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BSE-PES/Data/diatomics/LIH/DZ/lih_lih-13.out
Pierre-Francois Loos 1f055f22a6 data
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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 17:18:49 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 -0.16328518 Isotope 1
1 : 0.00000000 0.00000000 1.13671482 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 -0.1632851768
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232
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 : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.417044 0.000000 1.000000 0.000000
IC 0.417044 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1211811.11 MHz ( 40.421667 cm-1)
@ Nuclear repulsion energy : 2.307692307692 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 0.64685929 1.64415222 5.48430147
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: 0.01 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
-2.584574 -0.495387 -0.153253 -0.070786
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 17:18:49 2019
Host name : nazare020.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
-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 -7.52870934989 8.98D-01 -7.53D+00 2 0 0 0
Virial theorem: -V/T = 1.826370
@ MULPOP Li 0.49; H -0.49;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.58131839595 2.06D-01 -5.26D-02 2 0 0 0
Virial theorem: -V/T = 1.872232
@ MULPOP Li -0.56; H 0.56;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.58848967358 5.95D-02 -7.17D-03 2 0 0 0
Virial theorem: -V/T = 1.879898
@ MULPOP Li -0.81; H 0.81;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.59018011791 2.50D-02 -1.69D-03 2 0 0 0
Virial theorem: -V/T = 1.881227
@ MULPOP Li -0.83; H 0.83;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.59065420617 5.63D-03 -4.74D-04 2 0 0 0
Virial theorem: -V/T = 1.881647
@ MULPOP Li -0.84; H 0.84;
-----------------------------------------------------------------------------
@ 6 -7.59068314685 1.04D-03 -2.89D-05 2 0 0 0
Virial theorem: -V/T = 1.881681
@ MULPOP Li -0.84; H 0.84;
-----------------------------------------------------------------------------
@ 7 -7.59068401944 8.69D-05 -8.73D-07 2 0 0 0
Virial theorem: -V/T = 1.881708
@ MULPOP Li -0.84; H 0.84;
-----------------------------------------------------------------------------
@ 8 -7.59068402248 9.14D-06 -3.03D-09 2 0 0 0
Virial theorem: -V/T = 1.881709
@ MULPOP Li -0.84; H 0.84;
-----------------------------------------------------------------------------
@ 9 -7.59068402250 9.39D-07 -2.28D-11 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.590684022502 9.39D-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 -2.57918376 -0.30196680 0.00322665 0.08950315 0.13787135
0.34977877 0.37211626 0.65103619 0.83530385 1.63512129
3.18099501
2 B1 0.04469520 0.17054779 0.37063191 1.62400242
3 B2 0.04469520 0.17054779 0.37063191 1.62400242
4 A2 0.37211626
E(LUMO) : 0.00322665 au (symmetry 1)
- E(HOMO) : -0.30196680 au (symmetry 1)
------------------------------------------
gap : 0.30519345 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: -7.590684022502
@ Nuclear repulsion: 2.307692307692
@ Electronic energy: -9.898376330194
@ Final gradient norm: 0.000000939174
Date and time (Linux) : Wed Oct 9 17:18:49 2019
Host name : nazare020.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 1.0003 0.0514 -0.0487 0.0884 -0.1194 0.0455 0.0000
2 Li :s 0.0418 1.0119 -0.0204 0.2925 -0.7187 0.2263 0.0000
3 Li :s -0.0159 -0.0743 0.8919 -0.6621 1.5170 0.2077 -0.0000
4 Li :pz 0.0247 0.6284 -0.2426 0.6286 0.8208 -0.0968 0.0000
5 Li :pz -0.0005 -0.1046 -0.4616 -1.1128 -0.3385 0.1325 0.0000
6 Li :dxx 0.0031 -0.0524 -0.0390 -0.0191 -0.1490 -0.3737 -0.5000
7 Li :dyy 0.0031 -0.0524 -0.0390 -0.0191 -0.1490 -0.3737 0.5000
8 Li :dzz 0.0092 0.0063 -0.0048 0.0313 -0.1777 0.4761 -0.0000
9 H :s 0.1153 0.9190 -0.2205 0.2295 -0.1437 0.2624 0.0000
10 H :s -0.1410 -0.8541 0.0581 -0.1563 -0.3128 -0.4283 -0.0000
11 H :pz -0.0127 -0.0258 0.0183 -0.0253 0.0463 -0.0272 -0.0000
Orbital 8 9 10 11
1 Li :s -0.2428 0.0141 -3.3842 5.6344
2 Li :s -2.0424 -0.2558 -9.6615 12.4112
3 Li :s -0.6151 -0.3623 1.2106 -1.4166
4 Li :pz 0.6017 0.0929 -2.7391 3.1382
5 Li :pz -0.2477 0.2591 0.4791 -0.5249
6 Li :dxx 0.6922 0.5366 1.2960 -1.6286
7 Li :dyy 0.6922 0.5366 1.2960 -1.6286
8 Li :dzz 0.9239 0.4705 0.5524 -1.0904
9 H :s -0.8743 2.5489 0.0137 -0.5334
10 H :s 0.3747 -3.7558 5.5636 -6.7447
11 H :pz -0.0591 -0.1048 1.0963 0.7578
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0830 1.2765 0.1184 -0.5221
2 Li :px 0.9426 -0.8755 -0.0287 0.2308
3 Li :dxz -0.0565 -0.0846 0.9973 -0.2996
4 H :px 0.0191 -0.0039 -0.0086 1.1263
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0830 1.2765 0.1184 -0.5221
2 Li :py 0.9426 -0.8755 -0.0287 0.2308
3 Li :dyz -0.0565 -0.0846 0.9973 -0.2996
4 H :py 0.0191 -0.0039 -0.0086 1.1263
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 17:18:49 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -7.6255585471707894
Iter. 1: Coupled cluster CC2 energy : -7.6255570110287163
Iter. 2: Coupled cluster CC2 energy : -7.6256868934574822
Iter. 3: Coupled cluster CC2 energy : -7.6256953878079496
Iter. 4: Coupled cluster CC2 energy : -7.6256907573114514
Iter. 5: Coupled cluster CC2 energy : -7.6256916230655731
Iter. 6: Coupled cluster CC2 energy : -7.6256917110838547
Iter. 7: Coupled cluster CC2 energy : -7.6256916188049058
Iter. 8: Coupled cluster CC2 energy : -7.6256916186365311
CC2 energy converged to within 0.10D-07 is -7.625691618637
Final 2-norm of the CC vector function: 9.23174799D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5906840225
Total MP2 energy: -7.6255585472
Total CC2 energy: -7.6256916186
+--------------------------------------------+
! 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: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1105977965 3.0095191340
2 0.2350417146 6.3958104020
3 0.2538939890 6.9088068839
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.515093822111652
@@ 1 2 -7.390649904011288
@@ 1 3 -7.371797629613108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1001 %
Double Excitation Contribution : 2.8999 %
||T1||/||T2|| : 5.7866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.902617 |
| 1 1 | 3 2 | 12 | | -0.344215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.073348 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.090493 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.073329 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.055696 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.036308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197079
Printed all double excitations greater than 0.034058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9468 %
Double Excitation Contribution : 3.0532 %
||T1||/||T2|| : 5.6349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.967260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.046853 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.108614 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.039455 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053176 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.073339 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.045900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0540 %
Double Excitation Contribution : 3.9460 %
||T1||/||T2|| : 4.9338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.347434 |
| 1 1 | 3 2 | 12 | | 0.911176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.046987 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.053287 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.091070 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.094702 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.072777 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.062461 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.048950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.196014
Printed all double excitations greater than 0.039729
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0889777357 2.4212073531
2 0.2051848770 5.5833645209
3 0.2521096411 6.8602523067
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.536713882904793
@@ 1 2 -7.420506741680899
@@ 1 3 -7.373581977546452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5643 %
Double Excitation Contribution (+/-): 0.0069 % / 0.4288 %
||T1||/||T2|| : 15.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.869325 |
| 1 1 | 2 2 | 11 | | -0.353876 |
| 1 1 | 3 2 | 12 | | -0.293384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.028595 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.033107 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.027457 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.021871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199564
Printed all double excitations greater than 0.013201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3173 %
Double Excitation Contribution (+/-): 0.0040 % / 0.6788 %
||T1||/||T2|| : 12.0611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.280767 |
| 1 1 | 2 2 | 11 | | 0.889759 |
| 1 1 | 3 2 | 12 | | -0.299919 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052177 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.025663 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.038009 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.026672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.016525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1245 %
Double Excitation Contribution (+/-): 0.0063 % / 0.8691 %
||T1||/||T2|| : 10.6406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.381073 |
| 1 1 | 3 2 | 12 | | 0.896420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040176 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.029144 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.021160 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.043892 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.035541 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032304 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.021613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018713
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1624619007 4.4208131998
2 0.2634287515 7.1682609692
3 0.4398112064 11.9678717182
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.463229717922012
@@ 2 2 -7.362262867130841
@@ 2 3 -7.185880412199905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8629 %
Double Excitation Contribution : 4.1371 %
||T1||/||T2|| : 4.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.872852 |
| 2 1 | 2 2 | 6 | | 0.443130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.090343 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.100656 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.078528 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.068604 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.048450 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195819
Printed all double excitations greater than 0.040680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3751 %
Double Excitation Contribution : 3.6249 %
||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 2 | 5 | | -0.437919 |
| 2 1 | 2 2 | 6 | | 0.878426 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.051520 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.073022 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.047592 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.068248 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.071408 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.076134 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.049059 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.048059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0354 %
Double Excitation Contribution : 2.9646 %
||T1||/||T2|| : 5.7211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.984916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.038253 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.036178 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.052567 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.080623 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.057918 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.079901 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.061881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034436
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1295484932 3.5251938215
2 0.2481164971 6.7515933303
3 0.3959018333 10.7730368940
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.496143125466578
@@ 2 2 -7.377575121578928
@@ 2 3 -7.229789785386060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5716 %
Double Excitation Contribution (+/-): 0.0045 % / 0.4240 %
