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BSE-PES/Data/diatomics/LIH/DZ-FC/lih_lih-30.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:21:48 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 -0.37681195 Isotope 1
1 : 0.00000000 0.00000000 2.62318805 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 -0.3768119464
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.220946 0.000000 1.000000 0.000000
IC 2.220946 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 227551.20 MHz ( 7.590291 cm-1)
@ Nuclear repulsion energy : 1.000000000000 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 1.49275221 3.79419743 12.65608032
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: 0.03 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
-2.483663 -0.580636 -0.169554 -0.070147
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:21:48 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.94048132814 5.66D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.966202
@ MULPOP Li 0.62; H -0.62;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98003884327 1.47D-01 -3.96D-02 2 0 0 0
Virial theorem: -V/T = 1.993924
@ MULPOP Li 0.31; H -0.31;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.98342493495 2.45D-02 -3.39D-03 2 0 0 0
Virial theorem: -V/T = 1.999955
@ MULPOP Li 0.16; H -0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.98359476087 3.20D-03 -1.70D-04 2 0 0 0
Virial theorem: -V/T = 2.000512
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 5 -7.98359925470 7.68D-04 -4.49D-06 2 0 0 0
Virial theorem: -V/T = 2.000464
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 6 -7.98359966500 1.92D-04 -4.10D-07 2 0 0 0
Virial theorem: -V/T = 2.000451
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 7 -7.98359968811 1.27D-05 -2.31D-08 2 0 0 0
Virial theorem: -V/T = 2.000445
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 8 -7.98359968817 1.57D-06 -5.85D-11 2 0 0 0
Virial theorem: -V/T = 2.000444
@ MULPOP Li 0.11; H -0.11;
-----------------------------------------------------------------------------
@ 9 -7.98359968817 3.21D-07 -9.11D-13 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.983599688167 3.21D-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 -2.44968280 -0.30083397 0.00188660 0.10037918 0.15038711
0.28707770 0.36721556 0.59424139 0.72954480 0.92761111
2.01975525
2 B1 0.04283984 0.17884301 0.36360668 1.78661220
3 B2 0.04283984 0.17884301 0.36360668 1.78661220
4 A2 0.36721556
E(LUMO) : 0.00188660 au (symmetry 1)
- E(HOMO) : -0.30083397 au (symmetry 1)
------------------------------------------
gap : 0.30272057 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.983599688167
@ Nuclear repulsion: 1.000000000000
@ Electronic energy: -8.983599688167
@ Final gradient norm: 0.000000320577
Date and time (Linux) : Wed Oct 9 17:21:48 2019
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9985 -0.0251 0.1281 -0.0131 -0.3966 -0.2808 -0.0000
2 Li :s -0.0013 0.3103 0.0703 0.0280 -1.3047 -0.8372 -0.0000
3 Li :s -0.0040 0.1110 -0.8191 0.7042 1.6362 0.4384 0.0000
4 Li :pz -0.0143 0.2801 0.2007 -0.3373 0.7720 -0.7974 -0.0000
5 Li :pz 0.0028 0.0076 0.4925 1.1105 -0.3004 0.2637 -0.0000
6 Li :dxx -0.0002 -0.0205 0.0055 -0.0125 -0.0655 -0.2179 -0.5000
7 Li :dyy -0.0002 -0.0205 0.0055 -0.0125 -0.0655 -0.2179 0.5000
8 Li :dzz -0.0045 0.0286 -0.0266 0.0280 -0.0747 0.3282 -0.0000
9 H :s 0.0064 0.6722 0.1166 -0.1633 0.0355 0.1697 0.0000
10 H :s 0.0102 -0.0950 0.0395 -0.5023 -0.3375 0.4295 -0.0000
11 H :pz -0.0015 -0.0129 -0.0006 0.0067 0.0118 0.0092 -0.0000
Orbital 8 9 10 11
1 Li :s -1.0198 -0.6874 -0.0863 0.8331
2 Li :s -2.5481 -3.2774 -0.7180 2.3340
3 Li :s -0.0616 -0.4498 0.2091 -0.0070
4 Li :pz -2.3855 0.4484 -0.2892 1.4376
5 Li :pz -0.0204 -0.0495 0.2916 -0.1249
6 Li :dxx 0.5205 0.9602 0.3000 -0.4560
7 Li :dyy 0.5205 0.9602 0.3000 -0.4560
8 Li :dzz -0.8405 1.2373 -0.0663 0.1315
9 H :s -0.1496 -0.3878 2.4179 0.0817
10 H :s 3.8709 -0.2169 -2.3292 -2.0403
11 H :pz -0.0141 0.0259 -0.0297 1.1874
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0807 -1.2693 0.1547 -0.2011
2 Li :px 0.9457 0.8655 -0.0541 0.0566
3 Li :dxz -0.0528 0.1199 0.9929 -0.3028
4 H :px 0.0076 -0.0106 -0.0037 1.0584
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0807 -1.2693 0.1547 -0.2011
2 Li :py 0.9457 0.8655 -0.0541 0.0566
3 Li :dyz -0.0528 0.1199 0.9929 -0.3028
4 H :py 0.0076 -0.0106 -0.0037 1.0584
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:48 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4497
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -8.0063598261048696
Iter. 1: Coupled cluster CC2 energy : -8.0063578309398657
Iter. 2: Coupled cluster CC2 energy : -8.0064821846083252
Iter. 3: Coupled cluster CC2 energy : -8.0064971261966082
Iter. 4: Coupled cluster CC2 energy : -8.0064943132496129
Iter. 5: Coupled cluster CC2 energy : -8.0064945112967596
Iter. 6: Coupled cluster CC2 energy : -8.0064945195731276
CC2 energy converged to within 0.10D-07 is -8.006494519573
Final 2-norm of the CC vector function: 8.09905335D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9835996882
Total MP2 energy: -8.0063598261
Total CC2 energy: -8.0064945196
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1384156732 3.7664820653
2 0.2484908410 6.7617797480
3 0.2822395074 7.6801276761
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.868078846331411
@@ 1 2 -7.758003678542142
@@ 1 3 -7.724255012134754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9502 %
Double Excitation Contribution : 4.0498 %
||T1||/||T2|| : 4.8675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.941198 |
| 1 1 | 3 1 | 3 | | 0.235178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100166 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125922 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079017 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.064249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2768 %
Double Excitation Contribution : 2.7232 %
||T1||/||T2|| : 5.9767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.967737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.052418 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118585 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.039486 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050355 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.056022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6458 %
Double Excitation Contribution : 4.3542 %
||T1||/||T2|| : 4.6868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.250913 |
| 1 1 | 3 1 | 3 | | 0.933294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111187 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.120817 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.083227 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195597
Printed all double excitations greater than 0.041733
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1179715672 3.2101696404
2 0.2144880987 5.8365180617
3 0.2826009164 7.6899621141
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.888522952394034
@@ 1 2 -7.792006420891335
@@ 1 3 -7.723893603179817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4953 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5047 %
||T1||/||T2|| : 14.0412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.898197 |
| 1 1 | 2 1 | 2 | | -0.338375 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041918 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037478 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.033182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3914 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6086 %
||T1||/||T2|| : 12.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.314071 |
| 1 1 | 2 1 | 2 | | 0.895225 |
| 1 1 | 3 1 | 3 | | 0.247842 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.057987 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.019676 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022324 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.032892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9934 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0066 %
||T1||/||T2|| : 9.9169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.260248 |
| 1 1 | 3 1 | 3 | | 0.944023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037867 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.041192 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.057357 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.042500 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.034775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020066
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1755113841 4.7759077070
2 0.2807945088 7.6408072623
3 0.4471517605 12.1676183563
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.830983135435590
