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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 17:21:23 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
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
.FREEZE
1 0
*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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/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
----------------------------
3 : 0.00000000 0.00000000 -0.23864757 Isotope 1
1 : 0.00000000 0.00000000 1.66135243 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
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
H 1 1.0000 7 5 [4s1p|2s1p]
----------------------------------------------------------------------
total: 2 4.0000 34 20
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2386475661
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.890846 0.000000 1.000000 0.000000
IC 0.890846 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 567302.15 MHz ( 18.923163 cm-1)
@ Nuclear repulsion energy : 1.578947368421 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
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 0.94540974 2.40299171 8.01551754
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.02 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: 4 1 1 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
-2.520012 -0.556603 -0.160768 -0.066617
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:21:23 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 4
@ 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 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 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 -7.85672241114 4.92D-01 -7.86D+00 2 0 0 0
Virial theorem: -V/T = 1.914647
@ MULPOP Li 0.58; H -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.88051054730 1.35D-01 -2.38D-02 2 0 0 0
Virial theorem: -V/T = 1.938877
@ MULPOP Li -0.07; H 0.07;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.88349237648 3.40D-02 -2.98D-03 2 0 0 0
Virial theorem: -V/T = 1.944238
@ MULPOP Li -0.24; H 0.24;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -7.88397388971 1.05D-02 -4.82D-04 2 0 0 0
Virial theorem: -V/T = 1.945114
@ MULPOP Li -0.25; H 0.25;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -7.88404109597 2.47D-03 -6.72D-05 2 0 0 0
Virial theorem: -V/T = 1.945315
@ MULPOP Li -0.25; H 0.25;
-----------------------------------------------------------------------------
@ 6 -7.88404537691 2.65D-04 -4.28D-06 2 0 0 0
Virial theorem: -V/T = 1.945350
@ MULPOP Li -0.25; H 0.25;
-----------------------------------------------------------------------------
@ 7 -7.88404541392 2.64D-05 -3.70D-08 2 0 0 0
Virial theorem: -V/T = 1.945361
@ MULPOP Li -0.25; H 0.25;
-----------------------------------------------------------------------------
@ 8 -7.88404541413 3.79D-06 -2.07D-10 2 0 0 0
Virial theorem: -V/T = 1.945362
@ MULPOP Li -0.25; H 0.25;
-----------------------------------------------------------------------------
@ 9 -7.88404541413 5.30D-07 -4.28D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.884045414131 5.30D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.44012497 -0.32189947 0.00792878 0.09375802 0.14806545
0.33597300 0.37678342 0.67535069 0.91700779 1.44206216
2.43233679
2 B1 0.04620405 0.18439482 0.37112793 1.79491265
3 B2 0.04620405 0.18439482 0.37112793 1.79491265
4 A2 0.37678342
E(LUMO) : 0.00792878 au (symmetry 1)
- E(HOMO) : -0.32189947 au (symmetry 1)
------------------------------------------
gap : 0.32982825 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.884045414131
@ Nuclear repulsion: 1.578947368421
@ Electronic energy: -9.462992782552
@ Final gradient norm: 0.000000530480
Date and time (Linux) : Wed Oct 9 17:21:23 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 Li :s 0.9869 -0.0291 -0.0453 0.0436 -0.0991 0.0595 0.0000
2 Li :s -0.0201 0.5412 0.0548 0.1255 -0.6126 0.1488 0.0000
3 Li :s -0.0002 0.0180 0.8876 -0.7725 1.4451 -0.3211 -0.0000
4 Li :pz -0.0157 0.4576 -0.1142 0.4542 1.0070 0.2571 0.0000
5 Li :pz 0.0043 -0.0571 -0.5147 -1.0600 -0.4167 -0.1827 -0.0000
6 Li :dxx 0.0023 -0.0274 -0.0406 0.0062 -0.1638 0.3423 -0.5000
7 Li :dyy 0.0023 -0.0274 -0.0406 0.0062 -0.1638 0.3423 0.5000
8 Li :dzz -0.0011 0.0368 0.0138 0.0383 -0.1377 -0.4704 0.0000
9 H :s 0.0340 0.8163 -0.1490 0.1692 -0.0663 -0.1853 -0.0000
10 H :s -0.0014 -0.4526 -0.1294 0.1556 -0.5158 0.1905 -0.0000
11 H :pz -0.0023 -0.0305 0.0163 -0.0130 0.0549 0.0188 -0.0000
Orbital 8 9 10 11
1 Li :s 0.3952 0.2908 -2.7511 4.3272
2 Li :s 2.3123 1.6034 -7.0169 9.8816
3 Li :s 0.5740 0.1174 0.8291 -0.9428
4 Li :pz -0.6009 0.0435 -3.1947 3.9874
5 Li :pz 0.2330 -0.2941 0.4142 -0.5367
6 Li :dxx -0.7206 -0.6718 0.9743 -1.3731
7 Li :dyy -0.7206 -0.6718 0.9743 -1.3731
8 Li :dzz -1.0190 -0.5534 -0.1636 -0.3102
9 H :s 0.9416 -2.3174 0.6452 -0.2674
10 H :s -0.4533 2.8898 4.7900 -6.6923
11 H :pz 0.0116 0.1705 0.6438 0.9921
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0521 -1.2752 0.1303 -0.3924
2 Li :px 0.9643 0.8477 -0.0368 0.1603
3 Li :dxz -0.0519 0.0946 1.0007 -0.3428
4 H :px 0.0129 -0.0022 -0.0199 1.1085
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0521 -1.2752 0.1303 -0.3924
2 Li :py 0.9643 0.8477 -0.0368 0.1603
3 Li :dyz -0.0519 0.0946 1.0007 -0.3428
4 H :py 0.0129 -0.0022 -0.0199 1.1085
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:23 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4401
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -7.9086029012466206
Iter. 1: Coupled cluster CC2 energy : -7.9086020886859956
Iter. 2: Coupled cluster CC2 energy : -7.9086593125986315
Iter. 3: Coupled cluster CC2 energy : -7.9086660562350470
Iter. 4: Coupled cluster CC2 energy : -7.9086647860582655
Iter. 5: Coupled cluster CC2 energy : -7.9086649705874414
Iter. 6: Coupled cluster CC2 energy : -7.9086649876453858
Iter. 7: Coupled cluster CC2 energy : -7.9086649895417063
CC2 energy converged to within 0.10D-07 is -7.908664989542
Final 2-norm of the CC vector function: 1.06460930D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8840454141
Total MP2 energy: -7.9086029012
Total CC2 energy: -7.9086649895
+--------------------------------------------+
! 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: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1491726151 4.0591933438
2 0.2555837188 6.9547867689
3 0.2859901839 7.7821887746
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.759492374414678
@@ 1 2 -7.653081270785013
@@ 1 3 -7.622674805632422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6584 %
Double Excitation Contribution : 3.3416 %
||T1||/||T2|| : 5.3783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.917576 |
| 1 1 | 3 1 | 3 | | -0.315034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078204 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105993 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.076801 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.052545 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.053037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9994 %
Double Excitation Contribution : 3.0006 %
||T1||/||T2|| : 5.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.966244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050414 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115462 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.054241 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.063648 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.054928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2081 %
Double Excitation Contribution : 3.7919 %
||T1||/||T2|| : 5.0370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.329637 |
| 1 1 | 3 1 | 3 | | 0.911965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040337 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045619 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085624 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.100847 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.077868 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.052836 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196171
Printed all double excitations greater than 0.038946
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1296073620 3.5267957236
2 0.2255373391 6.1371831878
3 0.2856333977 7.7724801282
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.779057627549951
@@ 1 2 -7.683127650447812
@@ 1 3 -7.623031591835485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5220 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4780 %
||T1||/||T2|| : 14.4289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.875038 |
| 1 1 | 2 1 | 2 | | -0.350725 |