||T1||/||T2|| : 15.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.767461 |
| 2 1 | 2 2 | 6 | | 0.612144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.022782 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.031934 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.023179 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.026296 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.018856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199571
Printed all double excitations greater than 0.013091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1129 %
Double Excitation Contribution (+/-): 0.0046 % / 0.8826 %
||T1||/||T2|| : 10.5699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.626306 |
| 2 1 | 2 2 | 6 | | 0.761830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.033175 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042312 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.028458 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.031472 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021316 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027128 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033541 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.022883 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4632 %
Double Excitation Contribution (+/-): 0.0051 % / 0.5317 %
||T1||/||T2|| : 13.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | 0.204972 |
| 2 1 | 3 2 | 7 | | -0.973637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.015649 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.032183 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.034907 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.029259 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.025952 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.020016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014653
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1624619007 4.4208131998
2 0.2634287515 7.1682609692
3 0.4398112064 11.9678717182
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.463229717922013
@@ 3 2 -7.362262867130841
@@ 3 3 -7.185880412199904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8629 %
Double Excitation Contribution : 4.1371 %
||T1||/||T2|| : 4.8137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.872852 |
| 3 1 | 2 2 | 6 | | 0.443130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.090343 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.100656 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.078528 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.068604 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.048450 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.046664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195819
Printed all double excitations greater than 0.040680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3751 %
Double Excitation Contribution : 3.6249 %
||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 2 | 5 | | -0.437919 |
| 3 1 | 2 2 | 6 | | 0.878426 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.051520 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.073022 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.047592 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.068248 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.071408 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.076134 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.049059 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.048059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0354 %
Double Excitation Contribution : 2.9646 %
||T1||/||T2|| : 5.7211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.984916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.038253 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.036178 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.052567 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.080623 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.057918 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.079901 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.061881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.197013
Printed all double excitations greater than 0.034436
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1295484932 3.5251938215
2 0.2481164971 6.7515933303
3 0.3959018333 10.7730368940
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.496143125466578
@@ 3 2 -7.377575121578931
@@ 3 3 -7.229789785386060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5716 %
Double Excitation Contribution (+/-): 0.0045 % / 0.4240 %
||T1||/||T2|| : 15.2450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.767461 |
| 3 1 | 2 2 | 6 | | 0.612144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.022782 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.031934 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.023179 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.026296 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.018856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199571
Printed all double excitations greater than 0.013091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1129 %
Double Excitation Contribution (+/-): 0.0046 % / 0.8826 %
||T1||/||T2|| : 10.5699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.626306 |
| 3 1 | 2 2 | 6 | | 0.761830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.033175 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042312 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.028458 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.031472 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021316 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027128 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033541 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.022883 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4632 %
Double Excitation Contribution (+/-): 0.0051 % / 0.5317 %
||T1||/||T2|| : 13.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | 0.204972 |
| 3 1 | 3 2 | 7 | | -0.973637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.015649 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.032183 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.034907 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.029259 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.025952 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.020016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014653
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4177294404 11.3669962981
2 0.6941440186 18.8886195865
3 0.8191766128 22.2909295464
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.207962178251653
@@ 4 2 -6.931547600060367
@@ 4 3 -6.806515005846851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3006 %
Double Excitation Contribution : 4.6994 %
||T1||/||T2|| : 4.5033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.976215 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.055974 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.053166 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.053166 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.067399 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.080210 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.087460 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.089338 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.066612 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.050793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.195244
Printed all double excitations greater than 0.043356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2684 %
Double Excitation Contribution : 99.7316 %
||T1||/||T2|| : 0.0519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.051811 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.010362
Printed all double excitations greater than 0.199731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2909 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 2 2 | 6 5 | 38 | -0.707106 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707107 |
+=============================================================================+
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: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.147
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4134052857 11.2493300636
2 0.6933240108 18.8663060395
3 0.8191796115 22.2910111455
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.212286332938394
@@ 4 2 -6.932367607850943
@@ 4 3 -6.806512007137318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4724 %
Double Excitation Contribution (+/-): 0.0046 % / 0.5230 %
||T1||/||T2|| : 13.7305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.997354 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029826 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.037780 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.031703 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.029924 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.024363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8663 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 2 2 | 5 5 | (-) 37 | 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 : 22.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0031 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9969 %
||T1||/||T2|| : 0.0056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.005557 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001111
Printed all double excitations greater than 0.199997
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.6256916186365311
Iter. 1: Coupled cluster CCSD energy : -7.6337648949017938
Iter. 2: Coupled cluster CCSD energy : -7.6373677155908126
Iter. 3: Coupled cluster CCSD energy : -7.6375061560417228
Iter. 4: Coupled cluster CCSD energy : -7.6375736785018375
Iter. 5: Coupled cluster CCSD energy : -7.6375775087582483
Iter. 6: Coupled cluster CCSD energy : -7.6375823117431132
Iter. 7: Coupled cluster CCSD energy : -7.6375861448050886
Iter. 8: Coupled cluster CCSD energy : -7.6375858043193423
Iter. 9: Coupled cluster CCSD energy : -7.6375857104781781
Iter. 10: Coupled cluster CCSD energy : -7.6375856161056737
Iter. 11: Coupled cluster CCSD energy : -7.6375855943163282
Iter. 12: Coupled cluster CCSD energy : -7.6375855999154370
CCSD energy converged to within 0.10D-07 is -7.637585599915
Final 2-norm of the CC vector function: 4.05710686D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5906840225
Total RSTAR energy: -7.6256916186
Total CCSD energy: -7.6375855999
+--------------------------------------------+
! 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: 264
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 0.1034808980 2.8158584731
2 0.2256015124 6.1389294333
3 0.2478985019 6.7456613797
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.534104701943567
@@ 1 2 -7.411984087479016
@@ 1 3 -7.389687098036808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4919 %
Double Excitation Contribution : 8.5081 %
||T1||/||T2|| : 3.2793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.876519 |
| 1 1 | 3 2 | 12 | | -0.330106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.116993 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.162277 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.119604 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.091853 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.090097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4638 %
Double Excitation Contribution : 8.5362 %
||T1||/||T2|| : 3.2734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.931371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.104295 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.166941 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.094357 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.127383 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.110493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.191273
Printed all double excitations greater than 0.058433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2345 %
Double Excitation Contribution : 8.7655 %
||T1||/||T2|| : 3.2262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.345891 |
| 1 1 | 3 2 | 12 | | 0.877542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.066870 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.117435 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.067874 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142209 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.112166 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102067 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.096742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.191034