@@ 2 2 -7.725700010800634
@@ 2 3 -7.559342759029585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2638 %
Double Excitation Contribution : 4.7362 %
||T1||/||T2|| : 4.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.913816 |
| 2 1 | 2 1 | 2 | | -0.338466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102918 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.126325 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087368 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068041 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.049059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7935 %
Double Excitation Contribution : 4.2065 %
||T1||/||T2|| : 4.7721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.341815 |
| 2 1 | 2 1 | 2 | | 0.915594 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066675 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.090429 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.099589 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.097772 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195748
Printed all double excitations greater than 0.041020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6343 %
Double Excitation Contribution : 3.3657 %
||T1||/||T2|| : 5.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.980686 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053712 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.046363 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.064592 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.086066 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.082446 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.196606
Printed all double excitations greater than 0.036692
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1586608631 4.3173817059
2 0.2711948835 7.3795881718
3 0.4013460500 10.9211815668
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.847833656435155
@@ 2 2 -7.735299636033032
@@ 2 3 -7.605148469604897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3936 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6064 %
||T1||/||T2|| : 12.8027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.874425 |
| 2 1 | 2 1 | 2 | | -0.440117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032491 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047220 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030695 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1465 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8535 %
||T1||/||T2|| : 10.7777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.463153 |
| 2 1 | 2 1 | 2 | | 0.862314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027278 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038648 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022204 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019573 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.034660 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.045623 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.031230 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3563 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6437 %
||T1||/||T2|| : 12.4238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.240348 |
| 2 1 | 3 1 | 3 | | -0.963050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021734 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019313 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.036473 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.041095 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031234 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016046
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1755113841 4.7759077070
2 0.2807945088 7.6408072623
3 0.4471517605 12.1676183563
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.830983135435591
@@ 3 2 -7.725700010800634
@@ 3 3 -7.559342759029587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2638 %
Double Excitation Contribution : 4.7362 %
||T1||/||T2|| : 4.4848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.913816 |
| 3 1 | 2 1 | 2 | | -0.338466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.102918 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.126325 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.087368 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.068041 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.049059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195206
Printed all double excitations greater than 0.043526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7935 %
Double Excitation Contribution : 4.2065 %
||T1||/||T2|| : 4.7721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.341815 |
| 3 1 | 2 1 | 2 | | 0.915594 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.066675 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.090429 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.099589 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.097772 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195748
Printed all double excitations greater than 0.041020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6343 %
Double Excitation Contribution : 3.3657 %
||T1||/||T2|| : 5.3583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.980686 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053712 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.046363 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.064592 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.086066 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.082446 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.077457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.196606
Printed all double excitations greater than 0.036692
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1586608631 4.3173817059
2 0.2711948835 7.3795881718
3 0.4013460500 10.9211815668
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.847833656435155
@@ 3 2 -7.735299636033033
@@ 3 3 -7.605148469604897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3936 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6064 %
||T1||/||T2|| : 12.8027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.874425 |
| 3 1 | 2 1 | 2 | | -0.440117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.032491 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047220 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030695 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.030930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1465 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8535 %
||T1||/||T2|| : 10.7777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.463153 |
| 3 1 | 2 1 | 2 | | 0.862314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027278 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038648 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.022204 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.019573 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.034660 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.045623 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.031230 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.029134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3563 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6437 %
||T1||/||T2|| : 12.4238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.240348 |
| 3 1 | 3 1 | 3 | | -0.963050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021734 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019313 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.036473 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.041095 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031234 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016046
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4342307697 11.8160203097
2 0.6881000673 18.7241553071
3 0.8233508107 22.4045152490
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.572263749886595
@@ 4 2 -7.318394452240092
@@ 4 3 -7.183143708891325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0544 %
Double Excitation Contribution : 4.9456 %
||T1||/||T2|| : 4.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.974959 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.055944 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044974 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.044974 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.052084 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.094247 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.106663 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.104119 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.974959
Printed all double excitations greater than 0.044477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2676 %