| 1 1 | 3 1 | 3 | | -0.276927 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034860 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034824 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.025778 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.027771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3531 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6469 %
||T1||/||T2|| : 12.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.304454 |
| 1 1 | 2 1 | 2 | | 0.901458 |
| 1 1 | 3 1 | 3 | | -0.240991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052587 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.016756 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026386 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.033796 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.030099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1005 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8995 %
||T1||/||T2|| : 10.4962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.347937 |
| 1 1 | 3 1 | 3 | | 0.919162 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037288 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.033765 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.048254 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.038311 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.028813 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.028258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018969
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1897356869 5.1629706750
2 0.2937209746 7.9925542902
3 0.4613471970 12.5538958310
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.718929302625716
@@ 2 2 -7.614944014947705
@@ 2 3 -7.447317792569796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7952 %
Double Excitation Contribution : 4.2048 %
||T1||/||T2|| : 4.7731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.893935 |
| 2 1 | 2 1 | 2 | | -0.396279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087330 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111744 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081476 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.062827 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.058936 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.045185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.195750
Printed all double excitations greater than 0.041011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3750 %
Double Excitation Contribution : 3.6250 %
||T1||/||T2|| : 5.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.394098 |
| 2 1 | 2 1 | 2 | | 0.898843 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041677 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070842 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070029 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080243 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.083933 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.043478 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.060168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0546 %
Double Excitation Contribution : 2.9454 %
||T1||/||T2|| : 5.7403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.984231 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.035561 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.035943 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.052718 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084673 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.066190 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.070612 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.067332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.034324
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1646348314 4.4799416515
2 0.2772639961 7.5447371244
3 0.4175852819 11.3630735459
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.744030158144624
@@ 2 2 -7.631400993480108
@@ 2 3 -7.491079707651449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5004 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4996 %
||T1||/||T2|| : 14.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.806925 |
| 2 1 | 2 1 | 2 | | -0.553030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025148 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038719 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026696 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.025270 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.024597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1643 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8357 %
||T1||/||T2|| : 10.8934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.573867 |
| 2 1 | 2 1 | 2 | | 0.795210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028978 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042044 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027263 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.025440 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022115 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026847 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.037393 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025027 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.021323 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.020866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4313 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5687 %
||T1||/||T2|| : 13.2232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.244244 |
| 2 1 | 3 1 | 3 | | 0.963798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.018279 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.017425 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031510 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037658 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030421 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.021801 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015082
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1897356869 5.1629706750
2 0.2937209746 7.9925542902
3 0.4613471970 12.5538958310
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.718929302625716
@@ 3 2 -7.614944014947706
@@ 3 3 -7.447317792569796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7952 %
Double Excitation Contribution : 4.2048 %
||T1||/||T2|| : 4.7731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.893935 |
| 3 1 | 2 1 | 2 | | -0.396279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087330 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111744 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081476 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.062827 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.058936 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.045185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.195750
Printed all double excitations greater than 0.041011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3750 %
Double Excitation Contribution : 3.6250 %
||T1||/||T2|| : 5.1562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.394098 |
| 3 1 | 2 1 | 2 | | 0.898843 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041677 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070842 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070029 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080243 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.083933 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.043478 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.060168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0546 %
Double Excitation Contribution : 2.9454 %
||T1||/||T2|| : 5.7403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.984231 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.035561 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.035943 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.052718 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084673 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.066190 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.070612 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.067332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.034324
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1646348314 4.4799416515
2 0.2772639961 7.5447371244
3 0.4175852819 11.3630735459
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.744030158144625
@@ 3 2 -7.631400993480109
@@ 3 3 -7.491079707651450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5004 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4996 %
||T1||/||T2|| : 14.1119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.806925 |