Printed all double excitations greater than 0.059213
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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 0.0890833278 2.4240806605
2 0.2012157427 5.4753588834
3 0.2463319916 6.7030344665
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.548502272078930
@@ 1 2 -7.436369857227755
@@ 1 3 -7.391253608319047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8880 %
Double Excitation Contribution (+/-): 0.0078 % / 1.1042 %
||T1||/||T2|| : 9.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875841 |
| 1 1 | 2 2 | 11 | | -0.328537 |
| 1 1 | 3 2 | 12 | | -0.298991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.048545 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.047926 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.046655 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.040785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198885
Printed all double excitations greater than 0.021090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0766 %
Double Excitation Contribution (+/-): 0.0030 % / 1.9204 %
||T1||/||T2|| : 7.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.236280 |
| 1 1 | 2 2 | 11 | | 0.901236 |
| 1 1 | 3 2 | 12 | | -0.287359 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.085792 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044727 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.054533 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.052286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198067
Printed all double excitations greater than 0.027737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6776 %
Double Excitation Contribution (+/-): 0.0059 % / 2.3165 %
||T1||/||T2|| : 6.4852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.375221 |
| 1 1 | 3 2 | 12 | | 0.890078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051107 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.060887 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.033189 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071521 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055315 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.052154 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.047388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197664
Printed all double excitations greater than 0.030479
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1531781110 4.1681884303
2 0.2568790591 6.9900347721
3 0.4289437254 11.6721525161
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.484407488940144
@@ 2 2 -7.380706540836346
@@ 2 3 -7.208641874522296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5360 %
Double Excitation Contribution : 10.4640 %
||T1||/||T2|| : 2.9252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.840027 |
| 2 1 | 2 2 | 6 | | 0.434762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.133370 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154676 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111526 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108446 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105024 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.081279 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.078730 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189247
Printed all double excitations greater than 0.064696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8201 %
Double Excitation Contribution : 9.1799 %
||T1||/||T2|| : 3.1454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.436293 |
| 2 1 | 2 2 | 6 | | 0.847144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.088934 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075187 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.127535 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130595 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.117341 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084481 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190599
Printed all double excitations greater than 0.060597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1635 %
Double Excitation Contribution : 9.8365 %
||T1||/||T2|| : 3.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.948699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.122702 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173900 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104805 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.135125 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.189909
Printed all double excitations greater than 0.062726
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1277060522 3.4750584522
2 0.2427338004 6.6051227037
3 0.3901711945 10.6170982821
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.509879547721763
@@ 2 2 -7.394851799505875
@@ 2 3 -7.247414405382835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4424 %
Double Excitation Contribution (+/-): 0.0045 % / 1.5531 %
||T1||/||T2|| : 7.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.777662 |
| 2 1 | 2 2 | 6 | | 0.592877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047514 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059871 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040978 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045233 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041248 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027219 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7156 %
Double Excitation Contribution (+/-): 0.0038 % / 2.2807 %
||T1||/||T2|| : 6.5402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.594972 |
| 2 1 | 2 2 | 6 | | 0.778230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048273 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059071 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040926 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047680 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045289 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.048507 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059643 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039139 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040287 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8925 %
Double Excitation Contribution (+/-): 0.0048 % / 2.1027 %
||T1||/||T2|| : 6.8155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.969543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.074988 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.074525 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050908 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046634 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029034
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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 0.1531781110 4.1681884303
2 0.2568790591 6.9900347721
3 0.4289437254 11.6721525161
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.484407488940146
@@ 3 2 -7.380706540836347
@@ 3 3 -7.208641874522296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5360 %
Double Excitation Contribution : 10.4640 %
||T1||/||T2|| : 2.9252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.840027 |
| 3 1 | 2 2 | 6 | | 0.434762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.133370 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.154676 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.111526 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108446 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105024 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.081279 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.078730 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.189247
Printed all double excitations greater than 0.064696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8201 %
Double Excitation Contribution : 9.1799 %
||T1||/||T2|| : 3.1454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.436293 |
| 3 1 | 2 2 | 6 | | 0.847144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.088934 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075187 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.127535 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130595 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.117341 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084481 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.190599
Printed all double excitations greater than 0.060597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1635 %
Double Excitation Contribution : 9.8365 %
||T1||/||T2|| : 3.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.948699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.122702 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.173900 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.104805 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.135125 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.130608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.189909
Printed all double excitations greater than 0.062726
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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 0.1277060522 3.4750584522
2 0.2427338004 6.6051227037
3 0.3901711945 10.6170982821
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.509879547721761
@@ 3 2 -7.394851799505874
@@ 3 3 -7.247414405382835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4424 %
Double Excitation Contribution (+/-): 0.0045 % / 1.5531 %
||T1||/||T2|| : 7.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.777662 |
| 3 1 | 2 2 | 6 | | 0.592877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.047514 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.059871 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.040978 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045233 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041248 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027219 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198436
Printed all double excitations greater than 0.024961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7156 %
Double Excitation Contribution (+/-): 0.0038 % / 2.2807 %
||T1||/||T2|| : 6.5402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.594972 |
| 3 1 | 2 2 | 6 | | 0.778230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048273 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059071 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.040926 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047680 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045289 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.048507 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059643 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039139 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040287 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8925 %
Double Excitation Contribution (+/-): 0.0048 % / 2.1027 %
||T1||/||T2|| : 6.8155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.969543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.074988 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.074525 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050908 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046634 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029034
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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 0.3988836813 10.8541771068
2 0.5073238540 13.8049843106
3 0.6174379041 16.8013400343
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.238701918619077
@@ 4 2 -7.130261745897594
@@ 4 3 -7.020147695814884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7540 %
Double Excitation Contribution : 18.2460 %
||T1||/||T2|| : 2.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.904175 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.112545 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.146820 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.146820 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.182469 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.095344 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.095344 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.107580 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.136972 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.097188 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.100988 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.092730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.180836
Printed all double excitations greater than 0.085431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2176 %
Double Excitation Contribution : 92.7824 %
