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BSE-PES/Data/diatomics/LIH/DZ/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 17:20:38 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 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 17:20:38 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.94048132814 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 : 0.018 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 17:20:38 2019
Host name : nazare063.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 17:20:38 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster MP2 energy : -8.0076496014576684
Iter. 1: Coupled cluster CC2 energy : -8.0076474871414565
Iter. 2: Coupled cluster CC2 energy : -8.0077813655986301
Iter. 3: Coupled cluster CC2 energy : -8.0077954221756773
Iter. 4: Coupled cluster CC2 energy : -8.0077922477747094
Iter. 5: Coupled cluster CC2 energy : -8.0077925539714201
Iter. 6: Coupled cluster CC2 energy : -8.0077925900795055
Iter. 7: Coupled cluster CC2 energy : -8.0077925848313587
CC2 energy converged to within 0.10D-07 is -8.007792584831
Final 2-norm of the CC vector function: 1.43612081D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9835996882
Total MP2 energy: -8.0076496015
Total CC2 energy: -8.0077925848
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 264
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1379459874 3.7537012631
2 0.2483001895 6.7565918557
3 0.2819007630 7.6709099710
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.869846597442170
@@ 1 2 -7.759492395336625
@@ 1 3 -7.725891821833152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9490 %
Double Excitation Contribution : 4.0510 %
||T1||/||T2|| : 4.8667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.940873 |
| 1 1 | 3 2 | 12 | | 0.236125 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.099800 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.125769 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.079030 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.064204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.195907
Printed all double excitations greater than 0.040254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2761 %
Double Excitation Contribution : 2.7239 %
||T1||/||T2|| : 5.9759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.967985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.052054 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118573 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.039292 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.050417 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.056050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197257
Printed all double excitations greater than 0.033009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6437 %
Double Excitation Contribution : 4.3563 %
||T1||/||T2|| : 4.6857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.251647 |
| 1 1 | 3 2 | 12 | | 0.933457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.110890 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.120724 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.083237 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041743
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1176628013 3.2017676924
2 0.2143342638 5.8323320014
3 0.2822681304 7.6809065454
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.890129783568075
@@ 1 2 -7.793458321039088
@@ 1 3 -7.725524454472424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4904 %
Double Excitation Contribution (+/-): 0.0014 % / 0.5082 %
||T1||/||T2|| : 13.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.898402 |
| 1 1 | 2 2 | 11 | | -0.337846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.041936 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037528 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.033178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3911 %
Double Excitation Contribution (+/-): 0.0007 % / 0.6081 %
||T1||/||T2|| : 12.7767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.313053 |
| 1 1 | 2 2 | 11 | | 0.895413 |
| 1 1 | 3 2 | 12 | | 0.247934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.057831 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.019654 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.022318 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9908 %
Double Excitation Contribution (+/-): 0.0014 % / 1.0078 %
||T1||/||T2|| : 9.9041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.260508 |
| 1 1 | 3 2 | 12 | | 0.944013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037849 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.041039 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.057342 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042509 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020092
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1751647120 4.7664742780
2 0.2804152994 7.6304884504
3 0.4469125059 12.1611079065
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.832627872840808
@@ 2 2 -7.727377285430268
@@ 2 3 -7.560880078923215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2645 %
Double Excitation Contribution : 4.7355 %
||T1||/||T2|| : 4.4852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.913258 |
| 2 1 | 2 2 | 6 | | -0.339984 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.102616 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.126146 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.087357 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067983 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.049180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6305 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 2 | 5 | | 0.343313 |
| 2 1 | 2 2 | 6 | | 0.915044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.066888 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.090085 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.099438 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.097650 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195748
Printed all double excitations greater than 0.041019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6359 %
Double Excitation Contribution : 3.3641 %
||T1||/||T2|| : 5.3597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.980721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.053451 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.046157 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.064400 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.085975 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.082490 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036683
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1584042904 4.3104000068
2 0.2709656950 7.3733516349
3 0.4010697808 10.9136639001
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.849388294424426
@@ 2 2 -7.736826889811363
@@ 2 3 -7.606722804040492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3914 %
Double Excitation Contribution (+/-): 0.0011 % / 0.6074 %
||T1||/||T2|| : 12.7795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.874263 |
| 2 1 | 2 2 | 6 | | -0.440647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032387 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047181 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030709 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1445 %
Double Excitation Contribution (+/-): 0.0011 % / 0.8545 %
||T1||/||T2|| : 10.7650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.463504 |
| 2 1 | 2 2 | 6 | | 0.862288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027221 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.038661 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.022207 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019586 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.034589 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.045584 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.031255 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3552 %
Double Excitation Contribution (+/-): 0.0009 % / 0.6439 %
||T1||/||T2|| : 12.4129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.239346 |
| 2 1 | 3 2 | 7 | | -0.963310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021683 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019252 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.036380 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.041058 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031237 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016060
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1751647120 4.7664742780
2 0.2804152994 7.6304884504
3 0.4469125059 12.1611079065
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.832627872840807
@@ 3 2 -7.727377285430269
@@ 3 3 -7.560880078923215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2645 %
Double Excitation Contribution : 4.7355 %
||T1||/||T2|| : 4.4852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.913258 |
| 3 1 | 2 2 | 6 | | -0.339984 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.102616 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.126146 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.087357 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067983 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.049180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6305 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 2 | 5 | | 0.343313 |
| 3 1 | 2 2 | 6 | | 0.915044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.066888 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.090085 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.099438 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.097650 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.195748
Printed all double excitations greater than 0.041019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6359 %
Double Excitation Contribution : 3.3641 %