Double Excitation Contribution : 99.7324 %
||T1||/||T2|| : 0.0518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.051728 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.051728
Printed all double excitations greater than 0.199732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707087 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4334730004 11.7954003589
2 0.6873476077 18.7036798391
3 0.8233508709 22.4045168885
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.573021519159080
@@ 4 2 -7.319146911868204
@@ 4 3 -7.183143648644328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3317 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6683 %
||T1||/||T2|| : 12.1916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.996653 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.037799 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.048169 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.039478 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0001 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9999 %
||T1||/||T2|| : 0.0009
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 2 1 1 | 1 2 | (-) 5 | 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
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0064945195731276
Iter. 1: Coupled cluster CCSD energy : -8.0121703914497822
Iter. 2: Coupled cluster CCSD energy : -8.0145401084118362
Iter. 3: Coupled cluster CCSD energy : -8.0146907510141379
Iter. 4: Coupled cluster CCSD energy : -8.0147743464877390
Iter. 5: Coupled cluster CCSD energy : -8.0147644615234910
Iter. 6: Coupled cluster CCSD energy : -8.0147638670404469
Iter. 7: Coupled cluster CCSD energy : -8.0147665436384390
Iter. 8: Coupled cluster CCSD energy : -8.0147671619809611
Iter. 9: Coupled cluster CCSD energy : -8.0147671072305773
Iter. 10: Coupled cluster CCSD energy : -8.0147670892531373
Iter. 11: Coupled cluster CCSD energy : -8.0147670945342355
CCSD energy converged to within 0.10D-07 is -8.014767094534
Final 2-norm of the CC vector function: 4.28999746D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9835996882
Total RSTAR energy: -8.0064945196
Total CCSD energy: -8.0147670945
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1288985274 3.5075073531
2 0.2391230267 6.5068685540
3 0.2751207162 7.4864155116
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.885868567136604
@@ 1 2 -7.775644067797730
@@ 1 3 -7.739646378372288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5209 %
Double Excitation Contribution : 9.4791 %
||T1||/||T2|| : 3.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910314 |
| 1 1 | 3 1 | 3 | | 0.234413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190285
Printed all double excitations greater than 0.061576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7610 %
Double Excitation Contribution : 7.2390 %
||T1||/||T2|| : 3.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.939437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094865 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.173021 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105300 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192625
Printed all double excitations greater than 0.053811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1615 %
Double Excitation Contribution : 8.8385 %
||T1||/||T2|| : 3.2116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.259539 |
| 1 1 | 3 1 | 3 | | 0.905034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.128151 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.166544 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.138486 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059459
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1149730927 3.1285770002
2 0.2116149637 5.7583360811
3 0.2747863273 7.4773163267
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.899794001801497
@@ 1 2 -7.803152130860204
@@ 1 3 -7.739980767275735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7185 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2815 %
||T1||/||T2|| : 8.7770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906053 |
| 1 1 | 2 1 | 2 | | -0.307619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5198 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4802 %
||T1||/||T2|| : 8.1584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.255921 |
| 1 1 | 2 1 | 2 | | 0.909954 |
| 1 1 | 3 1 | 3 | | 0.245052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082079 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027520 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024334 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043726 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6423 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3577 %
||T1||/||T2|| : 6.4354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.269778 |
| 1 1 | 3 1 | 3 | | 0.933041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040394 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.061407 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.084747 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.070555 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197628
Printed all double excitations greater than 0.030710
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1660026079 4.5171607431
2 0.2717594477 7.3949507438
3 0.4367356057 11.8841803637
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.848764486646388
@@ 2 2 -7.743007646844188
@@ 2 3 -7.578031488876842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0184 %
Double Excitation Contribution : 9.9816 %
||T1||/||T2|| : 3.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879980 |
| 2 1 | 2 1 | 2 | | -0.349367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6449 %
Double Excitation Contribution : 9.3551 %
||T1||/||T2|| : 3.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.361759 |
| 2 1 | 2 1 | 2 | | 0.878879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9748 %
Double Excitation Contribution : 9.0252 %
||T1||/||T2|| : 3.1749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.949706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190761
Printed all double excitations greater than 0.060084
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1525877874 4.1521249099
2 0.2641197883 7.1870650379
3 0.3947353334 10.7412948178
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.862179307088758
@@ 2 2 -7.750647306196231
@@ 2 3 -7.620031761156594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1342 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
||T1||/||T2|| : 7.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.871078 |
| 2 1 | 2 1 | 2 | | -0.437431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8332 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
||T1||/||T2|| : 6.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.456623 |
| 2 1 | 2 1 | 2 | | 0.861035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0541 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9459 %
||T1||/||T2|| : 7.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.210512 |
| 2 1 | 3 1 | 3 | | -0.964205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027899
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1660026079 4.5171607431
2 0.2717594477 7.3949507438
3 0.4367356057 11.8841803637
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.848764486646388
@@ 3 2 -7.743007646844190
@@ 3 3 -7.578031488876842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0184 %
Double Excitation Contribution : 9.9816 %
||T1||/||T2|| : 3.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879980 |
| 3 1 | 2 1 | 2 | | -0.349367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6449 %
Double Excitation Contribution : 9.3551 %
||T1||/||T2|| : 3.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.361759 |
| 3 1 | 2 1 | 2 | | 0.878879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9748 %
Double Excitation Contribution : 9.0252 %
||T1||/||T2|| : 3.1749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.949706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190761
Printed all double excitations greater than 0.060084
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1525877874 4.1521249099
2 0.2641197883 7.1870650379
3 0.3947353334 10.7412948178
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.862179307088757
@@ 3 2 -7.750647306196234
@@ 3 3 -7.620031761156595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1342 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
||T1||/||T2|| : 7.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.871078 |
| 3 1 | 2 1 | 2 | | -0.437431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8332 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
||T1||/||T2|| : 6.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.456623 |