| 3 1 | 2 1 | 2 | | -0.553030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025148 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038719 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026696 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.025270 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.024597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1643 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8357 %
||T1||/||T2|| : 10.8934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.573867 |
| 3 1 | 2 1 | 2 | | 0.795210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028978 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042044 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027263 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.025440 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022115 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026847 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.037393 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025027 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.021323 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.020866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4313 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5687 %
||T1||/||T2|| : 13.2232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.244244 |
| 3 1 | 3 1 | 3 | | 0.963798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.018279 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.017425 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031510 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037658 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030421 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.021801 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015082
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4459551959 12.1350581749
2 0.7367747934 20.0486619804
3 0.8743978019 23.7935745403
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.462709793685999
@@ 4 2 -7.171890196105570
@@ 4 3 -7.034267187624078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6414 %
Double Excitation Contribution : 4.3586 %
||T1||/||T2|| : 4.6844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977964 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045311 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043826 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043826 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.058155 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.077823 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.093719 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.092826 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.058346 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.060547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.977964
Printed all double excitations greater than 0.041754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1779 %
Double Excitation Contribution : 99.8221 %
||T1||/||T2|| : 0.0422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.042176 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.042176
Printed all double excitations greater than 0.199822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707102 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4429641281 12.0536670798
2 0.7362070261 20.0332122464
3 0.8743996404 23.7936245674
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.465700861483301
@@ 4 2 -7.172457963398815
@@ 4 3 -7.034265349162744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4348 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5652 %
||T1||/||T2|| : 13.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.997170 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.030196 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.041917 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.034302 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.026494 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.029628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199434
Printed all double excitations greater than 0.015036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0017 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9983 %
||T1||/||T2|| : 0.0042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.004164 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000833
Printed all double excitations greater than 0.199998
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.9086649895417063
Iter. 1: Coupled cluster CCSD energy : -7.9151877058377398
Iter. 2: Coupled cluster CCSD energy : -7.9180330941617507
Iter. 3: Coupled cluster CCSD energy : -7.9181373270733628
Iter. 4: Coupled cluster CCSD energy : -7.9181859602973921
Iter. 5: Coupled cluster CCSD energy : -7.9181835149589430
Iter. 6: Coupled cluster CCSD energy : -7.9181833566205100
Iter. 7: Coupled cluster CCSD energy : -7.9181854475989137
Iter. 8: Coupled cluster CCSD energy : -7.9181858249417214
Iter. 9: Coupled cluster CCSD energy : -7.9181857190866092
Iter. 10: Coupled cluster CCSD energy : -7.9181856574930016
Iter. 11: Coupled cluster CCSD energy : -7.9181856546742511
CCSD energy converged to within 0.10D-07 is -7.918185654674
Final 2-norm of the CC vector function: 2.68583728D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8840454141
Total RSTAR energy: -7.9086649895
Total CCSD energy: -7.9181856547
+--------------------------------------------+
! 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: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1403669033 3.8195777349
2 0.2456324381 6.6839986488
3 0.2795493988 7.6069260972
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.777818751416130
@@ 1 2 -7.672553216529086
@@ 1 3 -7.638636255843765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5759 %
Double Excitation Contribution : 8.4241 %
||T1||/||T2|| : 3.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.890429 |
| 1 1 | 3 1 | 3 | | -0.308445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191391
Printed all double excitations greater than 0.058049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4192 %
Double Excitation Contribution : 7.5808 %
||T1||/||T2|| : 3.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.936978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087723 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162344 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.096486 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.114226 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.055066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0285 %
Double Excitation Contribution : 7.9715 %
||T1||/||T2|| : 3.3977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.331477 |
| 1 1 | 3 1 | 3 | | 0.885348 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100527 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.146200 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.116416 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.092640 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191863
Printed all double excitations greater than 0.056468
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
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 0.1274061109 3.4668966354
2 0.2214716317 6.0265496629
3 0.2787951339 7.5864015040
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.790779543735553
@@ 1 2 -7.696714022932693
@@ 1 3 -7.639390520789942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7902 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2098 %
||T1||/||T2|| : 9.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.883125 |
| 1 1 | 2 1 | 2 | | -0.319272 |
| 1 1 | 3 1 | 3 | | -0.284795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.021998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4050 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5950 %
||T1||/||T2|| : 7.8547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.252362 |
| 1 1 | 2 1 | 2 | | 0.914708 |
| 1 1 | 3 1 | 3 | | -0.235653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074785 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025569 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044548 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.049407 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8646 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1354 %
||T1||/||T2|| : 6.7698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.349184 |
| 1 1 | 3 1 | 3 | | 0.910394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041615 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055005 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072922 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057797 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.048565 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.055468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029226