||T1||/||T2|| : 5.3597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.980721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.053451 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.046157 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.064400 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.085975 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.082490 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036683
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.250
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1584042904 4.3104000068
2 0.2709656950 7.3733516349
3 0.4010697808 10.9136639001
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.849388294424425
@@ 3 2 -7.736826889811364
@@ 3 3 -7.606722804040494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3914 %
Double Excitation Contribution (+/-): 0.0011 % / 0.6074 %
||T1||/||T2|| : 12.7795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.874263 |
| 3 1 | 2 2 | 6 | | -0.440647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032387 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047181 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030709 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199390
Printed all double excitations greater than 0.015602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1445 %
Double Excitation Contribution (+/-): 0.0011 % / 0.8545 %
||T1||/||T2|| : 10.7650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.463504 |
| 3 1 | 2 2 | 6 | | 0.862288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027221 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.038661 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.022207 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019586 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.034589 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.045584 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.031255 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3552 %
Double Excitation Contribution (+/-): 0.0009 % / 0.6439 %
||T1||/||T2|| : 12.4129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.239346 |
| 3 1 | 3 2 | 7 | | -0.963310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021683 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019252 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.036380 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.041058 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031237 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016060
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4340078842 11.8099552872
2 0.6880991424 18.7241301378
3 0.8233507910 22.4045147122
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.573784700628030
@@ 4 2 -7.319693442451745
@@ 4 3 -7.184441793878382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0543 %
Double Excitation Contribution : 4.9457 %
||T1||/||T2|| : 4.3840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.974957 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.055878 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.044921 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.044921 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.052016 |
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.094035 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.106606 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.104124 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2671 %
Double Excitation Contribution : 99.7329 %
||T1||/||T2|| : 0.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.051680 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.010336
Printed all double excitations greater than 0.199733
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 2 2 | 6 5 | 38 | -0.707102 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no.139
Start vector guessed from diagonal
... selected element no.147
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4332550961 11.7894708806
2 0.6873476077 18.7036798391
3 0.8233508722 22.4045169230
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.574537488744160
@@ 4 2 -7.320444977126435
@@ 4 3 -7.184441712632576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3299 %
Double Excitation Contribution (+/-): 0.0008 % / 0.6693 %
||T1||/||T2|| : 12.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.996643 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.037693 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.048150 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.039491 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016372
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 2 2 | 5 5 | (-) 37 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4045 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 2 2 | 5 6 | (-) 45 | 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 : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -8.0077925848313587
Iter. 1: Coupled cluster CCSD energy : -8.0134952329730886
Iter. 2: Coupled cluster CCSD energy : -8.0158590353948806
Iter. 3: Coupled cluster CCSD energy : -8.0160085811626587
Iter. 4: Coupled cluster CCSD energy : -8.0160915649459241
Iter. 5: Coupled cluster CCSD energy : -8.0160819263829985
Iter. 6: Coupled cluster CCSD energy : -8.0160812416877842
Iter. 7: Coupled cluster CCSD energy : -8.0160839230592753
Iter. 8: Coupled cluster CCSD energy : -8.0160845284779771
Iter. 9: Coupled cluster CCSD energy : -8.0160844780471443
Iter. 10: Coupled cluster CCSD energy : -8.0160844617687808
Iter. 11: Coupled cluster CCSD energy : -8.0160844665268520
CCSD energy converged to within 0.10D-07 is -8.016084466527
Final 2-norm of the CC vector function: 4.49629782D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9835996882
Total RSTAR energy: -8.0077925848
Total CCSD energy: -8.0160844665
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 264
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1285117998 3.4969839599
2 0.2390223271 6.5041283786
3 0.2748291416 7.4784813635
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.887572666724934
@@ 1 2 -7.777062139385850
@@ 1 3 -7.741255324950476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5713 %
Double Excitation Contribution : 9.4287 %
||T1||/||T2|| : 3.0993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.910238 |
| 1 1 | 3 2 | 12 | | 0.235534 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123497 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184479 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141435 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.190338
Printed all double excitations greater than 0.061413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7914 %
Double Excitation Contribution : 7.2086 %
||T1||/||T2|| : 3.5878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.939827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.094200 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.172623 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105248 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192657
Printed all double excitations greater than 0.053698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1993 %
Double Excitation Contribution : 8.8007 %
||T1||/||T2|| : 3.2191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.260327 |
| 1 1 | 3 2 | 12 | | 0.905332 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.127530 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.165842 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.138381 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190997
Printed all double excitations greater than 0.059332
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1146083183 3.1186509833
2 0.2115137304 5.7555813837
3 0.2744852678 7.4691240824
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.901476148213817
@@ 1 2 -7.804570736124705
@@ 1 3 -7.741599198714465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7161 %
Double Excitation Contribution (+/-): 0.0020 % / 1.2820 %
||T1||/||T2|| : 8.7685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.906036 |
| 1 1 | 2 2 | 11 | | -0.307474 |
| 1 1 | 3 2 | 12 | | 0.198921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061506 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058573 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5276 %
Double Excitation Contribution (+/-): 0.0008 % / 1.4716 %
||T1||/||T2|| : 8.1801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.255539 |
| 1 1 | 2 2 | 11 | | 0.909980 |
| 1 1 | 3 2 | 12 | | 0.245121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.081662 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.027472 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043687 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198522
Printed all double excitations greater than 0.024269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6508 %
Double Excitation Contribution (+/-): 0.0018 % / 2.3474 %
||T1||/||T2|| : 6.4473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.270410 |
| 1 1 | 3 2 | 12 | | 0.932954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040401 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.060985 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.084406 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.070489 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197637
Printed all double excitations greater than 0.030654
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1657290396 4.5097165721
2 0.2714630350 7.3868849455
3 0.4365394401 11.8788424273
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.850355426898048
@@ 2 2 -7.744621431478152
@@ 2 3 -7.579545026430628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0594 %
Double Excitation Contribution : 9.9406 %
||T1||/||T2|| : 3.0099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.879614 |
| 2 1 | 2 2 | 6 | | -0.350884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126041 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169295 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134653 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129212 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066642 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189799
Printed all double excitations greater than 0.063058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6911 %
Double Excitation Contribution : 9.3089 %