| 3 1 | 2 1 | 2 | | 0.861035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0541 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9459 %
||T1||/||T2|| : 7.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.210512 |
| 3 1 | 3 1 | 3 | | -0.964205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027899
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4223297719 11.4921776868
2 0.5839555302 15.8902382941
3 0.6781329269 18.4529356202
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.592437322622835
@@ 4 2 -7.430811564322990
@@ 4 3 -7.336634167602018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1146 %
Double Excitation Contribution : 10.8854 %
||T1||/||T2|| : 2.8612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.188801
Printed all double excitations greater than 0.065986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6736 %
Double Excitation Contribution : 99.3264 %
||T1||/||T2|| : 0.0823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.082072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.605137 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.422959 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263625 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.422959 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.263625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.082072
Printed all double excitations greater than 0.199325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.630008 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304953 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630012 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4229670054 11.5095176928
2 0.5697154435 15.5027458226
3 0.6830593310 18.5869898939
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.591800089108779
@@ 4 2 -7.445051651063693
@@ 4 3 -7.331707763540487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7136 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
||T1||/||T2|| : 6.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.988502 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197700
Printed all double excitations greater than 0.030241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.602478 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.428853 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280853 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.428847 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.215944 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.280864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
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 : 18.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1540 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8460 %
||T1||/||T2|| : 0.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.039243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628204 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302085 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628281 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.007849
Printed all double excitations greater than 0.199846
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0147670945342355
Iter. 1: Coupled cluster CC3 energy : -8.0147671002415439
CC3 energy converged to within 0.10D-07 is -8.014767100242
Final 2-norm of the CC vector function: 1.33208125D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9835996882
Total RSTAR energy: -8.0147670945
Total CC3 energy: -8.0147671002
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.275121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1288985422 3.5075077553
2 0.2391230313 6.5068686781
3 0.2751207233 7.4864157053
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.885868558065730
@@ 1 2 -7.775644068941981
@@ 1 3 -7.739646376961055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5209 %
Double Excitation Contribution : 9.4791 %
||T1||/||T2|| : 3.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910313 |
| 1 1 | 3 1 | 3 | | 0.234413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190285
Printed all double excitations greater than 0.061576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7610 %
Double Excitation Contribution : 7.2390 %
||T1||/||T2|| : 3.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.939437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094865 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.173021 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105300 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192625
Printed all double excitations greater than 0.053811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1615 %
Double Excitation Contribution : 8.8385 %
||T1||/||T2|| : 3.2116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.259539 |
| 1 1 | 3 1 | 3 | | 0.905034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.128151 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.166544 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.138486 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059459
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= 0.275121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128899 3.507508
2 0.239123 6.506869
3 0.275121 7.486416
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 -7.739646376961056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5209 %
Double Excitation Contribution : 9.4791 %
||T1||/||T2|| : 3.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910313 |
| 1 1 | 3 1 | 3 | | 0.234413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190285
Printed all double excitations greater than 0.061576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7610 %
Double Excitation Contribution : 7.2390 %
||T1||/||T2|| : 3.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.939437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094865 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.173021 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105300 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192625
Printed all double excitations greater than 0.053811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1615 %
Double Excitation Contribution : 8.8385 %
||T1||/||T2|| : 3.2116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.259539 |
| 1 1 | 3 1 | 3 | | 0.905034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.128151 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.166544 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.138486 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.131371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059459
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= 0.239123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128899 3.507508
2 0.239123 6.506869
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.775644068941981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5209 %
Double Excitation Contribution : 9.4791 %
||T1||/||T2|| : 3.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910313 |
| 1 1 | 3 1 | 3 | | 0.234413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190285
Printed all double excitations greater than 0.061576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7610 %
Double Excitation Contribution : 7.2390 %
||T1||/||T2|| : 3.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.939437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.094865 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.173021 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.105300 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.117827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192625
Printed all double excitations greater than 0.053811
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128899 3.507508
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.885868558065730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5209 %
Double Excitation Contribution : 9.4791 %
||T1||/||T2|| : 3.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.910313 |
| 1 1 | 3 1 | 3 | | 0.234413 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.124236 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.185272 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.141637 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.126407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190285
Printed all double excitations greater than 0.061576
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.274786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1149730952 3.1285770678
2 0.2116149760 5.7583364157
3 0.2747863370 7.4773165922
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.899794005022046
@@ 1 2 -7.803152124272522
@@ 1 3 -7.739980763225779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7185 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2815 %