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1804773880 4.9110395474
2 0.2860299195 7.7832700337
3 0.4507286160 12.2649495446
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.737708266625751
@@ 2 2 -7.632155735223361
@@ 2 3 -7.467457038666724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.864246 |
| 2 1 | 2 1 | 2 | | -0.397638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6351 %
Double Excitation Contribution : 8.3649 %
||T1||/||T2|| : 3.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.402222 |
| 2 1 | 2 1 | 2 | | 0.868336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.191452
Printed all double excitations greater than 0.057844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5103 %
Double Excitation Contribution : 8.4897 %
||T1||/||T2|| : 3.2831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.954746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.191322
Printed all double excitations greater than 0.058274
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1603475931 4.3632799631
2 0.2714778194 7.3872872492
3 0.4111883313 11.1890036666
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.757838061568319
@@ 2 2 -7.646707835236422
@@ 2 3 -7.506997323340660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
||T1||/||T2|| : 7.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.812748 |
| 2 1 | 2 1 | 2 | | -0.538778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0152 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
||T1||/||T2|| : 7.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.551467 |
| 2 1 | 2 1 | 2 | | 0.805459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8252 %
||T1||/||T2|| : 7.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.219524 |
| 2 1 | 3 1 | 3 | | 0.963555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
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 0.1804773880 4.9110395474
2 0.2860299195 7.7832700337
3 0.4507286160 12.2649495446
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.737708266625750
@@ 3 2 -7.632155735223363
@@ 3 3 -7.467457038666725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.864246 |
| 3 1 | 2 1 | 2 | | -0.397638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6351 %
Double Excitation Contribution : 8.3649 %
||T1||/||T2|| : 3.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.402222 |
| 3 1 | 2 1 | 2 | | 0.868336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.191452
Printed all double excitations greater than 0.057844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5103 %
Double Excitation Contribution : 8.4897 %
||T1||/||T2|| : 3.2831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.954746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.191322
Printed all double excitations greater than 0.058274
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
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 0.1603475931 4.3632799631
2 0.2714778194 7.3872872492
3 0.4111883313 11.1890036666
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.757838061568319
@@ 3 2 -7.646707835236422
@@ 3 3 -7.506997323340659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
||T1||/||T2|| : 7.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.812748 |
| 3 1 | 2 1 | 2 | | -0.538778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0152 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
||T1||/||T2|| : 7.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.551467 |
| 3 1 | 2 1 | 2 | | 0.805459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8252 %
||T1||/||T2|| : 7.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.219524 |
| 3 1 | 3 1 | 3 | | 0.963555 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
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 0.4325860449 11.7712650708
2 0.6014114376 16.3652376957
3 0.7071106709 19.2414601457
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.485599609805874
@@ 4 2 -7.316774217116195
@@ 4 3 -7.211074983743183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7381 %
Double Excitation Contribution : 11.2619 %
||T1||/||T2|| : 2.8070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.942009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.942009
Printed all double excitations greater than 0.067117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6938 %
Double Excitation Contribution : 98.3062 %
||T1||/||T2|| : 0.1313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.130144 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.464563 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.461477 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.213368 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.461477 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.354967 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.130144
Printed all double excitations greater than 0.198299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.643580 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.277857 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.643580 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.277856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
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 0.4340397636 11.8108227692
2 0.5810830722 15.8120747369
3 0.7120792965 19.3766633240
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.484145891092336
@@ 4 2 -7.337102582424796
@@ 4 3 -7.206106358213440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0001 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9999 %
||T1||/||T2|| : 7.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989950
Printed all double excitations greater than 0.028283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.448892 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.463386 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.228387 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.463385 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.403958 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205822 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.228387 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2374 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7626 %
||T1||/||T2|| : 0.0488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.048725 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.641857 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274506 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.641860 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.274509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.009745
Printed all double excitations greater than 0.199762
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.9181856546742511
Iter. 1: Coupled cluster CC3 energy : -7.9181856584314154
CC3 energy converged to within 0.10D-07 is -7.918185658431
Final 2-norm of the CC vector function: 1.16711390D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8840454141
Total RSTAR energy: -7.9181856547
Total CC3 energy: -7.9181856584
+--------------------------------------------+
! 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: 75
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= 0.279549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1403669061 3.8195778130
2 0.2456324349 6.6839985608
3 0.2795494012 7.6069261616
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.777818752305273
@@ 1 2 -7.672553223518886
@@ 1 3 -7.638636257237269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5759 %
Double Excitation Contribution : 8.4241 %
||T1||/||T2|| : 3.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.890429 |
| 1 1 | 3 1 | 3 | | -0.308445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191391
Printed all double excitations greater than 0.058049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4192 %
Double Excitation Contribution : 7.5808 %
||T1||/||T2|| : 3.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.936978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087723 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162344 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.096486 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.114226 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.055066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0285 %
Double Excitation Contribution : 7.9715 %
||T1||/||T2|| : 3.3977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.331477 |
| 1 1 | 3 1 | 3 | | 0.885348 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100527 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.146200 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.116416 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.092640 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191863