||T1||/||T2|| : 3.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.363184 |
| 2 1 | 2 2 | 6 | | 0.878570 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076823 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126499 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.151894 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151276 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0071 %
Double Excitation Contribution : 8.9929 %
||T1||/||T2|| : 3.1812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.949908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.114924 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163185 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.154849 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190795
Printed all double excitations greater than 0.059976
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1523309977 4.1451373062
2 0.2639028773 7.1811625889
3 0.3945080500 10.7351101227
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.863753468802490
@@ 2 2 -7.752181589206013
@@ 2 3 -7.621576416517936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1390 %
Double Excitation Contribution (+/-): 0.0016 % / 1.8594 %
||T1||/||T2|| : 7.2619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.870708 |
| 2 1 | 2 2 | 6 | | -0.438407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053237 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074260 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057193 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058877 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030311 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8381 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1605 %
||T1||/||T2|| : 6.7272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.457525 |
| 2 1 | 2 2 | 6 | | 0.860773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031648 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046495 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032570 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035917 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055443 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074599 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059324 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0648 %
Double Excitation Contribution (+/-): 0.0011 % / 1.9341 %
||T1||/||T2|| : 7.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.209647 |
| 2 1 | 3 2 | 7 | | -0.964454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030877 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029819 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063303 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073408 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057195 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027822
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1657290396 4.5097165721
2 0.2714630350 7.3868849455
3 0.4365394401 11.8788424273
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.850355426898049
@@ 3 2 -7.744621431478154
@@ 3 3 -7.579545026430629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0594 %
Double Excitation Contribution : 9.9406 %
||T1||/||T2|| : 3.0099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.879614 |
| 3 1 | 2 2 | 6 | | -0.350884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126041 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169295 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134653 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129212 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066642 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189799
Printed all double excitations greater than 0.063058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6911 %
Double Excitation Contribution : 9.3089 %
||T1||/||T2|| : 3.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.363184 |
| 3 1 | 2 2 | 6 | | 0.878570 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076823 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126499 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.151894 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151276 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0071 %
Double Excitation Contribution : 8.9929 %
||T1||/||T2|| : 3.1812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.949908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.114924 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163185 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.154849 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190795
Printed all double excitations greater than 0.059976
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1523309977 4.1451373062
2 0.2639028773 7.1811625889
3 0.3945080500 10.7351101227
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.863753468802490
@@ 3 2 -7.752181589206014
@@ 3 3 -7.621576416517936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1390 %
Double Excitation Contribution (+/-): 0.0016 % / 1.8594 %
||T1||/||T2|| : 7.2619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.870708 |
| 3 1 | 2 2 | 6 | | -0.438407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053237 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074260 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057193 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058877 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030311 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198130
Printed all double excitations greater than 0.027284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8381 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1605 %
||T1||/||T2|| : 6.7272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.457525 |
| 3 1 | 2 2 | 6 | | 0.860773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031648 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046495 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032570 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035917 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055443 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074599 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059324 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0648 %
Double Excitation Contribution (+/-): 0.0011 % / 1.9341 %
||T1||/||T2|| : 7.1186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.209647 |
| 3 1 | 3 2 | 7 | | -0.964454 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030877 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029819 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063303 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073408 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057195 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198055
Printed all double excitations greater than 0.027822
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4221888413 11.4883427687
2 0.5840506182 15.8928257712
3 0.6782544228 18.4562416901
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.593895625267115
@@ 4 2 -7.432033848279589
@@ 4 3 -7.337830043755823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1587 %
Double Excitation Contribution : 10.8413 %
||T1||/||T2|| : 2.8678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.944238 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.124838 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164317 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.143912 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.188848
Printed all double excitations greater than 0.065852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6679 %
Double Excitation Contribution : 99.3321 %
||T1||/||T2|| : 0.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.081722 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.604854 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.423153 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.263517 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.423153 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.263517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.016345
Printed all double excitations greater than 0.199331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630069 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.304774 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630069 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.304774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4227924887 11.5047688508
2 0.5697713414 15.5042668827
3 0.6831810179 18.5903011628
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.593291977837575
@@ 4 2 -7.446313125124368
@@ 4 3 -7.332903448636912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7227 %
Double Excitation Contribution (+/-): 0.0009 % / 2.2764 %
||T1||/||T2|| : 6.5506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066280 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086568 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074779 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.030182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0031 % / 99.9969 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.601980 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.429012 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.280679 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.429010 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.216607 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.280682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
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 : 18.5903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1522 %
Double Excitation Contribution (+/-): 0.0014 % / 99.8464 %
||T1||/||T2|| : 0.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.039018 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628318 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.301832 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628325 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.301820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.007804
Printed all double excitations greater than 0.199848