||T1||/||T2|| : 8.7770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906053 |
| 1 1 | 2 1 | 2 | | -0.307619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5198 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4802 %
||T1||/||T2|| : 8.1584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.255921 |
| 1 1 | 2 1 | 2 | | 0.909954 |
| 1 1 | 3 1 | 3 | | 0.245052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082079 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027520 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024334 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043726 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6423 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3577 %
||T1||/||T2|| : 6.4354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.269778 |
| 1 1 | 3 1 | 3 | | 0.933041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040394 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.061407 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.084747 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.070555 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197628
Printed all double excitations greater than 0.030710
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= 0.274786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114973 3.128577
2 0.211615 5.758336
3 0.274786 7.477317
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 -7.739980763225779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7185 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2815 %
||T1||/||T2|| : 8.7770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906053 |
| 1 1 | 2 1 | 2 | | -0.307619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5198 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4802 %
||T1||/||T2|| : 8.1584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.255921 |
| 1 1 | 2 1 | 2 | | 0.909954 |
| 1 1 | 3 1 | 3 | | 0.245052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082079 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027520 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024334 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043726 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6423 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3577 %
||T1||/||T2|| : 6.4354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.269778 |
| 1 1 | 3 1 | 3 | | 0.933041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040394 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.061407 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.084747 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.070555 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.067112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197628
Printed all double excitations greater than 0.030710
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= 0.211615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114973 3.128577
2 0.211615 5.758336
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.803152124272522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7185 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2815 %
||T1||/||T2|| : 8.7770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906053 |
| 1 1 | 2 1 | 2 | | -0.307619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5198 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4802 %
||T1||/||T2|| : 8.1584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.255921 |
| 1 1 | 2 1 | 2 | | 0.909954 |
| 1 1 | 3 1 | 3 | | 0.245052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.082079 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.027520 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.024334 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.043726 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024333
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114973 3.128577
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.899794005022046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7185 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2815 %
||T1||/||T2|| : 8.7770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.906053 |
| 1 1 | 2 1 | 2 | | -0.307619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061744 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.058548 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.061057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022640
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.436736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1660026149 4.5171609352
2 0.2717594548 7.3949509379
3 0.4367356126 11.8841805521
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.848764485294431
@@ 2 2 -7.743007645419277
@@ 2 3 -7.578031487662816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0184 %
Double Excitation Contribution : 9.9816 %
||T1||/||T2|| : 3.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879980 |
| 2 1 | 2 1 | 2 | | -0.349367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6449 %
Double Excitation Contribution : 9.3551 %
||T1||/||T2|| : 3.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.361759 |
| 2 1 | 2 1 | 2 | | 0.878879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9748 %
Double Excitation Contribution : 9.0252 %
||T1||/||T2|| : 3.1749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.949706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190761
Printed all double excitations greater than 0.060084
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= 0.436736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166003 4.517161
2 0.271759 7.394951
3 0.436736 11.884181
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 -7.578031487662816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0184 %
Double Excitation Contribution : 9.9816 %
||T1||/||T2|| : 3.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879980 |
| 2 1 | 2 1 | 2 | | -0.349367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6449 %
Double Excitation Contribution : 9.3551 %
||T1||/||T2|| : 3.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.361759 |
| 2 1 | 2 1 | 2 | | 0.878879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9748 %
Double Excitation Contribution : 9.0252 %
||T1||/||T2|| : 3.1749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.949706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190761
Printed all double excitations greater than 0.060084
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= 0.271759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166003 4.517161
2 0.271759 7.394951
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.743007645419277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0184 %
Double Excitation Contribution : 9.9816 %
||T1||/||T2|| : 3.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879980 |
| 2 1 | 2 1 | 2 | | -0.349367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6449 %
Double Excitation Contribution : 9.3551 %
||T1||/||T2|| : 3.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.361759 |
| 2 1 | 2 1 | 2 | | 0.878879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061172
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166003 4.517161
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.848764485294431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0184 %
Double Excitation Contribution : 9.9816 %
||T1||/||T2|| : 3.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.879980 |
| 2 1 | 2 1 | 2 | | -0.349367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.394735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1525877962 4.1521251476
2 0.2641197975 7.1870652878
3 0.3947353433 10.7412950891
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.862179304061484
@@ 2 2 -7.750647302720362
@@ 2 3 -7.620031756892041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1342 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
||T1||/||T2|| : 7.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.871078 |
| 2 1 | 2 1 | 2 | | -0.437431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8332 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
||T1||/||T2|| : 6.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.456623 |
| 2 1 | 2 1 | 2 | | 0.861035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0541 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9459 %
||T1||/||T2|| : 7.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.210512 |
| 2 1 | 3 1 | 3 | | -0.964205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027899
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= 0.394735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152588 4.152125
2 0.264120 7.187065
3 0.394735 10.741295
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 -7.620031756892040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1342 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
