-01-3.79162766D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23305744
3 0.23305744
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03791628
3 -0.03791628
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33045768D-01 3.79051921D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33045768D-01-3.79051921D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23304577
3 0.23304577
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03790519
3 -0.03790519
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33021118D-01 3.78900653D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33021118D-01-3.78900653D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23302112
3 0.23302112
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03789007
3 -0.03789007
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.33000314D-01 3.78703918D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.33000314D-01-3.78703918D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23300031
3 0.23300031
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03787039
3 -0.03787039
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32982729D-01 3.78703625D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32982729D-01-3.78703625D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23298273
3 0.23298273
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03787036
3 -0.03787036
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32970678D-01 3.78706281D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32970678D-01-3.78706281D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23297068
3 0.23297068
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03787063
3 -0.03787063
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32948055D-01 3.78572876D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32948055D-01-3.78572876D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23294806
3 0.23294806
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03785729
3 -0.03785729
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32866555D-01 3.78120777D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32866555D-01-3.78120777D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23286655
3 0.23286655
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03781208
3 -0.03781208
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32860640D-01 3.78176877D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32860640D-01-3.78176877D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23286064
3 0.23286064
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03781769
3 -0.03781769
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32862069D-01 3.78377578D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32862069D-01-3.78377578D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23286207
3 0.23286207
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03783776
3 -0.03783776
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32859810D-01 3.78536693D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32859810D-01-3.78536693D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23285981
3 0.23285981
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03785367
3 -0.03785367
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32856338D-01 3.78533046D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32856338D-01-3.78533046D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23285634
3 0.23285634
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03785330
3 -0.03785330
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32863190D-01 3.78523835D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32863190D-01-3.78523835D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23286319
3 0.23286319
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03785238
3 -0.03785238
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32870278D-01 3.78469480D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32870278D-01-3.78469480D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23287028
3 0.23287028
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03784695
3 -0.03784695
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32866428D-01 3.78426982D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32866428D-01-3.78426982D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23286643
3 0.23286643
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03784270
3 -0.03784270
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32867947D-01 3.78397980D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32867947D-01-3.78397980D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23286795
3 0.23286795
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03783980
3 -0.03783980
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32865166D-01 3.78381520D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32865166D-01-3.78381520D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23286517
3 0.23286517
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03783815
3 -0.03783815
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32867563D-01 3.78344408D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32867563D-01-3.78344408D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23286756
3 0.23286756
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03783444
3 -0.03783444
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32870896D-01 3.78388664D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32870896D-01-3.78388664D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23287090
3 0.23287090
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03783887
3 -0.03783887
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32872083D-01 3.78381671D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32872083D-01-3.78381671D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23287208
3 0.23287208
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03783817
3 -0.03783817
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32874173D-01 3.78377110D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32874173D-01-3.78377110D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23287417
3 0.23287417
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03783771
3 -0.03783771
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32876067D-01 3.78401653D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32876067D-01-3.78401653D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23287607
3 0.23287607
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03784017
3 -0.03784017
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32873093D-01 3.78397412D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32873093D-01-3.78397412D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23287309
3 0.23287309
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03783974
3 -0.03783974
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32874976D-01 3.78402991D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32874976D-01-3.78402991D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23287498
3 0.23287498
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03784030
3 -0.03784030
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32869324D-01 3.78354658D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32869324D-01-3.78354658D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23286932
3 0.23286932
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03783547
3 -0.03783547
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32870808D-01 3.78372951D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32870808D-01-3.78372951D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23287081
3 0.23287081
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03783730
3 -0.03783730
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
2 2.32900582D-01 3.78887465D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 2.32900582D-01-3.78887465D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15697701
2 0.23290058
3 0.23290058
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.03788875
3 -0.03788875
==== 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 14:39:12 2019
Host name : nazare079.cluster
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
Total CPU time used in DALTON: 8 minutes 55 seconds
Total wall time used in DALTON: 1 minute 9 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
========================
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