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 18
Number of t2 amplitudes : 246
Total number of amplitudes in ccsd : 264
Iter. 1: Coupled cluster RSTAR energy : -8.0160844665268520
Iter. 1: Coupled cluster CC3 energy : -8.0160961073805144
Iter. 2: Coupled cluster CC3 energy : -8.0160982723964942
Iter. 3: Coupled cluster CC3 energy : -8.0160991980650032
Iter. 4: Coupled cluster CC3 energy : -8.0160996079484779
Iter. 5: Coupled cluster CC3 energy : -8.0160996721729543
Iter. 6: Coupled cluster CC3 energy : -8.0160996474862767
Iter. 7: Coupled cluster CC3 energy : -8.0160996470311190
CC3 energy converged to within 0.10D-07 is -8.016099647031
Final 2-norm of the CC vector function: 3.41814292D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9835996882
Total RSTAR energy: -8.0160844665
Total CC3 energy: -8.0160996470
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 264
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.274829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1284280028 3.4947037278
2 0.2390103309 6.5038019442
3 0.2747866761 7.4773258196
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.887671644219156
@@ 1 2 -7.777089316134351
@@ 1 3 -7.741312970914080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5291 %
Double Excitation Contribution : 9.4709 %
||T1||/||T2|| : 3.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.909943 |
| 1 1 | 3 2 | 12 | | 0.235638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123873 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184938 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141700 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190294
Printed all double excitations greater than 0.061550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7741 %
Double Excitation Contribution : 7.2259 %
||T1||/||T2|| : 3.5832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.939738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.094401 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.172878 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105393 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192639
Printed all double excitations greater than 0.053762
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 : 91.1676 %
Double Excitation Contribution : 8.8324 %
||T1||/||T2|| : 3.2128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.260560 |
| 1 1 | 3 2 | 12 | | 0.905191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.127879 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.166196 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.138641 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059439
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= 0.274787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128428 3.494704
2 0.239010 6.503802
3 0.274787 7.477326
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 -7.741312970355272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5291 %
Double Excitation Contribution : 9.4709 %
||T1||/||T2|| : 3.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.909943 |
| 1 1 | 3 2 | 12 | | 0.235638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123873 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184938 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141700 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190294
Printed all double excitations greater than 0.061550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7741 %
Double Excitation Contribution : 7.2259 %
||T1||/||T2|| : 3.5832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.939738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.094401 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.172878 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105393 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192639
Printed all double excitations greater than 0.053762
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 : 91.1676 %
Double Excitation Contribution : 8.8324 %
||T1||/||T2|| : 3.2128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.260560 |
| 1 1 | 3 2 | 12 | | 0.905191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.127879 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.166196 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.138641 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059439
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= 0.239010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128429 3.494722
2 0.239010 6.503801
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 -7.777089333045645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5291 %
Double Excitation Contribution : 9.4709 %
||T1||/||T2|| : 3.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.909943 |
| 1 1 | 3 2 | 12 | | 0.235638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123873 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184938 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141700 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190294
Printed all double excitations greater than 0.061549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7741 %
Double Excitation Contribution : 7.2259 %
||T1||/||T2|| : 3.5832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 11 | | 0.939738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.094401 |
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.172878 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105393 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.192639
Printed all double excitations greater than 0.053762
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128431 3.494775
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.887669040903124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5291 %
Double Excitation Contribution : 9.4709 %
||T1||/||T2|| : 3.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.909943 |
| 1 1 | 3 2 | 12 | | 0.235638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123873 |
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184938 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141700 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.190294
Printed all double excitations greater than 0.061549
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 510
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.274485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1146137427 3.1187985881
2 0.2115223502 5.7558159394
3 0.2744416786 7.4679379608
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.901485904340569
@@ 1 2 -7.804577296863322
@@ 1 3 -7.741657968387171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7114 %
Double Excitation Contribution (+/-): 0.0020 % / 1.2866 %
||T1||/||T2|| : 8.7522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.906031 |
| 1 1 | 2 2 | 11 | | -0.307312 |
| 1 1 | 3 2 | 12 | | 0.199135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061646 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058690 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5236 %
Double Excitation Contribution (+/-): 0.0008 % / 1.4755 %
||T1||/||T2|| : 8.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.255360 |
| 1 1 | 2 2 | 11 | | 0.909980 |
| 1 1 | 3 2 | 12 | | 0.245189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.081822 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.027518 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043711 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6405 %
Double Excitation Contribution (+/-): 0.0019 % / 2.3576 %
||T1||/||T2|| : 6.4329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.270525 |
| 1 1 | 3 2 | 12 | | 0.932835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040485 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.061213 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.084607 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.070635 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030721
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= 0.274442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114614 3.118799
2 0.211522 5.755816
3 0.274442 7.467938
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 -7.741657968608424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7114 %
Double Excitation Contribution (+/-): 0.0020 % / 1.2866 %
||T1||/||T2|| : 8.7522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.906031 |
| 1 1 | 2 2 | 11 | | -0.307312 |
| 1 1 | 3 2 | 12 | | 0.199135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061646 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058690 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5236 %
Double Excitation Contribution (+/-): 0.0008 % / 1.4755 %
||T1||/||T2|| : 8.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.255360 |
| 1 1 | 2 2 | 11 | | 0.909980 |
| 1 1 | 3 2 | 12 | | 0.245189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.081822 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.027518 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043711 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6405 %
Double Excitation Contribution (+/-): 0.0019 % / 2.3576 %
||T1||/||T2|| : 6.4329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | -0.270525 |
| 1 1 | 3 2 | 12 | | 0.932835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040485 |
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.061213 |
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.084607 |
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.070635 |
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030721
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= 0.211522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114613 3.118785
2 0.211522 5.755806
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 -7.804577651031458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7114 %
Double Excitation Contribution (+/-): 0.0020 % / 1.2866 %
||T1||/||T2|| : 8.7522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.906031 |
| 1 1 | 2 2 | 11 | | -0.307312 |
| 1 1 | 3 2 | 12 | | 0.199135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061646 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058690 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5237 %