||T1||/||T2|| : 7.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.871078 |
| 2 1 | 2 1 | 2 | | -0.437431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8332 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
||T1||/||T2|| : 6.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.456623 |
| 2 1 | 2 1 | 2 | | 0.861035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0541 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9459 %
||T1||/||T2|| : 7.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | -0.210512 |
| 2 1 | 3 1 | 3 | | -0.964205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027899
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= 0.264120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152588 4.152125
2 0.264120 7.187065
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.750647302720362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1342 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
||T1||/||T2|| : 7.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.871078 |
| 2 1 | 2 1 | 2 | | -0.437431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8332 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
||T1||/||T2|| : 6.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.456623 |
| 2 1 | 2 1 | 2 | | 0.861035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029440
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152588 4.152125
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.862179304061483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1342 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
||T1||/||T2|| : 7.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.871078 |
| 2 1 | 2 1 | 2 | | -0.437431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027319
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.436736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1660026149 4.5171609352
2 0.2717594548 7.3949509379
3 0.4367356126 11.8841805521
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.848764485294431
@@ 3 2 -7.743007645419278
@@ 3 3 -7.578031487662816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0184 %
Double Excitation Contribution : 9.9816 %
||T1||/||T2|| : 3.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879980 |
| 3 1 | 2 1 | 2 | | -0.349367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6449 %
Double Excitation Contribution : 9.3551 %
||T1||/||T2|| : 3.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.361759 |
| 3 1 | 2 1 | 2 | | 0.878879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9748 %
Double Excitation Contribution : 9.0252 %
||T1||/||T2|| : 3.1749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.949706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190761
Printed all double excitations greater than 0.060084
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= 0.436736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166003 4.517161
2 0.271759 7.394951
3 0.436736 11.884181
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 -7.578031487662816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0184 %
Double Excitation Contribution : 9.9816 %
||T1||/||T2|| : 3.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879980 |
| 3 1 | 2 1 | 2 | | -0.349367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6449 %
Double Excitation Contribution : 9.3551 %
||T1||/||T2|| : 3.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.361759 |
| 3 1 | 2 1 | 2 | | 0.878879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9748 %
Double Excitation Contribution : 9.0252 %
||T1||/||T2|| : 3.1749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.949706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.115372 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.163650 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.154967 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | 0.146143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190761
Printed all double excitations greater than 0.060084
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= 0.271759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166003 4.517161
2 0.271759 7.394951
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.743007645419278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0184 %
Double Excitation Contribution : 9.9816 %
||T1||/||T2|| : 3.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879980 |
| 3 1 | 2 1 | 2 | | -0.349367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6449 %
Double Excitation Contribution : 9.3551 %
||T1||/||T2|| : 3.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.361759 |
| 3 1 | 2 1 | 2 | | 0.878879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076698 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.127324 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.152511 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.151614 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.129212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.190415
Printed all double excitations greater than 0.061172
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166003 4.517161
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.848764485294431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0184 %
Double Excitation Contribution : 9.9816 %
||T1||/||T2|| : 3.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.879980 |
| 3 1 | 2 1 | 2 | | -0.349367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.126729 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.169892 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.134813 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.129453 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.066685 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.073646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.189756
Printed all double excitations greater than 0.063187
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.394735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1525877962 4.1521251476
2 0.2641197975 7.1870652878
3 0.3947353433 10.7412950891
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.862179304061483
@@ 3 2 -7.750647302720363
@@ 3 3 -7.620031756892041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1342 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
||T1||/||T2|| : 7.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.871078 |
| 3 1 | 2 1 | 2 | | -0.437431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8332 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
||T1||/||T2|| : 6.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.456623 |
| 3 1 | 2 1 | 2 | | 0.861035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0541 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9459 %
||T1||/||T2|| : 7.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.210512 |
| 3 1 | 3 1 | 3 | | -0.964205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027899
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= 0.394735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152588 4.152125
2 0.264120 7.187065
3 0.394735 10.741295
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 -7.620031756892040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1342 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
||T1||/||T2|| : 7.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.871078 |
| 3 1 | 2 1 | 2 | | -0.437431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8332 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
||T1||/||T2|| : 6.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.456623 |
| 3 1 | 2 1 | 2 | | 0.861035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0541 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9459 %
||T1||/||T2|| : 7.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | -0.210512 |
| 3 1 | 3 1 | 3 | | -0.964205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.031180 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029962 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.063641 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.073644 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.057219 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.051037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027899
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= 0.264120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152588 4.152125
2 0.264120 7.187065
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.750647302720363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1342 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
||T1||/||T2|| : 7.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.871078 |
| 3 1 | 2 1 | 2 | | -0.437431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8332 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1668 %