||T1||/||T2|| : 0.2789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.268654 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.422537 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.452790 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.452790 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.393568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9031
Printed all single excitations greater than 0.053731
Printed all double excitations greater than 0.192647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8013 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 2 2 | 6 5 | 38 | -0.661609 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.224982 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.661609 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.224982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
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: 202
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 0.4057693713 11.0415462626
2 0.4800698829 13.0633660302
3 0.6223310056 16.9344881000
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.231816228633534
@@ 4 2 -7.157515717052545
@@ 4 3 -7.015254594282574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8110 %
Double Excitation Contribution (+/-): 0.0040 % / 2.1850 %
||T1||/||T2|| : 6.6845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988992 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.068190 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080991 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.058396 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.055383 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.054756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.197799
Printed all double excitations greater than 0.029591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0126 % / 99.9874 %
||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 2 2 | 5 5 | (-) 37 | -0.417615 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.472530 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.472527 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.471908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9185
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 : 16.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3635 %
Double Excitation Contribution (+/-): 0.0059 % / 99.6306 %
||T1||/||T2|| : 0.0604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.060289 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.659369 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.221669 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.659362 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.221617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.012058
Printed all double excitations greater than 0.199636
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -7.6375855999154370
Iter. 1: Coupled cluster CC3 energy : -7.6376715889887814
Iter. 2: Coupled cluster CC3 energy : -7.6376922166915442
Iter. 3: Coupled cluster CC3 energy : -7.6377001314992716
Iter. 4: Coupled cluster CC3 energy : -7.6377010432502255
Iter. 5: Coupled cluster CC3 energy : -7.6377010947071264
Iter. 6: Coupled cluster CC3 energy : -7.6377010741719262
Iter. 7: Coupled cluster CC3 energy : -7.6377010756483861
CC3 energy converged to within 0.10D-07 is -7.637701075648
Final 2-norm of the CC vector function: 6.66835694D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.5906840225
Total RSTAR energy: -7.6375855999
Total CC3 energy: -7.6377010756
+--------------------------------------------+
! 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: 264
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= 0.247899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1031134968 2.8058609787
2 0.2254026803 6.1335189349
3 0.2477471150 6.7415419342
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.534587578845566
@@ 1 2 -7.412298395375201
@@ 1 3 -7.389953960612164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2885 %
Double Excitation Contribution : 8.7115 %
||T1||/||T2|| : 3.2371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875344 |
| 1 1 | 3 2 | 12 | | -0.329619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.118929 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164701 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121000 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.092025 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.090531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3138 %
Double Excitation Contribution : 8.6862 %
||T1||/||T2|| : 3.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.930228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.106055 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.168737 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.095184 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.127961 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.111015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191117
Printed all double excitations greater than 0.058945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0657 %
Double Excitation Contribution : 8.9343 %
||T1||/||T2|| : 3.1926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.345853 |
| 1 1 | 3 2 | 12 | | 0.876793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.067864 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.119185 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.068444 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143888 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.113396 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102415 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.097020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.190857
Printed all double excitations greater than 0.059781
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= 0.247747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103114 2.805861
2 0.225403 6.133519
3 0.247747 6.741542
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 -7.389953955188336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2885 %
Double Excitation Contribution : 8.7115 %
||T1||/||T2|| : 3.2371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875344 |
| 1 1 | 3 2 | 12 | | -0.329619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.118929 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164701 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121000 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.092025 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.090531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3139 %
Double Excitation Contribution : 8.6861 %
||T1||/||T2|| : 3.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.930228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.106055 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.168737 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.095184 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.127961 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.111015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191117
Printed all double excitations greater than 0.058945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0657 %
Double Excitation Contribution : 8.9343 %
||T1||/||T2|| : 3.1926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.345853 |
| 1 1 | 3 2 | 12 | | 0.876793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.067864 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.119185 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.068444 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.143888 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.113396 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102415 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | 0.097020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.190857
Printed all double excitations greater than 0.059781
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= 0.225403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103115 2.805898
2 0.225403 6.133534
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.412297828637900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2885 %
Double Excitation Contribution : 8.7115 %
||T1||/||T2|| : 3.2371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875345 |
| 1 1 | 3 2 | 12 | | -0.329620 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.118929 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164700 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.121000 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.092025 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.090531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3138 %
Double Excitation Contribution : 8.6862 %
||T1||/||T2|| : 3.2423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.930228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.106055 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.168737 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.095184 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.127961 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | 0.111015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191117
Printed all double excitations greater than 0.058945
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103126 2.806190
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.534575481269357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2934 %
Double Excitation Contribution : 8.7066 %
||T1||/||T2|| : 3.2381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875374 |
| 1 1 | 3 2 | 12 | | -0.329622 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.118855 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.164645 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.120974 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.092025 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | 0.090537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.191095
Printed all double excitations greater than 0.059014
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
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= 0.246332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0890739914 2.4238266043
2 0.2011715911 5.4741574571
3 0.2461882863 6.6991240452
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.548627084204376
@@ 1 2 -7.436529484563883
@@ 1 3 -7.391512789396252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8661 %
Double Excitation Contribution (+/-): 0.0081 % / 1.1258 %
||T1||/||T2|| : 9.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875778 |
| 1 1 | 2 2 | 11 | | -0.328011 |
| 1 1 | 3 2 | 12 | | -0.299453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.049216 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048506 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.046970 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.040861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0370 %
Double Excitation Contribution (+/-): 0.0031 % / 1.9599 %
||T1||/||T2|| : 7.0669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.235467 |
| 1 1 | 2 2 | 11 | | 0.901428 |
| 1 1 | 3 2 | 12 | | -0.286637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.087151 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.028306 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045128 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.054705 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.052527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6258 %
Double Excitation Contribution (+/-): 0.0062 % / 2.3680 %
||T1||/||T2|| : 6.4124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.375302 |
| 1 1 | 3 2 | 12 | | 0.889772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051723 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.062091 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.033448 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072506 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055976 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.052401 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.047579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197612
Printed all double excitations greater than 0.030817
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= 0.246188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089074 2.423826
2 0.201172 5.474157
3 0.246188 6.699124
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 -7.391512792579328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8661 %
Double Excitation Contribution (+/-): 0.0081 % / 1.1258 %
||T1||/||T2|| : 9.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875778 |
| 1 1 | 2 2 | 11 | | -0.328011 |