Double Excitation Contribution (+/-): 0.0008 % / 1.4755 %
||T1||/||T2|| : 8.1691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.255358 |
| 1 1 | 2 2 | 11 | | 0.909981 |
| 1 1 | 3 2 | 12 | | 0.245188 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.081822 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.027518 |
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043711 |
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024301
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.114613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114613 3.118766
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.901487102444241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7114 %
Double Excitation Contribution (+/-): 0.0020 % / 1.2866 %
||T1||/||T2|| : 8.7522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 10 | | 0.906031 |
| 1 1 | 2 2 | 11 | | -0.307312 |
| 1 1 | 3 2 | 12 | | 0.199135 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061646 |
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058690 |
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022704
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.436539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1656791915 4.5083601351
2 0.2714006462 7.3851872584
3 0.4365154219 11.8781888597
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.850420455546437
@@ 2 2 -7.744699000836246
@@ 2 3 -7.579584225100244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0265 %
Double Excitation Contribution : 9.9735 %
||T1||/||T2|| : 3.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.879308 |
| 2 1 | 2 2 | 6 | | -0.351178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126383 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169559 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134855 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129258 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066842 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189765
Printed all double excitations greater than 0.063162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6640 %
Double Excitation Contribution : 9.3360 %
||T1||/||T2|| : 3.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.363529 |
| 2 1 | 2 2 | 6 | | 0.878275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077011 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126795 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152135 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151435 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190435
Printed all double excitations greater than 0.061110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9785 %
Double Excitation Contribution : 9.0215 %
||T1||/||T2|| : 3.1756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.949771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115209 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163459 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.155100 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190765
Printed all double excitations greater than 0.060072
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= 0.436515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165679 4.508360
2 0.271401 7.385187
3 0.436515 11.878189
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 -7.579584224887800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0265 %
Double Excitation Contribution : 9.9735 %
||T1||/||T2|| : 3.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.879308 |
| 2 1 | 2 2 | 6 | | -0.351178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126383 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169559 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134855 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129258 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066842 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189765
Printed all double excitations greater than 0.063162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6640 %
Double Excitation Contribution : 9.3360 %
||T1||/||T2|| : 3.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.363529 |
| 2 1 | 2 2 | 6 | | 0.878275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077011 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126795 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152135 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151435 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190435
Printed all double excitations greater than 0.061110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9785 %
Double Excitation Contribution : 9.0215 %
||T1||/||T2|| : 3.1756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 7 | | 0.949771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115209 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163459 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.155100 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190765
Printed all double excitations greater than 0.060072
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= 0.271401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165682 4.508426
2 0.271403 7.385259
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.744696378095416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0265 %
Double Excitation Contribution : 9.9735 %
||T1||/||T2|| : 3.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.879314 |
| 2 1 | 2 2 | 6 | | -0.351165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126384 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169560 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134856 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129259 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066840 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189765
Printed all double excitations greater than 0.063162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6640 %
Double Excitation Contribution : 9.3360 %
||T1||/||T2|| : 3.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.363516 |
| 2 1 | 2 2 | 6 | | 0.878280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077009 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126796 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152136 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151436 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190435
Printed all double excitations greater than 0.061110
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165683 4.508466
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.850416561334209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0265 %
Double Excitation Contribution : 9.9735 %
||T1||/||T2|| : 3.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.879314 |
| 2 1 | 2 2 | 6 | | -0.351165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126384 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169560 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134856 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129259 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066840 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189765
Printed all double excitations greater than 0.063162
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.394508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1523032723 4.1443828591
2 0.2638666746 7.1801774636
3 0.3944817290 10.7343938924
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.863796374727245
@@ 2 2 -7.752232972399189
@@ 2 3 -7.621617918003661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1323 %
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
||T1||/||T2|| : 7.2485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.870557 |
| 2 1 | 2 2 | 6 | | -0.438632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074389 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058899 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030401 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8309 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1676 %
||T1||/||T2|| : 6.7158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.457719 |
| 2 1 | 2 2 | 6 | | 0.860649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059420 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0567 %
Double Excitation Contribution (+/-): 0.0011 % / 1.9422 %
||T1||/||T2|| : 7.1034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.209461 |
| 2 1 | 3 2 | 7 | | -0.964459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031009 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029907 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063491 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073532 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057264 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027881
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= 0.394482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152303 4.144383
2 0.263867 7.180177
3 0.394482 10.734394
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 -7.621617918126039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1323 %
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
||T1||/||T2|| : 7.2485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.870557 |
| 2 1 | 2 2 | 6 | | -0.438632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074389 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058899 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030401 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8309 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1676 %
||T1||/||T2|| : 6.7158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.457719 |
| 2 1 | 2 2 | 6 | | 0.860649 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059420 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0567 %
Double Excitation Contribution (+/-): 0.0011 % / 1.9422 %
||T1||/||T2|| : 7.1034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 6 | | -0.209461 |
| 2 1 | 3 2 | 7 | | -0.964459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031009 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029907 |
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063491 |
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073532 |