||T1||/||T2|| : 6.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.456623 |
| 3 1 | 2 1 | 2 | | 0.861035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031744 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.046535 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032601 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.035908 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.055652 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.074853 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.059306 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.057188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029440
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152588 4.152125
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.862179304061483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1342 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8658 %
||T1||/||T2|| : 7.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.871078 |
| 3 1 | 2 1 | 2 | | -0.437431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.053530 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074549 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.057211 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.058980 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030336 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198125
Printed all double excitations greater than 0.027319
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.678133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4223297788 11.4921778742
2 0.5839555361 15.8902384545
3 0.6781329326 18.4529357755
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.592437321444640
@@ 4 2 -7.430811564134446
@@ 4 3 -7.336634167602014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1146 %
Double Excitation Contribution : 10.8854 %
||T1||/||T2|| : 2.8612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.944005
Printed all double excitations greater than 0.065986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6736 %
Double Excitation Contribution : 99.3264 %
||T1||/||T2|| : 0.0823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.082072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.605137 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.422959 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263625 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.422959 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.263625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.082072
Printed all double excitations greater than 0.199325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.630008 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304953 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630012 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
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= 0.678133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422330 11.492178
2 0.583956 15.890238
3 0.678133 18.452936
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.336634167602014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1146 %
Double Excitation Contribution : 10.8854 %
||T1||/||T2|| : 2.8612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.944005
Printed all double excitations greater than 0.065986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6736 %
Double Excitation Contribution : 99.3264 %
||T1||/||T2|| : 0.0823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.082072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.605137 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.422959 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263625 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.422959 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.263625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.016414
Printed all double excitations greater than 0.199325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.630008 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304953 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.630012 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
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= 0.583956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422330 11.492178
2 0.583956 15.890238
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.430811564134446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1146 %
Double Excitation Contribution : 10.8854 %
||T1||/||T2|| : 2.8612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.944005
Printed all double excitations greater than 0.065986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6736 %
Double Excitation Contribution : 99.3264 %
||T1||/||T2|| : 0.0823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.082072 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.605137 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.422959 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.263625 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.422959 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.263625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.016414
Printed all double excitations greater than 0.199325
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422330 11.492178
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.592437321444640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1146 %
Double Excitation Contribution : 10.8854 %
||T1||/||T2|| : 2.8612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.125369 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.164767 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.143899 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.132677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.944005
Printed all double excitations greater than 0.065986
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.683059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4229670151 11.5095179566
2 0.5697154492 15.5027459779
3 0.6830593367 18.5869900493
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.591800085121000
@@ 4 2 -7.445051651063691
@@ 4 3 -7.331707763534797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7136 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
||T1||/||T2|| : 6.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.988502 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.988502
Printed all double excitations greater than 0.030241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.602478 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.428853 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280853 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.428847 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.215944 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.280864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
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 : 18.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1540 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8460 %
||T1||/||T2|| : 0.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.039243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628204 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302085 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628281 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.039243
Printed all double excitations greater than 0.199846
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= 0.683059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422967 11.509518
2 0.569715 15.502746
3 0.683059 18.586990
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.331707763534797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7136 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
||T1||/||T2|| : 6.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.988502 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.988502
Printed all double excitations greater than 0.030241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.602478 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.428853 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280853 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.428847 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.215944 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.280864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
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 : 18.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1540 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8460 %
||T1||/||T2|| : 0.0393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.039243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.628204 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.302085 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.628281 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.007849