Printed all double excitations greater than 0.056468
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
CC3 excitation energies with Omega= 0.279549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140367 3.819578
2 0.245632 6.683999
3 0.279549 7.606926
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.638636257237268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5759 %
Double Excitation Contribution : 8.4241 %
||T1||/||T2|| : 3.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.890429 |
| 1 1 | 3 1 | 3 | | -0.308445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191391
Printed all double excitations greater than 0.058049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4192 %
Double Excitation Contribution : 7.5808 %
||T1||/||T2|| : 3.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.936978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087723 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162344 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.096486 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.114226 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.055066
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0285 %
Double Excitation Contribution : 7.9715 %
||T1||/||T2|| : 3.3977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.331477 |
| 1 1 | 3 1 | 3 | | 0.885348 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100527 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.146200 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.116416 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.092640 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.191863
Printed all double excitations greater than 0.056468
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
CC3 excitation energies with Omega= 0.245632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140367 3.819578
2 0.245632 6.683999
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.672553223518886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5759 %
Double Excitation Contribution : 8.4241 %
||T1||/||T2|| : 3.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.890429 |
| 1 1 | 3 1 | 3 | | -0.308445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191391
Printed all double excitations greater than 0.058049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4192 %
Double Excitation Contribution : 7.5808 %
||T1||/||T2|| : 3.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.936978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087723 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162344 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.096486 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.114226 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192270
Printed all double excitations greater than 0.055066
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140367 3.819578
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.777818752305273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5759 %
Double Excitation Contribution : 8.4241 %
||T1||/||T2|| : 3.2971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.890429 |
| 1 1 | 3 1 | 3 | | -0.308445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.191391
Printed all double excitations greater than 0.058049
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.278795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1274061118 3.4668966602
2 0.2214716362 6.0265497856
3 0.2787951347 7.5864015259
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.790779546583651
@@ 1 2 -7.696714022182362
@@ 1 3 -7.639390523742676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7902 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2098 %
||T1||/||T2|| : 9.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.883125 |
| 1 1 | 2 1 | 2 | | -0.319272 |
| 1 1 | 3 1 | 3 | | -0.284795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.021998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4050 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5950 %
||T1||/||T2|| : 7.8547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.252362 |
| 1 1 | 2 1 | 2 | | 0.914708 |
| 1 1 | 3 1 | 3 | | -0.235653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074785 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025569 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044548 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.049407 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8646 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1354 %
||T1||/||T2|| : 6.7698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.349184 |
| 1 1 | 3 1 | 3 | | 0.910394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041615 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055005 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072922 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057797 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.048565 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.055468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029226
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127406 3.466897
2 0.221472 6.026550
3 0.278795 7.586402
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.639390523742676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7902 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2098 %
||T1||/||T2|| : 9.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.883125 |
| 1 1 | 2 1 | 2 | | -0.319272 |
| 1 1 | 3 1 | 3 | | -0.284795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.021998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4050 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5950 %
||T1||/||T2|| : 7.8547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.252362 |
| 1 1 | 2 1 | 2 | | 0.914708 |
| 1 1 | 3 1 | 3 | | -0.235653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074785 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025569 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044548 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.049407 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8646 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1354 %
||T1||/||T2|| : 6.7698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.349184 |
| 1 1 | 3 1 | 3 | | 0.910394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041615 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055005 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072922 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057797 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.048565 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.055468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029226
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127406 3.466897
2 0.221472 6.026550
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.696714022182362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7902 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2098 %
||T1||/||T2|| : 9.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.883125 |
| 1 1 | 2 1 | 2 | | -0.319272 |
| 1 1 | 3 1 | 3 | | -0.284795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.021998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4050 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5950 %
||T1||/||T2|| : 7.8547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.252362 |
| 1 1 | 2 1 | 2 | | 0.914708 |
| 1 1 | 3 1 | 3 | | -0.235653 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074785 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025569 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044548 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.049407 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025259
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127406 3.466897
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.790779546583651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7902 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2098 %
||T1||/||T2|| : 9.0364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.883125 |
| 1 1 | 2 1 | 2 | | -0.319272 |
| 1 1 | 3 1 | 3 | | -0.284795 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.021998
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.450729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1804773901 4.9110396036
2 0.2860299217 7.7832700962
3 0.4507286180 12.2649495988
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.737708268316941
@@ 2 2 -7.632155736683985
@@ 2 3 -7.467457040430779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.864246 |