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057264 |
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027881
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= 0.263867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152303 4.144372
2 0.263866 7.180170
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 -7.752233237830832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1323 %
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
||T1||/||T2|| : 7.2485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.870560 |
| 2 1 | 2 2 | 6 | | -0.438626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074390 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058900 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030400 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8309 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1676 %
||T1||/||T2|| : 6.7158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.457713 |
| 2 1 | 2 2 | 6 | | 0.860652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 |
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059421 |
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029456
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152303 4.144363
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 -7.863797093220967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1323 %
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
||T1||/||T2|| : 7.2485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 5 | | 0.870560 |
| 2 1 | 2 2 | 6 | | -0.438626 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074390 |
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058900 |
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030400 |
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027333
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 168
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.436539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1656791915 4.5083601351
2 0.2714006462 7.3851872584
3 0.4365154219 11.8781888597
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.850420455546435
@@ 3 2 -7.744699000836247
@@ 3 3 -7.579584225100244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0265 %
Double Excitation Contribution : 9.9735 %
||T1||/||T2|| : 3.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.879308 |
| 3 1 | 2 2 | 6 | | -0.351178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126383 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169559 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134855 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129258 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066842 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189765
Printed all double excitations greater than 0.063162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6640 %
Double Excitation Contribution : 9.3360 %
||T1||/||T2|| : 3.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.363529 |
| 3 1 | 2 2 | 6 | | 0.878275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077011 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126795 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152135 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151435 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190435
Printed all double excitations greater than 0.061110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9785 %
Double Excitation Contribution : 9.0215 %
||T1||/||T2|| : 3.1756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.949771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115209 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163459 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.155100 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190765
Printed all double excitations greater than 0.060072
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= 0.436515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165679 4.508360
2 0.271401 7.385187
3 0.436515 11.878189
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 -7.579584224887800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0265 %
Double Excitation Contribution : 9.9735 %
||T1||/||T2|| : 3.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.879308 |
| 3 1 | 2 2 | 6 | | -0.351178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126383 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169559 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134855 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129258 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066842 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189765
Printed all double excitations greater than 0.063162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6640 %
Double Excitation Contribution : 9.3360 %
||T1||/||T2|| : 3.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.363529 |
| 3 1 | 2 2 | 6 | | 0.878275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077011 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126795 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152135 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151435 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190435
Printed all double excitations greater than 0.061110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9785 %
Double Excitation Contribution : 9.0215 %
||T1||/||T2|| : 3.1756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 7 | | 0.949771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115209 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163459 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.155100 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.190765
Printed all double excitations greater than 0.060072
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= 0.271401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165682 4.508426
2 0.271403 7.385259
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.744696378095416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0265 %
Double Excitation Contribution : 9.9735 %
||T1||/||T2|| : 3.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.879314 |
| 3 1 | 2 2 | 6 | | -0.351165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126384 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169560 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134856 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129259 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066840 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189765
Printed all double excitations greater than 0.063162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6640 %
Double Excitation Contribution : 9.3360 %
||T1||/||T2|| : 3.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.363516 |
| 3 1 | 2 2 | 6 | | 0.878280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077009 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126796 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152136 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151436 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.190435
Printed all double excitations greater than 0.061110
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.165682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165683 4.508466
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.850416561334209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0265 %
Double Excitation Contribution : 9.9735 %
||T1||/||T2|| : 3.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.879314 |
| 3 1 | 2 2 | 6 | | -0.351165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126384 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169560 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134856 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129259 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066840 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.189765
Printed all double excitations greater than 0.063162
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 328
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.394508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1523032723 4.1443828591
2 0.2638666746 7.1801774636
3 0.3944817290 10.7343938924
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.863796374727245
@@ 3 2 -7.752232972399190
@@ 3 3 -7.621617918003661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1323 %
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
||T1||/||T2|| : 7.2485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.870557 |
| 3 1 | 2 2 | 6 | | -0.438632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074389 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058899 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030401 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8309 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1676 %
||T1||/||T2|| : 6.7158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.457719 |
| 3 1 | 2 2 | 6 | | 0.860649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059420 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0567 %
Double Excitation Contribution (+/-): 0.0011 % / 1.9422 %
||T1||/||T2|| : 7.1034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.209461 |
| 3 1 | 3 2 | 7 | | -0.964459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031009 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029907 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063491 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073532 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057264 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027881
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= 0.394482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152303 4.144383
2 0.263867 7.180177
3 0.394482 10.734394
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 -7.621617918126039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1323 %
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
||T1||/||T2|| : 7.2485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.870557 |