Printed all double excitations greater than 0.199846
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= 0.569715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422967 11.509518
2 0.569715 15.502746
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.445051651063691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7136 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
||T1||/||T2|| : 6.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.988502 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.988502
Printed all double excitations greater than 0.030241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.602478 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.428853 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280853 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.428847 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.215944 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.280864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
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= 0.422967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422967 11.509518
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.591800085120999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7136 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
||T1||/||T2|| : 6.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.988502 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.066625 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.086877 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.074821 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.069542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.988502
Printed all double excitations greater than 0.030241
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9835996882
Total MP2 energy: -8.0063598261
Total CC2 energy: -8.0064945196
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1384157 | 3.76648 | 30378.729 | 95.95 |
| ^1A1 | 2 | 0.2484908 | 6.76178 | 54537.435 | 97.28 |
| ^1A1 | 3 | 0.2822395 | 7.68013 | 61944.411 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1179716 | 3.21017 | 25891.766 | 99.50 |
| ^3A1 | 2 | 0.2144881 | 5.83652 | 47074.696 | 99.39 |
| ^3A1 | 3 | 0.2826009 | 7.68996 | 62023.731 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1755114 | 4.77591 | 38520.296 | 95.26 |
| ^1B1 | 2 | 0.2807945 | 7.64081 | 61627.271 | 95.79 |
| ^1B1 | 3 | 0.4471518 | 12.16762 | 98138.467 | 96.63 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1586609 | 4.31738 | 34822.034 | 99.39 |
| ^3B1 | 2 | 0.2711949 | 7.37959 | 59520.397 | 99.15 |
| ^3B1 | 3 | 0.4013460 | 10.92118 | 88085.276 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1755114 | 4.77591 | 38520.296 | 95.26 |
| ^1B2 | 2 | 0.2807945 | 7.64081 | 61627.271 | 95.79 |
| ^1B2 | 3 | 0.4471518 | 12.16762 | 98138.467 | 96.63 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1586609 | 4.31738 | 34822.034 | 99.39 |
| ^3B2 | 2 | 0.2711949 | 7.37959 | 59520.397 | 99.15 |
| ^3B2 | 3 | 0.4013460 | 10.92118 | 88085.276 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4342308 | 11.81602 | 95302.637 | 95.05 |
| ^1A2 | 2 | 0.6881001 | 18.72416 | 151020.507 | 0.27 |
| ^1A2 | 3 | 0.8233508 | 22.40452 | 180704.614 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4334730 | 11.79540 | 95136.326 | 99.33 |
| ^3A2 | 2 | 0.6873476 | 18.70368 | 150855.361 | 0.00 |
| ^3A2 | 3 | 0.8233509 | 22.40452 | 180704.627 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8680788463
2 ^1A1 -7.7580036785
3 ^1A1 -7.7242550121
1 ^3A1 -7.8885229524
2 ^3A1 -7.7920064209
3 ^3A1 -7.7238936032
1 ^1B1 -7.8309831354
2 ^1B1 -7.7257000108
3 ^1B1 -7.5593427590
1 ^3B1 -7.8478336564
2 ^3B1 -7.7352996360
3 ^3B1 -7.6051484696
1 ^1B2 -7.8309831354
2 ^1B2 -7.7257000108
3 ^1B2 -7.5593427590
1 ^3B2 -7.8478336564
2 ^3B2 -7.7352996360
3 ^3B2 -7.6051484696
1 ^1A2 -7.5722637499
2 ^1A2 -7.3183944522
3 ^1A2 -7.1831437089
1 ^3A2 -7.5730215192
2 ^3A2 -7.3191469119
3 ^3A2 -7.1831436486
Total SCF energy: -7.9835996882
Total RSTAR energy: -8.0064945196
Total CCSD energy: -8.0147670945
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1288985 | 3.50751 | 28289.957 | 90.52 |
| ^1A1 | 2 | 0.2391230 | 6.50687 | 52481.438 | 92.76 |
| ^1A1 | 3 | 0.2751207 | 7.48642 | 60382.017 | 91.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1149731 | 3.12858 | 25233.677 | 98.72 |
| ^3A1 | 2 | 0.2116150 | 5.75834 | 46444.116 | 98.52 |
| ^3A1 | 3 | 0.2747863 | 7.47732 | 60308.627 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1660026 | 4.51716 | 36433.361 | 90.02 |
| ^1B1 | 2 | 0.2717594 | 7.39495 | 59644.304 | 90.64 |
| ^1B1 | 3 | 0.4367356 | 11.88418 | 95852.385 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1525878 | 4.15212 | 33489.148 | 98.13 |
| ^3B1 | 2 | 0.2641198 | 7.18707 | 57967.593 | 97.83 |
| ^3B1 | 3 | 0.3947353 | 10.74129 | 86634.391 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1660026 | 4.51716 | 36433.361 | 90.02 |
| ^1B2 | 2 | 0.2717594 | 7.39495 | 59644.304 | 90.64 |
| ^1B2 | 3 | 0.4367356 | 11.88418 | 95852.385 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1525878 | 4.15212 | 33489.148 | 98.13 |
| ^3B2 | 2 | 0.2641198 | 7.18707 | 57967.593 | 97.83 |
| ^3B2 | 3 | 0.3947353 | 10.74129 | 86634.391 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4223298 | 11.49218 | 92690.670 | 89.11 |
| ^1A2 | 2 | 0.5839555 | 15.89024 | 128163.424 | 0.67 |
| ^1A2 | 3 | 0.6781329 | 18.45294 | 148832.973 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4229670 | 11.50952 | 92830.527 | 97.71 |
| ^3A2 | 2 | 0.5697154 | 15.50275 | 125038.086 | 0.00 |
| ^3A2 | 3 | 0.6830593 | 18.58699 | 149914.193 | 0.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8858685671
2 ^1A1 -7.7756440678
3 ^1A1 -7.7396463784
1 ^3A1 -7.8997940018
2 ^3A1 -7.8031521309
3 ^3A1 -7.7399807673
1 ^1B1 -7.8487644866
2 ^1B1 -7.7430076468
3 ^1B1 -7.5780314889
1 ^3B1 -7.8621793071
2 ^3B1 -7.7506473062
3 ^3B1 -7.6200317612
1 ^1B2 -7.8487644866
2 ^1B2 -7.7430076468
3 ^1B2 -7.5780314889
1 ^3B2 -7.8621793071
2 ^3B2 -7.7506473062
3 ^3B2 -7.6200317612
1 ^1A2 -7.5924373226
2 ^1A2 -7.4308115643
3 ^1A2 -7.3366341676
1 ^3A2 -7.5918000891
2 ^3A2 -7.4450516511
3 ^3A2 -7.3317077635
Total SCF energy: -7.9835996882
Total RSTAR energy: -8.0147670945
Total CC3 energy: -8.0147671002
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1288985 | 3.50751 | 28289.960 | 90.52 |
| ^1A1 | 2 | 0.2391230 | 6.50687 | 52481.439 | 92.76 |
| ^1A1 | 3 | 0.2751207 | 7.48642 | 60382.019 | 91.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1149731 | 3.12858 | 25233.677 | 98.72 |
| ^3A1 | 2 | 0.2116150 | 5.75834 | 46444.118 | 98.52 |
| ^3A1 | 3 | 0.2747863 | 7.47732 | 60308.629 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1660026 | 4.51716 | 36433.362 | 90.02 |
| ^1B1 | 2 | 0.2717595 | 7.39495 | 59644.306 | 90.64 |
| ^1B1 | 3 | 0.4367356 | 11.88418 | 95852.387 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1525878 | 4.15213 | 33489.150 | 98.13 |
| ^3B1 | 2 | 0.2641198 | 7.18707 | 57967.595 | 97.83 |
| ^3B1 | 3 | 0.3947353 | 10.74130 | 86634.393 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1660026 | 4.51716 | 36433.362 | 90.02 |
| ^1B2 | 2 | 0.2717595 | 7.39495 | 59644.306 | 90.64 |
| ^1B2 | 3 | 0.4367356 | 11.88418 | 95852.387 | 90.97 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1525878 | 4.15213 | 33489.150 | 98.13 |
| ^3B2 | 2 | 0.2641198 | 7.18707 | 57967.595 | 97.83 |
| ^3B2 | 3 | 0.3947353 | 10.74130 | 86634.393 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4223298 | 11.49218 | 92690.672 | 89.11 |
| ^1A2 | 2 | 0.5839555 | 15.89024 | 128163.425 | 0.67 |
| ^1A2 | 3 | 0.6781329 | 18.45294 | 148832.974 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4229670 | 11.50952 | 92830.529 | 97.71 |
| ^3A2 | 2 | 0.5697154 | 15.50275 | 125038.087 | 0.00 |
| ^3A2 | 3 | 0.6830593 | 18.58699 | 149914.195 | 0.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8858685581
2 ^1A1 -7.7756440689
3 ^1A1 -7.7396463770
1 ^3A1 -7.8997940050
2 ^3A1 -7.8031521243
3 ^3A1 -7.7399807632
1 ^1B1 -7.8487644853
2 ^1B1 -7.7430076454
3 ^1B1 -7.5780314877
1 ^3B1 -7.8621793041
2 ^3B1 -7.7506473027
3 ^3B1 -7.6200317569
1 ^1B2 -7.8487644853
2 ^1B2 -7.7430076454
3 ^1B2 -7.5780314877
1 ^3B2 -7.8621793041
2 ^3B2 -7.7506473027
3 ^3B2 -7.6200317569
1 ^1A2 -7.5924373214
2 ^1A2 -7.4308115641
3 ^1A2 -7.3366341676
1 ^3A2 -7.5918000851
2 ^3A2 -7.4450516511
3 ^3A2 -7.3317077635
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 114.587 16.607
Date and time (Linux) : Wed Oct 9 17:22:05 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 55 seconds
Total wall time used in DALTON: 16.66 seconds
Date and time (Linux) : Wed Oct 9 17:22:05 2019
Host name : nazare086.cluster
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