| 1 1 | 3 2 | 12 | | -0.299453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.049216 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048506 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.046970 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.040861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0370 %
Double Excitation Contribution (+/-): 0.0031 % / 1.9599 %
||T1||/||T2|| : 7.0669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.235467 |
| 1 1 | 2 2 | 11 | | 0.901428 |
| 1 1 | 3 2 | 12 | | -0.286637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.087151 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.028306 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045128 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.054705 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.052527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6258 %
Double Excitation Contribution (+/-): 0.0062 % / 2.3680 %
||T1||/||T2|| : 6.4124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.375302 |
| 1 1 | 3 2 | 12 | | 0.889772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051723 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.062091 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.033448 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.072506 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.055976 |
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.052401 |
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | 0.047579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197612
Printed all double excitations greater than 0.030817
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= 0.201172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089073 2.423794
2 0.201171 5.474135
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.436530312549381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8661 %
Double Excitation Contribution (+/-): 0.0081 % / 1.1258 %
||T1||/||T2|| : 9.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875778 |
| 1 1 | 2 2 | 11 | | -0.328010 |
| 1 1 | 3 2 | 12 | | -0.299454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.049217 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048506 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.046970 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.040861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0370 %
Double Excitation Contribution (+/-): 0.0031 % / 1.9599 %
||T1||/||T2|| : 7.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.235463 |
| 1 1 | 2 2 | 11 | | 0.901429 |
| 1 1 | 3 2 | 12 | | -0.286636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.087150 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.028305 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045128 |
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.054705 |
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | 0.052527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028022
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.089073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089070 2.423716
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.548631155872071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8661 %
Double Excitation Contribution (+/-): 0.0081 % / 1.1258 %
||T1||/||T2|| : 9.3377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.875778 |
| 1 1 | 2 2 | 11 | | -0.328010 |
| 1 1 | 3 2 | 12 | | -0.299454 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.049217 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.048506 |
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.046970 |
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | 0.040861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021297
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.428944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1528914952 4.1603892186
2 0.2566590346 6.9840476020
3 0.4287654544 11.6673015166
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.484809580439204
@@ 2 2 -7.381042041029536
@@ 2 3 -7.208935621213617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3228 %
Double Excitation Contribution : 10.6772 %
||T1||/||T2|| : 2.8924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.838582 |
| 2 1 | 2 2 | 6 | | 0.435094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135523 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156438 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112415 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108683 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105284 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082952 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080043 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189021
Printed all double excitations greater than 0.065352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6314 %
Double Excitation Contribution : 9.3686 %
||T1||/||T2|| : 3.1103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.437009 |
| 2 1 | 2 2 | 6 | | 0.845661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.090033 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075742 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.129932 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132187 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118265 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084626 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190401
Printed all double excitations greater than 0.061216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9542 %
Double Excitation Contribution : 10.0458 %
||T1||/||T2|| : 2.9924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.947574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.125254 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176411 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105806 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.135576 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.189688
Printed all double excitations greater than 0.063390
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= 0.428765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152892 4.160390
2 0.256659 6.984048
3 0.428765 11.667302
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 -7.208935613217417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3228 %
Double Excitation Contribution : 10.6772 %
||T1||/||T2|| : 2.8924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.838582 |
| 2 1 | 2 2 | 6 | | 0.435094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135523 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156438 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112415 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108683 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105284 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082952 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080043 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189021
Printed all double excitations greater than 0.065352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6314 %
Double Excitation Contribution : 9.3686 %
||T1||/||T2|| : 3.1103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.437009 |
| 2 1 | 2 2 | 6 | | 0.845661 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.090033 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075742 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.129932 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132187 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118265 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084626 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190401
Printed all double excitations greater than 0.061216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9542 %
Double Excitation Contribution : 10.0458 %
||T1||/||T2|| : 2.9924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.947574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.125254 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176411 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105806 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.135576 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.189688
Printed all double excitations greater than 0.063390
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= 0.256659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152902 4.160681
2 0.256668 6.984283
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.381033384268836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3290 %
Double Excitation Contribution : 10.6710 %
||T1||/||T2|| : 2.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.838625 |
| 2 1 | 2 2 | 6 | | 0.435083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135443 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156380 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112391 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108676 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105302 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082902 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080003 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189028
Printed all double excitations greater than 0.065333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6362 %
Double Excitation Contribution : 9.3638 %
||T1||/||T2|| : 3.1112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.436992 |
| 2 1 | 2 2 | 6 | | 0.845699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.089999 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075728 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.129875 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132143 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118242 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084627 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190406
Printed all double excitations greater than 0.061201
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152909 4.160861
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.484792250831610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3290 %
Double Excitation Contribution : 10.6710 %
||T1||/||T2|| : 2.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.838625 |
| 2 1 | 2 2 | 6 | | 0.435083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135443 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156380 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112391 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108676 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105302 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082902 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080003 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189028
Printed all double excitations greater than 0.065333
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.390171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1276117103 3.4724912781
2 0.2425984985 6.6014409512
3 0.3900072404 10.6126368637
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.510089365368704
@@ 2 2 -7.395102577157781
@@ 2 3 -7.247693835228712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4062 %
Double Excitation Contribution (+/-): 0.0046 % / 1.5891 %
||T1||/||T2|| : 7.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.777378 |
| 2 1 | 2 2 | 6 | | 0.592966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048397 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045432 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041416 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027876 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6679 %
Double Excitation Contribution (+/-): 0.0039 % / 2.3282 %
||T1||/||T2|| : 6.4714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.594710 |
| 2 1 | 2 2 | 6 | | 0.778142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.049157 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059827 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041357 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047890 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045488 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049282 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060372 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039550 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040443 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8264 %
Double Excitation Contribution (+/-): 0.0050 % / 2.1686 %
||T1||/||T2|| : 6.7088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.969188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.076925 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.075649 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051401 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046773 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029486