| 3 1 | 2 2 | 6 | | -0.438632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074389 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058899 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030401 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8309 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1676 %
||T1||/||T2|| : 6.7158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.457719 |
| 3 1 | 2 2 | 6 | | 0.860649 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059420 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0567 %
Double Excitation Contribution (+/-): 0.0011 % / 1.9422 %
||T1||/||T2|| : 7.1034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 6 | | -0.209461 |
| 3 1 | 3 2 | 7 | | -0.964459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031009 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029907 |
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063491 |
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073532 |
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057264 |
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027881
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= 0.263867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152303 4.144372
2 0.263866 7.180170
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 -7.752233237830833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1323 %
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
||T1||/||T2|| : 7.2485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.870560 |
| 3 1 | 2 2 | 6 | | -0.438626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074390 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058900 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030400 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8309 %
Double Excitation Contribution (+/-): 0.0015 % / 2.1676 %
||T1||/||T2|| : 6.7158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.457713 |
| 3 1 | 2 2 | 6 | | 0.860652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 |
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059421 |
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197819
Printed all double excitations greater than 0.029456
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152303 4.144363
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 -7.863797093220967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1323 %
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
||T1||/||T2|| : 7.2485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 5 | | 0.870560 |
| 3 1 | 2 2 | 6 | | -0.438626 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074390 |
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058900 |
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030400 |
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027333
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 102
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.678254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4221448876 11.4871467294
2 0.5830606581 15.8658875839
3 0.6772811261 18.4297569395
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.593954759406351
@@ 4 2 -7.433038988980743
@@ 4 3 -7.338818520966252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1224 %
Double Excitation Contribution : 10.8776 %
||T1||/||T2|| : 2.8624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.944046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.125101 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164519 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.144042 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.188809
Printed all double excitations greater than 0.065962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6737 %
Double Excitation Contribution : 99.3263 %
||T1||/||T2|| : 0.0824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.082080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.605435 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.423348 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.262707 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.423348 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.262707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.016416
Printed all double excitations greater than 0.199325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630533 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303919 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630533 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303919 |
+=============================================================================+
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= 0.677281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422145 11.487147
2 0.583061 15.865896
3 0.677281 18.429765
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 -7.338818234096584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1224 %
Double Excitation Contribution : 10.8776 %
||T1||/||T2|| : 2.8624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.944046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.125101 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164519 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.144042 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.188809
Printed all double excitations greater than 0.065962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6737 %
Double Excitation Contribution : 99.3263 %
||T1||/||T2|| : 0.0824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | -0.082080 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.605435 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.423348 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.262707 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.423348 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.262707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.016416
Printed all double excitations greater than 0.199325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630533 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303919 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630533 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303919 |
+=============================================================================+
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= 0.583061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422146 11.487185
2 0.583089 15.866652
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.433010908471913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1227 %
Double Excitation Contribution : 10.8773 %
||T1||/||T2|| : 2.8624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.944047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.125103 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164521 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.144044 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.188810
Printed all double excitations greater than 0.065962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6735 %
Double Excitation Contribution : 99.3265 %
||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 2 | 2 | | -0.082067 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.605436 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.423349 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.262708 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.423349 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.262708 |
+=============================================================================+
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= 0.422146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422149 11.487245
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.593951133534938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1227 %
Double Excitation Contribution : 10.8773 %
||T1||/||T2|| : 2.8624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.944047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.125103 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164521 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.144044 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.188810
Printed all double excitations greater than 0.065962
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.683181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4227753776 11.5043032337
2 0.5687383683 15.4761582544
3 0.6822150114 18.5640147890
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.593324269455508
@@ 4 2 -7.447361278744260
@@ 4 3 -7.333884635632478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7150 %
Double Excitation Contribution (+/-): 0.0010 % / 2.2840 %
||T1||/||T2|| : 6.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988509 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066461 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086724 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074905 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0030 % / 99.9970 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.602472 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.429296 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.279858 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.429296 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.216944 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.279858 |
+=============================================================================+
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 : 18.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1520 %
Double Excitation Contribution (+/-): 0.0014 % / 99.8466 %
||T1||/||T2|| : 0.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.038988 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628790 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.300969 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628790 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.300970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.007798
Printed all double excitations greater than 0.199848
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= 0.682215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422775 11.504303
2 0.568739 15.476167
3 0.682215 18.564022
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 -7.333884353245410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7150 %