| 2 1 | 2 1 | 2 | | -0.397638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6351 %
Double Excitation Contribution : 8.3649 %
||T1||/||T2|| : 3.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.402222 |
| 2 1 | 2 1 | 2 | | 0.868336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.191452
Printed all double excitations greater than 0.057844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5103 %
Double Excitation Contribution : 8.4897 %
||T1||/||T2|| : 3.2831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.954746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.191322
Printed all double excitations greater than 0.058274
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180477 4.911040
2 0.286030 7.783270
3 0.450729 12.264950
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.467457040430779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.864246 |
| 2 1 | 2 1 | 2 | | -0.397638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6351 %
Double Excitation Contribution : 8.3649 %
||T1||/||T2|| : 3.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.402222 |
| 2 1 | 2 1 | 2 | | 0.868336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.191452
Printed all double excitations greater than 0.057844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5103 %
Double Excitation Contribution : 8.4897 %
||T1||/||T2|| : 3.2831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.954746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.191322
Printed all double excitations greater than 0.058274
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180477 4.911040
2 0.286030 7.783270
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.632155736683985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.864246 |
| 2 1 | 2 1 | 2 | | -0.397638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6351 %
Double Excitation Contribution : 8.3649 %
||T1||/||T2|| : 3.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.402222 |
| 2 1 | 2 1 | 2 | | 0.868336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.191452
Printed all double excitations greater than 0.057844
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180477 4.911040
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.737708268316941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.864246 |
| 2 1 | 2 1 | 2 | | -0.397638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.411188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1603475945 4.3632800004
2 0.2714778200 7.3872872650
3 0.4111883329 11.1890037083
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.757838063958214
@@ 2 2 -7.646707838414295
@@ 2 3 -7.506997325564312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
||T1||/||T2|| : 7.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.812748 |
| 2 1 | 2 1 | 2 | | -0.538778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0152 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
||T1||/||T2|| : 7.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.551467 |
| 2 1 | 2 1 | 2 | | 0.805459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8252 %
||T1||/||T2|| : 7.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.219524 |
| 2 1 | 3 1 | 3 | | 0.963555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160348 4.363280
2 0.271478 7.387287
3 0.411188 11.189004
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.506997325564313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
||T1||/||T2|| : 7.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.812748 |
| 2 1 | 2 1 | 2 | | -0.538778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0152 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
||T1||/||T2|| : 7.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.551467 |
| 2 1 | 2 1 | 2 | | 0.805459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8252 %
||T1||/||T2|| : 7.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.219524 |
| 2 1 | 3 1 | 3 | | 0.963555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160348 4.363280
2 0.271478 7.387287
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.646707838414295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
||T1||/||T2|| : 7.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.812748 |
| 2 1 | 2 1 | 2 | | -0.538778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0152 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
||T1||/||T2|| : 7.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.551467 |
| 2 1 | 2 1 | 2 | | 0.805459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028177
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160348 4.363280
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.757838063958213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
||T1||/||T2|| : 7.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.812748 |
| 2 1 | 2 1 | 2 | | -0.538778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.450729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1804773901 4.9110396036
2 0.2860299217 7.7832700962
3 0.4507286180 12.2649495988
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.737708268316941
@@ 3 2 -7.632155736683987
@@ 3 3 -7.467457040430779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.864246 |
| 3 1 | 2 1 | 2 | | -0.397638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6351 %
Double Excitation Contribution : 8.3649 %
||T1||/||T2|| : 3.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.402222 |
| 3 1 | 2 1 | 2 | | 0.868336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.191452
Printed all double excitations greater than 0.057844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5103 %
Double Excitation Contribution : 8.4897 %
||T1||/||T2|| : 3.2831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.954746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.191322
Printed all double excitations greater than 0.058274
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180477 4.911040
2 0.286030 7.783270
3 0.450729 12.264950
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.467457040430779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.864246 |
| 3 1 | 2 1 | 2 | | -0.397638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6351 %
Double Excitation Contribution : 8.3649 %
||T1||/||T2|| : 3.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.402222 |
| 3 1 | 2 1 | 2 | | 0.868336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.191452
Printed all double excitations greater than 0.057844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5103 %
Double Excitation Contribution : 8.4897 %
||T1||/||T2|| : 3.2831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.954746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.191322
Printed all double excitations greater than 0.058274
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180477 4.911040
2 0.286030 7.783270
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.632155736683987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.864246 |
| 3 1 | 2 1 | 2 | | -0.397638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6351 %
Double Excitation Contribution : 8.3649 %
||T1||/||T2|| : 3.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.402222 |
| 3 1 | 2 1 | 2 | | 0.868336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.191452
Printed all double excitations greater than 0.057844
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180477 4.911040
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.737708268316941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7373 %
Double Excitation Contribution : 9.2627 %
||T1||/||T2|| : 3.1299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.864246 |
| 3 1 | 2 1 | 2 | | -0.397638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.190512
Printed all double excitations greater than 0.060869
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.411188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1603475945 4.3632800004
2 0.2714778200 7.3872872650
3 0.4111883329 11.1890037083
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.757838063958213
@@ 3 2 -7.646707838414297
@@ 3 3 -7.506997325564313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
||T1||/||T2|| : 7.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.812748 |
| 3 1 | 2 1 | 2 | | -0.538778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0152 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
||T1||/||T2|| : 7.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.551467 |
| 3 1 | 2 1 | 2 | | 0.805459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8252 %
||T1||/||T2|| : 7.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.219524 |
| 3 1 | 3 1 | 3 | | 0.963555 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160348 4.363280