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= 0.390007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127612 3.472491
2 0.242598 6.601441
3 0.390007 10.612637
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 -7.247693837412145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4062 %
Double Excitation Contribution (+/-): 0.0046 % / 1.5891 %
||T1||/||T2|| : 7.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.777378 |
| 2 1 | 2 2 | 6 | | 0.592966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048397 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045432 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041416 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027876 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6679 %
Double Excitation Contribution (+/-): 0.0039 % / 2.3282 %
||T1||/||T2|| : 6.4714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.594709 |
| 2 1 | 2 2 | 6 | | 0.778142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.049157 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059827 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041357 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047890 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045488 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049282 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060372 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039550 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040443 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8264 %
Double Excitation Contribution (+/-): 0.0050 % / 2.1686 %
||T1||/||T2|| : 6.7088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | -0.969188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.076925 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.075649 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051401 |
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046773 |
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029486
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= 0.242598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127610 3.472452
2 0.242596 6.601377
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.395104932210852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4062 %
Double Excitation Contribution (+/-): 0.0046 % / 1.5892 %
||T1||/||T2|| : 7.8577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.777387 |
| 2 1 | 2 2 | 6 | | 0.592954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048398 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045433 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041417 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027875 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6679 %
Double Excitation Contribution (+/-): 0.0039 % / 2.3282 %
||T1||/||T2|| : 6.4714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | -0.594697 |
| 2 1 | 2 2 | 6 | | 0.778151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.049157 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059826 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041357 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047889 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045487 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049282 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060372 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039551 |
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040443 |
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127609 3.472424
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.510091838588544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4062 %
Double Excitation Contribution (+/-): 0.0046 % / 1.5892 %
||T1||/||T2|| : 7.8577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.777387 |
| 2 1 | 2 2 | 6 | | 0.592954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048398 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 |
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045433 |
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041417 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027875 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
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= 0.428944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1528914952 4.1603892186
2 0.2566590346 6.9840476020
3 0.4287654544 11.6673015166
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.484809580439205
@@ 3 2 -7.381042041029536
@@ 3 3 -7.208935621213617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3228 %
Double Excitation Contribution : 10.6772 %
||T1||/||T2|| : 2.8924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.838582 |
| 3 1 | 2 2 | 6 | | 0.435094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135523 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156438 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112415 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108683 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105284 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082952 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080043 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189021
Printed all double excitations greater than 0.065352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6314 %
Double Excitation Contribution : 9.3686 %
||T1||/||T2|| : 3.1103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.437009 |
| 3 1 | 2 2 | 6 | | 0.845661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.090033 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075742 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.129932 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132187 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118265 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084626 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190401
Printed all double excitations greater than 0.061216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9542 %
Double Excitation Contribution : 10.0458 %
||T1||/||T2|| : 2.9924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.947574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.125254 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176411 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105806 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.135576 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.189688
Printed all double excitations greater than 0.063390
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= 0.428765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152892 4.160390
2 0.256659 6.984048
3 0.428765 11.667302
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 -7.208935613217418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3228 %
Double Excitation Contribution : 10.6772 %
||T1||/||T2|| : 2.8924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.838582 |
| 3 1 | 2 2 | 6 | | 0.435094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135523 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156438 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112415 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108683 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105284 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082952 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080043 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189021
Printed all double excitations greater than 0.065352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6314 %
Double Excitation Contribution : 9.3686 %
||T1||/||T2|| : 3.1103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.437009 |
| 3 1 | 2 2 | 6 | | 0.845661 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.090033 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075742 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.129932 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132187 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118265 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084626 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190401
Printed all double excitations greater than 0.061216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9542 %
Double Excitation Contribution : 10.0458 %
||T1||/||T2|| : 2.9924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.947574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.125254 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.176411 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.105806 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.135576 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.131101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.189688
Printed all double excitations greater than 0.063390
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= 0.256659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152902 4.160681
2 0.256668 6.984283
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.381033384268836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3290 %
Double Excitation Contribution : 10.6710 %
||T1||/||T2|| : 2.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.838625 |
| 3 1 | 2 2 | 6 | | 0.435083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135443 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156380 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112391 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108676 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105302 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082902 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080003 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189028
Printed all double excitations greater than 0.065333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6362 %
Double Excitation Contribution : 9.3638 %
||T1||/||T2|| : 3.1112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.436992 |
| 3 1 | 2 2 | 6 | | 0.845699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.089999 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.075728 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.129875 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.132143 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.118242 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.084627 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | 0.095929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.190406
Printed all double excitations greater than 0.061201
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152909 4.160861
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.484792250831610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3290 %
Double Excitation Contribution : 10.6710 %
||T1||/||T2|| : 2.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.838625 |
| 3 1 | 2 2 | 6 | | 0.435083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.135443 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.156380 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.112391 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.108676 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | 0.105302 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.082902 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.080003 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.070781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.189028
Printed all double excitations greater than 0.065333
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
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= 0.390171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1276117103 3.4724912781
2 0.2425984985 6.6014409512
3 0.3900072404 10.6126368637
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.510089365368706
@@ 3 2 -7.395102577157782
@@ 3 3 -7.247693835228711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4062 %
Double Excitation Contribution (+/-): 0.0046 % / 1.5891 %
||T1||/||T2|| : 7.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.777378 |
| 3 1 | 2 2 | 6 | | 0.592966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048397 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045432 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041416 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027876 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6679 %
Double Excitation Contribution (+/-): 0.0039 % / 2.3282 %
||T1||/||T2|| : 6.4714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.594710 |
| 3 1 | 2 2 | 6 | | 0.778142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.049157 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059827 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041357 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047890 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045488 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049282 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060372 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039550 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040443 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8264 %
Double Excitation Contribution (+/-): 0.0050 % / 2.1686 %
||T1||/||T2|| : 6.7088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.969188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.076925 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.075649 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051401 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046773 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029486
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= 0.390007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127612 3.472491
2 0.242598 6.601441
3 0.390007 10.612637
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 -7.247693837412145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4062 %
Double Excitation Contribution (+/-): 0.0046 % / 1.5891 %
||T1||/||T2|| : 7.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.777378 |
| 3 1 | 2 2 | 6 | | 0.592966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048397 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045432 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041416 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027876 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6679 %
Double Excitation Contribution (+/-): 0.0039 % / 2.3282 %
||T1||/||T2|| : 6.4714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.594709 |
| 3 1 | 2 2 | 6 | | 0.778142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.049157 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059827 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041357 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047890 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045488 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049282 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060372 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039550 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040443 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8264 %
Double Excitation Contribution (+/-): 0.0050 % / 2.1686 %
||T1||/||T2|| : 6.7088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | -0.969188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.076925 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.075649 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.051401 |
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046773 |
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.046853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029486
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= 0.242598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127610 3.472452
2 0.242596 6.601377
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.395104932210852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4062 %
Double Excitation Contribution (+/-): 0.0046 % / 1.5892 %
||T1||/||T2|| : 7.8577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.777387 |
| 3 1 | 2 2 | 6 | | 0.592954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048398 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045433 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041417 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027875 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6679 %
Double Excitation Contribution (+/-): 0.0039 % / 2.3282 %
||T1||/||T2|| : 6.4714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | -0.594697 |
| 3 1 | 2 2 | 6 | | 0.778151 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.049157 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.059826 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.041357 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.047889 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045487 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.049282 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060372 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.039551 |
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.040443 |
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | -0.034480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030543
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127609 3.472424
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.510091838588544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4062 %
Double Excitation Contribution (+/-): 0.0046 % / 1.5892 %
||T1||/||T2|| : 7.8577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.777387 |
| 3 1 | 2 2 | 6 | | 0.592954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.048398 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060674 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.041438 |
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.045433 |
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041417 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.027875 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.034674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198400
Printed all double excitations greater than 0.025249
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
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= 0.617438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3980064183 10.8303055673
2 0.5003926081 13.6163755161
3 0.6099341999 16.5971538551
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.239694657315879
@@ 4 2 -7.137308467501338
@@ 4 3 -7.027766875790603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6537 %
Double Excitation Contribution : 19.3463 %
||T1||/||T2|| : 2.0418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.898069 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.120290 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.155501 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.155501 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.190735 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.098119 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.098119 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106268 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.136147 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.095635 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.100250 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.091426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.179615
Printed all double excitations greater than 0.087969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0773 %
Double Excitation Contribution : 91.9227 %
||T1||/||T2|| : 0.2964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.284204 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.422765 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.450914 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.450914 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.389080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9042
Printed all single excitations greater than 0.056841
Printed all double excitations greater than 0.191753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5972 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 2 2 | 6 5 | 38 | -0.662965 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.221356 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.662965 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.221356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
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= 0.609934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398008 10.830349
2 0.500405 13.616705
3 0.609947 16.597515
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.027753594406353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6555 %
Double Excitation Contribution : 19.3445 %
||T1||/||T2|| : 2.0419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.898079 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.120275 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.155485 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.155485 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.190722 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.098114 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.098114 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106274 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.136152 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.095640 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.100252 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.091429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.179617
Printed all double excitations greater than 0.087965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0755 %
Double Excitation Contribution : 91.9245 %
||T1||/||T2|| : 0.2964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.284173 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.422769 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.450919 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.450919 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.389087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9042
Printed all single excitations greater than 0.056835
Printed all double excitations greater than 0.191754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5975 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 2 2 | 6 5 | 38 | -0.662964 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.221366 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.662964 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.221366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
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= 0.500405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398031 10.830961
2 0.500576 13.621375
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= 0.500576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398030 10.830960
2 0.500576 13.621368
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.137125006020797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6832 %
Double Excitation Contribution : 19.3168 %
||T1||/||T2|| : 2.0437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.898233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.120057 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.155256 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.155256 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.190527 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.098048 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.098048 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106320 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.136191 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.095683 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.100283 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.091471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.179648
Printed all double excitations greater than 0.087902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0519 %
Double Excitation Contribution : 91.9481 %
||T1||/||T2|| : 0.2959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.283758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.422812 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.450991 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.450991 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.389174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9042
Printed all single excitations greater than 0.056752
Printed all double excitations greater than 0.191779
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398050 10.831498
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.239650853332765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6946 %
Double Excitation Contribution : 19.3054 %
||T1||/||T2|| : 2.0445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.898297 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.119982 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.155186 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.155186 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.190470 |
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.098034 |
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.098034 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.106276 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.136155 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.095662 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.100284 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | 0.091472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.179660
Printed all double excitations greater than 0.087876
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
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= 0.622331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4056316916 11.0377998090
2 0.4726972907 12.8627475912
3 0.6148379657 16.7305921125
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.232069384005256
@@ 4 2 -7.165003784985869
@@ 4 3 -7.022863109914368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7582 %
Double Excitation Contribution (+/-): 0.0042 % / 2.2376 %
||T1||/||T2|| : 6.6036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988725 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.069513 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.082147 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059032 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.055598 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.054957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0127 % / 99.9873 %
||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 2 2 | 5 5 | (-) 37 | -0.419905 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.473774 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.473774 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.471842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
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 : 16.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3736 %
Double Excitation Contribution (+/-): 0.0061 % / 99.6203 %
||T1||/||T2|| : 0.0612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.061119 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.660703 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.217935 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.660690 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.217925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.012224
Printed all double excitations greater than 0.199626
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= 0.614838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405632 11.037797
2 0.472710 12.863097
3 0.614851 16.730954
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.022849813751950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7582 %
Double Excitation Contribution (+/-): 0.0042 % / 2.2376 %
||T1||/||T2|| : 6.6036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988725 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.069513 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.082147 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059032 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.055598 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.054957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0127 % / 99.9873 %
||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 2 2 | 5 5 | (-) 37 | -0.419905 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.473774 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.473774 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.471842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
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 : 16.7310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3735 %
Double Excitation Contribution (+/-): 0.0061 % / 99.6203 %
||T1||/||T2|| : 0.0612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.061116 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.660703 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.217935 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.660690 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.217925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.012223
Printed all double excitations greater than 0.199626
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= 0.472710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405629 11.037739
2 0.472945 12.869480
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= 0.472945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405629 11.037739
2 0.472944 12.869470
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.164756755865056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7582 %
Double Excitation Contribution (+/-): 0.0042 % / 2.2376 %
||T1||/||T2|| : 6.6036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988725 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.069513 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.082147 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059032 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.055598 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.054957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0127 % / 99.9873 %
||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 2 2 | 5 5 | (-) 37 | -0.419855 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.473745 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.473745 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.471804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
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= 0.405629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405629 11.037714
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.232072538640197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7582 %
Double Excitation Contribution (+/-): 0.0042 % / 2.2376 %
||T1||/||T2|| : 6.6036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988725 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.069513 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.082147 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.059032 |
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.055598 |
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | -0.054957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9994
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029945
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.5906840225
Total MP2 energy: -7.6255585472
Total CC2 energy: -7.6256916186
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1105978 | 3.00952 | 24273.410 | 97.10 |
| ^1A1 | 2 | 0.2350417 | 6.39581 | 51585.693 | 96.95 |
| ^1A1 | 3 | 0.2538940 | 6.90881 | 55723.289 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0889777 | 2.42121 | 19528.356 | 99.56 |
| ^3A1 | 2 | 0.2051849 | 5.58336 | 45032.875 | 99.32 |
| ^3A1 | 3 | 0.2521096 | 6.86025 | 55331.670 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1624619 | 4.42081 | 35656.265 | 95.86 |
| ^1B1 | 2 | 0.2634288 | 7.16826 | 57815.928 | 96.38 |
| ^1B1 | 3 | 0.4398112 | 11.96787 | 96527.402 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1295485 | 3.52519 | 28432.608 | 99.57 |
| ^3B1 | 2 | 0.2481165 | 6.75159 | 54455.276 | 99.11 |
| ^3B1 | 3 | 0.3959018 | 10.77304 | 86890.408 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1624619 | 4.42081 | 35656.265 | 95.86 |
| ^1B2 | 2 | 0.2634288 | 7.16826 | 57815.928 | 96.38 |
| ^1B2 | 3 | 0.4398112 | 11.96787 | 96527.402 | 97.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1295485 | 3.52519 | 28432.608 | 99.57 |
| ^3B2 | 2 | 0.2481165 | 6.75159 | 54455.276 | 99.11 |
| ^3B2 | 3 | 0.3959018 | 10.77304 | 86890.408 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4177294 | 11.36700 | 91681.014 | 95.30 |
| ^1A2 | 2 | 0.6941440 | 18.88862 | 152347.001 | 0.27 |
| ^1A2 | 3 | 0.8191766 | 22.29093 | 179788.483 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4134053 | 11.24933 | 90731.972 | 99.47 |
| ^3A2 | 2 | 0.6933240 | 18.86631 | 152167.030 | 0.00 |
| ^3A2 | 3 | 0.8191796 | 22.29101 | 179789.142 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5150938221
2 ^1A1 -7.3906499040
3 ^1A1 -7.3717976296
1 ^3A1 -7.5367138829
2 ^3A1 -7.4205067417
3 ^3A1 -7.3735819775
1 ^1B1 -7.4632297179
2 ^1B1 -7.3622628671
3 ^1B1 -7.1858804122
1 ^3B1 -7.4961431255
2 ^3B1 -7.3775751216
3 ^3B1 -7.2297897854
1 ^1B2 -7.4632297179
2 ^1B2 -7.3622628671
3 ^1B2 -7.1858804122
1 ^3B2 -7.4961431255
2 ^3B2 -7.3775751216
3 ^3B2 -7.2297897854
1 ^1A2 -7.2079621783
2 ^1A2 -6.9315476001
3 ^1A2 -6.8065150058
1 ^3A2 -7.2122863329
2 ^3A2 -6.9323676079
3 ^3A2 -6.8065120071
Total SCF energy: -7.5906840225
Total RSTAR energy: -7.6256916186
Total CCSD energy: -7.6375855999
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1034809 | 2.81586 | 22711.432 | 91.49 |
| ^1A1 | 2 | 0.2256015 | 6.13893 | 49513.808 | 91.46 |
| ^1A1 | 3 | 0.2478985 | 6.74566 | 54407.432 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0890833 | 2.42408 | 19551.530 | 98.89 |
| ^3A1 | 2 | 0.2012157 | 5.47536 | 44161.751 | 98.08 |
| ^3A1 | 3 | 0.2463320 | 6.70303 | 54063.623 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1531781 | 4.16819 | 33618.709 | 89.54 |
| ^1B1 | 2 | 0.2568791 | 6.99003 | 56378.436 | 90.82 |
| ^1B1 | 3 | 0.4289437 | 11.67215 | 94142.265 | 90.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1277061 | 3.47506 | 28028.238 | 98.44 |
| ^3B1 | 2 | 0.2427338 | 6.60512 | 53273.911 | 97.72 |
| ^3B1 | 3 | 0.3901712 | 10.61710 | 85632.678 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1531781 | 4.16819 | 33618.709 | 89.54 |
| ^1B2 | 2 | 0.2568791 | 6.99003 | 56378.436 | 90.82 |
| ^1B2 | 3 | 0.4289437 | 11.67215 | 94142.265 | 90.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1277061 | 3.47506 | 28028.238 | 98.44 |
| ^3B2 | 2 | 0.2427338 | 6.60512 | 53273.911 | 97.72 |
| ^3B2 | 3 | 0.3901712 | 10.61710 | 85632.678 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3988837 | 10.85418 | 87544.848 | 81.75 |
| ^1A2 | 2 | 0.5073239 | 13.80498 | 111344.715 | 7.22 |
| ^1A2 | 3 | 0.6174379 | 16.80134 | 135511.955 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4057694 | 11.04155 | 89056.082 | 97.81 |
| ^3A2 | 2 | 0.4800699 | 13.06337 | 105363.160 | 0.00 |
| ^3A2 | 3 | 0.6223310 | 16.93449 | 136585.867 | 0.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5341047019
2 ^1A1 -7.4119840875
3 ^1A1 -7.3896870980
1 ^3A1 -7.5485022721
2 ^3A1 -7.4363698572
3 ^3A1 -7.3912536083
1 ^1B1 -7.4844074889
2 ^1B1 -7.3807065408
3 ^1B1 -7.2086418745
1 ^3B1 -7.5098795477
2 ^3B1 -7.3948517995
3 ^3B1 -7.2474144054
1 ^1B2 -7.4844074889
2 ^1B2 -7.3807065408
3 ^1B2 -7.2086418745
1 ^3B2 -7.5098795477
2 ^3B2 -7.3948517995
3 ^3B2 -7.2474144054
1 ^1A2 -7.2387019186
2 ^1A2 -7.1302617459
3 ^1A2 -7.0201476958
1 ^3A2 -7.2318162286
2 ^3A2 -7.1575157171
3 ^3A2 -7.0152545943
Total SCF energy: -7.5906840225
Total RSTAR energy: -7.6375855999
Total CC3 energy: -7.6377010756
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1031256 | 2.80619 | 22633.452 | 91.29 |
| ^1A1 | 2 | 0.2254032 | 6.13353 | 49470.294 | 91.31 |
| ^1A1 | 3 | 0.2477471 | 6.74154 | 54374.207 | 91.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0890699 | 2.42372 | 19548.588 | 98.87 |
| ^3A1 | 2 | 0.2011708 | 5.47413 | 44151.879 | 98.04 |
| ^3A1 | 3 | 0.2461883 | 6.69912 | 54032.082 | 97.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1529088 | 4.16086 | 33559.608 | 89.33 |
| ^1B1 | 2 | 0.2566677 | 6.98428 | 56332.046 | 90.64 |
| ^1B1 | 3 | 0.4287655 | 11.66730 | 94103.141 | 89.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1276092 | 3.47242 | 28006.990 | 98.41 |
| ^3B1 | 2 | 0.2425961 | 6.60138 | 53243.699 | 97.67 |
| ^3B1 | 3 | 0.3900072 | 10.61264 | 85596.694 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1529088 | 4.16086 | 33559.608 | 89.33 |
| ^1B2 | 2 | 0.2566677 | 6.98428 | 56332.046 | 90.64 |
| ^1B2 | 3 | 0.4287655 | 11.66730 | 94103.141 | 89.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1276092 | 3.47242 | 28006.990 | 98.41 |
| ^3B2 | 2 | 0.2425961 | 6.60138 | 53243.699 | 97.67 |
| ^3B2 | 3 | 0.3900072 | 10.61264 | 85596.694 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3980502 | 10.83150 | 87361.925 | 80.69 |
| ^1A2 | 2 | 0.5005761 | 13.62137 | 109863.747 | 8.05 |
| ^1A2 | 3 | 0.6099475 | 16.59752 | 133867.997 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4056285 | 11.03771 | 89025.173 | 97.76 |
| ^3A2 | 2 | 0.4729443 | 12.86947 | 103799.279 | 0.00 |
| ^3A2 | 3 | 0.6148513 | 16.73095 | 134944.253 | 0.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.5345754813
2 ^1A1 -7.4122978286
3 ^1A1 -7.3899539552
1 ^3A1 -7.5486311559
2 ^3A1 -7.4365303125
3 ^3A1 -7.3915127926
1 ^1B1 -7.4847922508
2 ^1B1 -7.3810333843
3 ^1B1 -7.2089356132
1 ^3B1 -7.5100918386
2 ^3B1 -7.3951049322
3 ^3B1 -7.2476938374
1 ^1B2 -7.4847922508
2 ^1B2 -7.3810333843
3 ^1B2 -7.2089356132
1 ^3B2 -7.5100918386
2 ^3B2 -7.3951049322
3 ^3B2 -7.2476938374
1 ^1A2 -7.2396508533
2 ^1A2 -7.1371250060
3 ^1A2 -7.0277535944
1 ^3A2 -7.2320725386
2 ^3A2 -7.1647567559
3 ^3A2 -7.0228498138
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 246.015 40.734
Date and time (Linux) : Wed Oct 9 17:19:30 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 6 seconds
Total wall time used in DALTON: 40.78 seconds
Date and time (Linux) : Wed Oct 9 17:19:30 2019
Host name : nazare020.cluster
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