Double Excitation Contribution (+/-): 0.0010 % / 2.2840 %
||T1||/||T2|| : 6.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988509 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066461 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086724 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074905 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0030 % / 99.9970 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.602472 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.429296 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.279858 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.429296 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.216944 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.279858 |
+=============================================================================+
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 : 18.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1520 %
Double Excitation Contribution (+/-): 0.0014 % / 99.8466 %
||T1||/||T2|| : 0.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.038988 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628790 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.300969 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628790 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.300970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.007798
Printed all double excitations greater than 0.199848
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= 0.568739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422775 11.504284
2 0.568774 15.477115
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.447326108362322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7150 %
Double Excitation Contribution (+/-): 0.0010 % / 2.2840 %
||T1||/||T2|| : 6.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988509 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066461 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086724 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074905 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0030 % / 99.9970 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.602472 |
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.429296 |
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.279858 |
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.429296 |
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.216944 |
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.279858 |
+=============================================================================+
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= 0.422775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422774 11.504262
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.593325797530189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7150 %
Double Excitation Contribution (+/-): 0.0010 % / 2.2840 %
||T1||/||T2|| : 6.5394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 2 | | 0.988509 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066461 |
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086724 |
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074905 |
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.197702
Printed all double excitations greater than 0.030232
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9835996882
Total MP2 energy: -8.0076496015
Total CC2 energy: -8.0077925848
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1379460 | 3.75370 | 30275.644 | 95.95 |
| ^1A1 | 2 | 0.2483002 | 6.75659 | 54495.592 | 97.28 |
| ^1A1 | 3 | 0.2819008 | 7.67091 | 61870.065 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1176628 | 3.20177 | 25824.000 | 99.49 |
| ^3A1 | 2 | 0.2143343 | 5.83233 | 47040.933 | 99.39 |
| ^3A1 | 3 | 0.2822681 | 7.68091 | 61950.693 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1751647 | 4.76647 | 38444.210 | 95.26 |
| ^1B1 | 2 | 0.2804153 | 7.63049 | 61544.044 | 95.79 |
| ^1B1 | 3 | 0.4469125 | 12.16111 | 98085.957 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1584043 | 4.31040 | 34765.723 | 99.39 |
| ^3B1 | 2 | 0.2709657 | 7.37335 | 59470.095 | 99.14 |
| ^3B1 | 3 | 0.4010698 | 10.91366 | 88024.641 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1751647 | 4.76647 | 38444.210 | 95.26 |
| ^1B2 | 2 | 0.2804153 | 7.63049 | 61544.044 | 95.79 |
| ^1B2 | 3 | 0.4469125 | 12.16111 | 98085.957 | 96.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1584043 | 4.31040 | 34765.723 | 99.39 |
| ^3B2 | 2 | 0.2709657 | 7.37335 | 59470.095 | 99.14 |
| ^3B2 | 3 | 0.4010698 | 10.91366 | 88024.641 | 99.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4340079 | 11.80996 | 95253.720 | 95.05 |
| ^1A2 | 2 | 0.6880991 | 18.72413 | 151020.304 | 0.27 |
| ^1A2 | 3 | 0.8233508 | 22.40451 | 180704.610 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4332551 | 11.78947 | 95088.502 | 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 -7.8698465974
2 ^1A1 -7.7594923953
3 ^1A1 -7.7258918218
1 ^3A1 -7.8901297836
2 ^3A1 -7.7934583210
3 ^3A1 -7.7255244545
1 ^1B1 -7.8326278728
2 ^1B1 -7.7273772854
3 ^1B1 -7.5608800789
1 ^3B1 -7.8493882944
2 ^3B1 -7.7368268898
3 ^3B1 -7.6067228040
1 ^1B2 -7.8326278728
2 ^1B2 -7.7273772854
3 ^1B2 -7.5608800789
1 ^3B2 -7.8493882944
2 ^3B2 -7.7368268898
3 ^3B2 -7.6067228040
1 ^1A2 -7.5737847006
2 ^1A2 -7.3196934425
3 ^1A2 -7.1844417939
1 ^3A2 -7.5745374887
2 ^3A2 -7.3204449771
3 ^3A2 -7.1844417126
Total SCF energy: -7.9835996882
Total RSTAR energy: -8.0077925848
Total CCSD energy: -8.0160844665
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1285118 | 3.49698 | 28205.080 | 90.57 |
| ^1A1 | 2 | 0.2390223 | 6.50413 | 52459.337 | 92.79 |
| ^1A1 | 3 | 0.2748291 | 7.47848 | 60318.024 | 91.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1146083 | 3.11865 | 25153.618 | 98.72 |
| ^3A1 | 2 | 0.2115137 | 5.75558 | 46421.898 | 98.53 |
| ^3A1 | 3 | 0.2744853 | 7.46912 | 60242.552 | 97.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1657290 | 4.50972 | 36373.320 | 90.06 |
| ^1B1 | 2 | 0.2714630 | 7.38688 | 59579.249 | 90.69 |
| ^1B1 | 3 | 0.4365394 | 11.87884 | 95809.332 | 91.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1523310 | 4.14514 | 33432.789 | 98.14 |
| ^3B1 | 2 | 0.2639029 | 7.18116 | 57919.986 | 97.84 |
| ^3B1 | 3 | 0.3945081 | 10.73511 | 86584.508 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1657290 | 4.50972 | 36373.320 | 90.06 |
| ^1B2 | 2 | 0.2714630 | 7.38688 | 59579.249 | 90.69 |
| ^1B2 | 3 | 0.4365394 | 11.87884 | 95809.332 | 91.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1523310 | 4.14514 | 33432.789 | 98.14 |
| ^3B2 | 2 | 0.2639029 | 7.18116 | 57919.986 | 97.84 |
| ^3B2 | 3 | 0.3945081 | 10.73511 | 86584.508 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4221888 | 11.48834 | 92659.739 | 89.16 |
| ^1A2 | 2 | 0.5840506 | 15.89283 | 128184.293 | 0.67 |
| ^1A2 | 3 | 0.6782544 | 18.45624 | 148859.638 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4227925 | 11.50477 | 92792.225 | 97.72 |
| ^3A2 | 2 | 0.5697713 | 15.50427 | 125050.354 | 0.00 |
| ^3A2 | 3 | 0.6831810 | 18.59030 | 149940.901 | 0.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8875726667
2 ^1A1 -7.7770621394
3 ^1A1 -7.7412553250
1 ^3A1 -7.9014761482
2 ^3A1 -7.8045707361
3 ^3A1 -7.7415991987
1 ^1B1 -7.8503554269
2 ^1B1 -7.7446214315
3 ^1B1 -7.5795450264
1 ^3B1 -7.8637534688
2 ^3B1 -7.7521815892
3 ^3B1 -7.6215764165
1 ^1B2 -7.8503554269
2 ^1B2 -7.7446214315
3 ^1B2 -7.5795450264
1 ^3B2 -7.8637534688
2 ^3B2 -7.7521815892
3 ^3B2 -7.6215764165
1 ^1A2 -7.5938956253
2 ^1A2 -7.4320338483
3 ^1A2 -7.3378300438
1 ^3A2 -7.5932919778
2 ^3A2 -7.4463131251
3 ^3A2 -7.3329034486
Total SCF energy: -7.9835996882
Total RSTAR energy: -8.0160844665
Total CC3 energy: -8.0160996470
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1284306 | 3.49477 | 28187.260 | 90.53 |
| ^1A1 | 2 | 0.2390103 | 6.50380 | 52456.700 | 92.77 |
| ^1A1 | 3 | 0.2747867 | 7.47733 | 60308.704 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1146125 | 3.11877 | 25154.546 | 98.71 |
| ^3A1 | 2 | 0.2115220 | 5.75581 | 46423.712 | 98.52 |
| ^3A1 | 3 | 0.2744417 | 7.46794 | 60232.986 | 97.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1656831 | 4.50847 | 36363.234 | 90.03 |
| ^1B1 | 2 | 0.2714033 | 7.38526 | 59566.132 | 90.66 |
| ^1B1 | 3 | 0.4365154 | 11.87819 | 95804.060 | 90.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1523026 | 4.14436 | 33426.547 | 98.13 |
| ^3B1 | 2 | 0.2638664 | 7.18017 | 57911.982 | 97.83 |
| ^3B1 | 3 | 0.3944817 | 10.73439 | 86578.731 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1656831 | 4.50847 | 36363.234 | 90.03 |
| ^1B2 | 2 | 0.2714033 | 7.38526 | 59566.132 | 90.66 |
| ^1B2 | 3 | 0.4365154 | 11.87819 | 95804.060 | 90.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1523026 | 4.14436 | 33426.547 | 98.13 |
| ^3B2 | 2 | 0.2638664 | 7.18017 | 57911.982 | 97.83 |
| ^3B2 | 3 | 0.3944817 | 10.73439 | 86578.731 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4221485 | 11.48725 | 92650.889 | 89.12 |
| ^1A2 | 2 | 0.5830887 | 15.86665 | 127973.185 | 0.67 |
| ^1A2 | 3 | 0.6772814 | 18.42976 | 148646.087 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4227738 | 11.50426 | 92788.134 | 97.71 |
| ^3A2 | 2 | 0.5687735 | 15.47712 | 124831.362 | 0.00 |
| ^3A2 | 3 | 0.6822153 | 18.56402 | 149728.949 | 0.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8876690409
2 ^1A1 -7.7770893330
3 ^1A1 -7.7413129704
1 ^3A1 -7.9014871024
2 ^3A1 -7.8045776510
3 ^3A1 -7.7416579686
1 ^1B1 -7.8504165613
2 ^1B1 -7.7446963781
3 ^1B1 -7.5795842249
1 ^3B1 -7.8637970932
2 ^3B1 -7.7522332378
3 ^3B1 -7.6216179181
1 ^1B2 -7.8504165613
2 ^1B2 -7.7446963781
3 ^1B2 -7.5795842249
1 ^3B2 -7.8637970932
2 ^3B2 -7.7522332378
3 ^3B2 -7.6216179181
1 ^1A2 -7.5939511335
2 ^1A2 -7.4330109085
3 ^1A2 -7.3388182341
1 ^3A2 -7.5933257975
2 ^3A2 -7.4473261084
3 ^3A2 -7.3338843532
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 165.340 24.708
Date and time (Linux) : Wed Oct 9 17:21:03 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 45 seconds
Total wall time used in DALTON: 24.76 seconds
Date and time (Linux) : Wed Oct 9 17:21:03 2019
Host name : nazare063.cluster
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