2 0.271478 7.387287
3 0.411188 11.189004
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.506997325564313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
||T1||/||T2|| : 7.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.812748 |
| 3 1 | 2 1 | 2 | | -0.538778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0152 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
||T1||/||T2|| : 7.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.551467 |
| 3 1 | 2 1 | 2 | | 0.805459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1748 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8252 %
||T1||/||T2|| : 7.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.219524 |
| 3 1 | 3 1 | 3 | | 0.963555 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.198166
Printed all double excitations greater than 0.027020
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160348 4.363280
2 0.271478 7.387287
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.646707838414297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
||T1||/||T2|| : 7.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.812748 |
| 3 1 | 2 1 | 2 | | -0.538778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0152 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
||T1||/||T2|| : 7.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.551467 |
| 3 1 | 2 1 | 2 | | 0.805459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028177
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160348 4.363280
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.757838063958213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4192 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
||T1||/||T2|| : 7.8904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.812748 |
| 3 1 | 2 1 | 2 | | -0.538778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025146
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.707111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4325860471 11.7712651322
2 0.6014114412 16.3652377943
3 0.7071106747 19.2414602479
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.485599611305140
@@ 4 2 -7.316774217249742
@@ 4 3 -7.211074983743188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7381 %
Double Excitation Contribution : 11.2619 %
||T1||/||T2|| : 2.8070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.942009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.942009
Printed all double excitations greater than 0.067117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6938 %
Double Excitation Contribution : 98.3062 %
||T1||/||T2|| : 0.1313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.130144 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.464563 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.461477 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.213368 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.461477 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.354967 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.130144
Printed all double excitations greater than 0.198299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.643580 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.277857 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.643580 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.277856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.707111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432586 11.771265
2 0.601411 16.365238
3 0.707111 19.241460
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.211074983743189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7381 %
Double Excitation Contribution : 11.2619 %
||T1||/||T2|| : 2.8070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.942009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.942009
Printed all double excitations greater than 0.067117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6938 %
Double Excitation Contribution : 98.3062 %
||T1||/||T2|| : 0.1313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.130144 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.464563 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.461477 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.213368 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.461477 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.354967 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.130144
Printed all double excitations greater than 0.198299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.643580 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.277857 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.643580 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.277856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.601411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432586 11.771265
2 0.601411 16.365238
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.316774217249742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7381 %
Double Excitation Contribution : 11.2619 %
||T1||/||T2|| : 2.8070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.942009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.942009
Printed all double excitations greater than 0.067117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6938 %
Double Excitation Contribution : 98.3062 %
||T1||/||T2|| : 0.1313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.130144 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.464563 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.461477 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.213368 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.461477 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.354967 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.130144
Printed all double excitations greater than 0.198299
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432586 11.771265
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.485599611305140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7381 %
Double Excitation Contribution : 11.2619 %
||T1||/||T2|| : 2.8070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.942009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.942009
Printed all double excitations greater than 0.067117
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.712079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4340397648 11.8108228029
2 0.5810830760 15.8120748391
3 0.7120793002 19.3766634267
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.484145893613187
@@ 4 2 -7.337102582424799
@@ 4 3 -7.206106358194001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0001 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9999 %
||T1||/||T2|| : 7.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989950
Printed all double excitations greater than 0.028283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.448892 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.463386 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.228387 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.463385 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.403958 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205822 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.228387 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2374 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7626 %
||T1||/||T2|| : 0.0488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.048725 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.641857 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274506 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.641860 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.274509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.009745
Printed all double excitations greater than 0.199762
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434040 11.810823
2 0.581083 15.812075
3 0.712079 19.376663
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.206106358194002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0001 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9999 %
||T1||/||T2|| : 7.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989950
Printed all double excitations greater than 0.028283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.448892 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.463386 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.228387 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.463385 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.403958 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205822 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.228387 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2374 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7626 %
||T1||/||T2|| : 0.0488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.048725 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.641857 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274506 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.641860 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.274509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.009745
Printed all double excitations greater than 0.199762
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434040 11.810823
2 0.581083 15.812075
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.337102582424800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0001 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9999 %
||T1||/||T2|| : 7.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989950
Printed all double excitations greater than 0.028283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.448892 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.463386 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.228387 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.463385 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.403958 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205822 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.228387 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434040 11.810823
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.484145893613187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0001 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9999 %
||T1||/||T2|| : 7.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.989950 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.989950
Printed all double excitations greater than 0.028283
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8840454141
Total MP2 energy: -7.9086029012
Total CC2 energy: -7.9086649895
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1491726 | 4.05919 | 32739.604 | 96.66 |
| ^1A1 | 2 | 0.2555837 | 6.95479 | 56094.142 | 97.00 |
| ^1A1 | 3 | 0.2859902 | 7.78219 | 62767.590 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1296074 | 3.52680 | 28445.528 | 99.52 |
| ^3A1 | 2 | 0.2255373 | 6.13718 | 49499.724 | 99.35 |
| ^3A1 | 3 | 0.2856334 | 7.77248 | 62689.284 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1897357 | 5.16297 | 41642.170 | 95.80 |
| ^1B1 | 2 | 0.2937210 | 7.99255 | 64464.302 | 96.38 |
| ^1B1 | 3 | 0.4613472 | 12.55390 | 101254.005 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1646348 | 4.47994 | 36133.169 | 99.50 |
| ^3B1 | 2 | 0.2772640 | 7.54474 | 60852.413 | 99.16 |
| ^3B1 | 3 | 0.4175853 | 11.36307 | 91649.375 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1897357 | 5.16297 | 41642.170 | 95.80 |
| ^1B2 | 2 | 0.2937210 | 7.99255 | 64464.302 | 96.38 |
| ^1B2 | 3 | 0.4613472 | 12.55390 | 101254.005 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1646348 | 4.47994 | 36133.169 | 99.50 |
| ^3B2 | 2 | 0.2772640 | 7.54474 | 60852.413 | 99.16 |
| ^3B2 | 3 | 0.4175853 | 11.36307 | 91649.375 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4459552 | 12.13506 | 97875.851 | 95.64 |
| ^1A2 | 2 | 0.7367748 | 20.04866 | 161703.375 | 0.18 |
| ^1A2 | 3 | 0.8743978 | 23.79357 | 191908.133 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4429641 | 12.05367 | 97219.388 | 99.43 |
| ^3A2 | 2 | 0.7362070 | 20.03321 | 161578.764 | 0.00 |
| ^3A2 | 3 | 0.8743996 | 23.79362 | 191908.537 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7594923744
2 ^1A1 -7.6530812708
3 ^1A1 -7.6226748056
1 ^3A1 -7.7790576275
2 ^3A1 -7.6831276504
3 ^3A1 -7.6230315918
1 ^1B1 -7.7189293026
2 ^1B1 -7.6149440149
3 ^1B1 -7.4473177926
1 ^3B1 -7.7440301581
2 ^3B1 -7.6314009935
3 ^3B1 -7.4910797077
1 ^1B2 -7.7189293026
2 ^1B2 -7.6149440149
3 ^1B2 -7.4473177926
1 ^3B2 -7.7440301581
2 ^3B2 -7.6314009935
3 ^3B2 -7.4910797077
1 ^1A2 -7.4627097937
2 ^1A2 -7.1718901961
3 ^1A2 -7.0342671876
1 ^3A2 -7.4657008615
2 ^3A2 -7.1724579634
3 ^3A2 -7.0342653492
Total SCF energy: -7.8840454141
Total RSTAR energy: -7.9086649895
Total CCSD energy: -7.9181856547
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1403669 | 3.81958 | 30806.974 | 91.58 |
| ^1A1 | 2 | 0.2456324 | 6.68400 | 53910.088 | 92.42 |
| ^1A1 | 3 | 0.2795494 | 7.60693 | 61354.001 | 92.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1274061 | 3.46690 | 27962.409 | 98.79 |
| ^3A1 | 2 | 0.2214716 | 6.02655 | 48607.404 | 98.40 |
| ^3A1 | 3 | 0.2787951 | 7.58640 | 61188.459 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1804774 | 4.91104 | 39610.208 | 90.74 |
| ^1B1 | 2 | 0.2860299 | 7.78327 | 62776.311 | 91.64 |
| ^1B1 | 3 | 0.4507286 | 12.26495 | 98923.496 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1603476 | 4.36328 | 35192.229 | 98.42 |
| ^3B1 | 2 | 0.2714778 | 7.38729 | 59582.494 | 98.02 |
| ^3B1 | 3 | 0.4111883 | 11.18900 | 90245.407 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1804774 | 4.91104 | 39610.208 | 90.74 |
| ^1B2 | 2 | 0.2860299 | 7.78327 | 62776.311 | 91.64 |
| ^1B2 | 3 | 0.4507286 | 12.26495 | 98923.496 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1603476 | 4.36328 | 35192.229 | 98.42 |
| ^3B2 | 2 | 0.2714778 | 7.38729 | 59582.494 | 98.02 |
| ^3B2 | 3 | 0.4111883 | 11.18900 | 90245.407 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4325860 | 11.77127 | 94941.662 | 88.74 |
| ^1A2 | 2 | 0.6014114 | 16.36524 | 131994.552 | 1.69 |
| ^1A2 | 3 | 0.7071107 | 19.24146 | 155192.852 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4340398 | 11.81082 | 95260.716 | 98.00 |
| ^3A2 | 2 | 0.5810831 | 15.81207 | 127532.992 | 0.00 |
| ^3A2 | 3 | 0.7120793 | 19.37666 | 156283.340 | 0.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7778187514
2 ^1A1 -7.6725532165
3 ^1A1 -7.6386362558
1 ^3A1 -7.7907795437
2 ^3A1 -7.6967140229
3 ^3A1 -7.6393905208
1 ^1B1 -7.7377082666
2 ^1B1 -7.6321557352
3 ^1B1 -7.4674570387
1 ^3B1 -7.7578380616
2 ^3B1 -7.6467078352
3 ^3B1 -7.5069973233
1 ^1B2 -7.7377082666
2 ^1B2 -7.6321557352
3 ^1B2 -7.4674570387
1 ^3B2 -7.7578380616
2 ^3B2 -7.6467078352
3 ^3B2 -7.5069973233
1 ^1A2 -7.4855996098
2 ^1A2 -7.3167742171
3 ^1A2 -7.2110749837
1 ^3A2 -7.4841458911
2 ^3A2 -7.3371025824
3 ^3A2 -7.2061063582
Total SCF energy: -7.8840454141
Total RSTAR energy: -7.9181856547
Total CC3 energy: -7.9181856584
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1403669 | 3.81958 | 30806.975 | 91.58 |
| ^1A1 | 2 | 0.2456324 | 6.68400 | 53910.088 | 92.42 |
| ^1A1 | 3 | 0.2795494 | 7.60693 | 61354.001 | 92.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1274061 | 3.46690 | 27962.409 | 98.79 |
| ^3A1 | 2 | 0.2214716 | 6.02655 | 48607.405 | 98.40 |
| ^3A1 | 3 | 0.2787951 | 7.58640 | 61188.459 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1804774 | 4.91104 | 39610.208 | 90.74 |
| ^1B1 | 2 | 0.2860299 | 7.78327 | 62776.311 | 91.64 |
| ^1B1 | 3 | 0.4507286 | 12.26495 | 98923.496 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1603476 | 4.36328 | 35192.229 | 98.42 |
| ^3B1 | 2 | 0.2714778 | 7.38729 | 59582.494 | 98.02 |
| ^3B1 | 3 | 0.4111883 | 11.18900 | 90245.407 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1804774 | 4.91104 | 39610.208 | 90.74 |
| ^1B2 | 2 | 0.2860299 | 7.78327 | 62776.311 | 91.64 |
| ^1B2 | 3 | 0.4507286 | 12.26495 | 98923.496 | 91.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1603476 | 4.36328 | 35192.229 | 98.42 |
| ^3B2 | 2 | 0.2714778 | 7.38729 | 59582.494 | 98.02 |
| ^3B2 | 3 | 0.4111883 | 11.18900 | 90245.407 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4325860 | 11.77127 | 94941.662 | 88.74 |
| ^1A2 | 2 | 0.6014114 | 16.36524 | 131994.553 | 1.69 |
| ^1A2 | 3 | 0.7071107 | 19.24146 | 155192.853 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4340398 | 11.81082 | 95260.717 | 98.00 |
| ^3A2 | 2 | 0.5810831 | 15.81207 | 127532.993 | 0.00 |
| ^3A2 | 3 | 0.7120793 | 19.37666 | 156283.340 | 0.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7778187523
2 ^1A1 -7.6725532235
3 ^1A1 -7.6386362572
1 ^3A1 -7.7907795466
2 ^3A1 -7.6967140222
3 ^3A1 -7.6393905237
1 ^1B1 -7.7377082683
2 ^1B1 -7.6321557367
3 ^1B1 -7.4674570404
1 ^3B1 -7.7578380640
2 ^3B1 -7.6467078384
3 ^3B1 -7.5069973256
1 ^1B2 -7.7377082683
2 ^1B2 -7.6321557367
3 ^1B2 -7.4674570404
1 ^3B2 -7.7578380640
2 ^3B2 -7.6467078384
3 ^3B2 -7.5069973256
1 ^1A2 -7.4855996113
2 ^1A2 -7.3167742172
3 ^1A2 -7.2110749837
1 ^3A2 -7.4841458936
2 ^3A2 -7.3371025824
3 ^3A2 -7.2061063582
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 112.185 15.897
Date and time (Linux) : Wed Oct 9 17:21:39 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 52 seconds
Total wall time used in DALTON: 15.94 seconds
Date and time (Linux) : Wed Oct 9 17:21:39 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink