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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:21:29 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
1 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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 -0.26376836 Isotope 1
1 : 0.00000000 0.00000000 1.83623164 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 -0.2637683625
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.8362316375
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.088264 0.000000 1.000000 0.000000
IC 1.088264 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 464390.20 MHz ( 15.490390 cm-1)
@ Nuclear repulsion energy : 1.428571428571 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 1.04492655 2.65593820 8.85925623
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.02 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.507868 -0.567585 -0.162624 -0.065923
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:21:29 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 4 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -7.89933230860 4.71D-01 -7.90D+00 2 0 0 0
Virial theorem: -V/T = 1.932047
@ MULPOP Li 0.59; H -0.59;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.92270747934 1.28D-01 -2.34D-02 2 0 0 0
Virial theorem: -V/T = 1.954851
@ MULPOP Li 0.03; H -0.03;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.92523189113 2.72D-02 -2.52D-03 2 0 0 0
Virial theorem: -V/T = 1.960149
@ MULPOP Li -0.14; H 0.14;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.92552138844 6.52D-03 -2.89D-04 2 0 0 0
Virial theorem: -V/T = 1.960812
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 5 -7.92554630389 1.48D-03 -2.49D-05 2 0 0 0
Virial theorem: -V/T = 1.960931
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 6 -7.92554769000 1.46D-04 -1.39D-06 2 0 0 0
Virial theorem: -V/T = 1.960971
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 7 -7.92554769938 1.80D-05 -9.38D-09 2 0 0 0
Virial theorem: -V/T = 1.960978
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 8 -7.92554769948 2.03D-06 -9.75D-11 2 0 0 0
Virial theorem: -V/T = 1.960978
@ MULPOP Li -0.15; H 0.15;
-----------------------------------------------------------------------------
@ 9 -7.92554769948 3.26D-07 -1.35D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.925547699482 3.26D-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 -2.43216581 -0.32125287 0.00766529 0.09519612 0.14948249
0.32898200 0.37597935 0.68745953 0.93288040 1.27117201
2.22286479
2 B1 0.04590400 0.18487028 0.36958934 1.81234581
3 B2 0.04590400 0.18487028 0.36958934 1.81234581
4 A2 0.37597935
E(LUMO) : 0.00766529 au (symmetry 1)
- E(HOMO) : -0.32125287 au (symmetry 1)
------------------------------------------
gap : 0.32891816 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.925547699482
@ Nuclear repulsion: 1.428571428571
@ Electronic energy: -9.354119128053
@ Final gradient norm: 0.000000326205
Date and time (Linux) : Wed Oct 9 17:21:29 2019
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9893 -0.0312 -0.0611 0.0313 0.1357 -0.1007 0.0000
2 Li :s -0.0171 0.4697 0.0336 0.0839 0.6890 -0.2828 -0.0000
3 Li :s -0.0006 0.0413 0.8781 -0.7793 -1.4632 0.3508 -0.0000
4 Li :pz -0.0186 0.4152 -0.1122 0.4145 -1.0218 -0.3234 -0.0000
5 Li :pz 0.0042 -0.0440 -0.5139 -1.0582 0.4150 0.1976 0.0000
6 Li :dxx 0.0014 -0.0256 -0.0345 0.0114 0.1526 -0.3244 -0.5000
7 Li :dyy 0.0014 -0.0256 -0.0345 0.0114 0.1526 -0.3244 0.5000
8 Li :dzz -0.0032 0.0369 0.0230 0.0310 0.1123 0.4657 0.0000
9 H :s 0.0234 0.7797 -0.1362 0.1630 0.0372 0.1739 -0.0000
10 H :s 0.0091 -0.3596 -0.1401 0.2368 0.5492 -0.1088 -0.0000
11 H :pz -0.0013 -0.0274 0.0140 -0.0103 -0.0526 -0.0130 0.0000
Orbital 8 9 10 11
1 Li :s 0.5001 0.1315 2.8224 3.3541
2 Li :s 2.5910 1.2693 7.0045 7.7730
3 Li :s 0.5504 0.0878 -0.7588 -0.6311
4 Li :pz -0.5330 -0.0966 3.6240 3.4882
5 Li :pz 0.2029 -0.2856 -0.4127 -0.4334
6 Li :dxx -0.7784 -0.5906 -1.0038 -1.1320
7 Li :dyy -0.7784 -0.5906 -1.0038 -1.1320
8 Li :dzz -1.0676 -0.5037 0.3680 -0.1253
9 H :s 0.8809 -2.2916 -0.7481 -0.1645
10 H :s -0.4499 3.0434 -5.1830 -5.5730
11 H :pz 0.0087 0.1615 -0.3985 1.1335
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0541 -1.2739 0.1344 -0.3524
2 Li :px 0.9631 0.8481 -0.0398 0.1383
3 Li :dxz -0.0515 0.0993 1.0004 -0.3458
4 H :px 0.0116 -0.0048 -0.0195 1.1006
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0541 -1.2739 0.1344 -0.3524
2 Li :py 0.9631 0.8481 -0.0398 0.1383
3 Li :dyz -0.0515 0.0993 1.0004 -0.3458
4 H :py 0.0116 -0.0048 -0.0195 1.1006
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:29 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4322
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster MP2 energy : -7.9496839754569635
Iter. 1: Coupled cluster CC2 energy : -7.9496830593037151
Iter. 2: Coupled cluster CC2 energy : -7.9497458986254035
Iter. 3: Coupled cluster CC2 energy : -7.9497528312176975
Iter. 4: Coupled cluster CC2 energy : -7.9497514452319917
Iter. 5: Coupled cluster CC2 energy : -7.9497516062924536
Iter. 6: Coupled cluster CC2 energy : -7.9497516194410904
Iter. 7: Coupled cluster CC2 energy : -7.9497516208542853
CC2 energy converged to within 0.10D-07 is -7.949751620854
Final 2-norm of the CC vector function: 8.76509374D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9255476995
Total MP2 energy: -7.9496839755
Total CC2 energy: -7.9497516209
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1516276309 4.1259977224
2 0.2568075838 6.9880898306
3 0.2889263917 7.8620870541
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.798123989911335
@@ 1 2 -7.692944037061592
@@ 1 3 -7.660825229111007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5588 %
Double Excitation Contribution : 3.4412 %
||T1||/||T2|| : 5.2972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.923121 |
| 1 1 | 3 1 | 3 | | 0.301043 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.081533 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.109240 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.077344 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.046235 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.056421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0853 %
Double Excitation Contribution : 2.9147 %
||T1||/||T2|| : 5.7714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.967443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050634 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116199 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.054068 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.055385 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.056342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1830 %
Double Excitation Contribution : 3.8170 %
||T1||/||T2|| : 5.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.315149 |
| 1 1 | 3 1 | 3 | | 0.917016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.043150 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.088594 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.103873 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.079138 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.045426 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.062835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196146
Printed all double excitations greater than 0.039074
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1323728518 3.6020485295
2 0.2265180534 6.1638697811
3 0.2887956980 7.8585306957
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.817378769045360
@@ 1 2 -7.723233567472207
@@ 1 3 -7.660955922881015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5169 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4831 %
||T1||/||T2|| : 14.3523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.880988 |
| 1 1 | 2 1 | 2 | | -0.345293 |
| 1 1 | 3 1 | 3 | | 0.263831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036337 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035427 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.022767 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.029189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3708 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6292 %
||T1||/||T2|| : 12.5676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.304774 |
| 1 1 | 2 1 | 2 | | 0.905082 |
| 1 1 | 3 1 | 3 | | 0.230321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053075 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017026 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026158 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.030169 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0949 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9051 %
||T1||/||T2|| : 10.4635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.331432 |
| 1 1 | 3 1 | 3 | | 0.926446 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036685 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.035312 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.049622 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.039138 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.025437 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019027
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1907421083 5.1903567947
2 0.2952867847 8.0351621511
3 0.4617668943 12.5653163760
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.759009512529243
@@ 2 2 -7.654464836136703
@@ 2 3 -7.487984726564542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7581 %
Double Excitation Contribution : 4.2419 %
||T1||/||T2|| : 4.7513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.899178 |
| 2 1 | 2 1 | 2 | | -0.383356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089130 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.114201 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082531 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.055739 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.061361 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195712
Printed all double excitations greater than 0.041192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3352 %
Double Excitation Contribution : 3.6648 %
||T1||/||T2|| : 5.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.382165 |
| 2 1 | 2 1 | 2 | | 0.903586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040041 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070153 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.072892 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.082797 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.086343 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.062720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0587 %
Double Excitation Contribution : 2.9413 %
||T1||/||T2|| : 5.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.984006 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.037928 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.037685 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.053893 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084342 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.068293 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.062135 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.068909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034301
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1672253978 4.5504345483
2 0.2795397481 7.6066634870
3 0.4169744320 11.3464514754
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.782526223087358
@@ 2 2 -7.670211872773310
@@ 2 3 -7.532777188835329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4872 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5128 %
||T1||/||T2|| : 13.9289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.820189 |
| 2 1 | 2 1 | 2 | | -0.532194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026229 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040220 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027477 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.022603 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.026063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1769 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8231 %
||T1||/||T2|| : 10.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.554664 |
| 2 1 | 2 1 | 2 | | 0.807175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028481 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041485 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026583 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.021958 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022077 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027756 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.038575 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.025868 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.018885 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.022457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4244 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5756 %
||T1||/||T2|| : 13.1433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.250661 |
| 2 1 | 3 1 | 3 | | 0.961858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.019173 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017926 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.032086 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038068 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030570 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.018413 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015173
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1907421083 5.1903567947
2 0.2952867847 8.0351621511
3 0.4617668943 12.5653163760
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.759009512529242
@@ 3 2 -7.654464836136704
@@ 3 3 -7.487984726564542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7581 %
Double Excitation Contribution : 4.2419 %
||T1||/||T2|| : 4.7513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.899178 |
| 3 1 | 2 1 | 2 | | -0.383356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089130 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.114201 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.082531 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.055739 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.061361 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195712
Printed all double excitations greater than 0.041192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3352 %
Double Excitation Contribution : 3.6648 %
||T1||/||T2|| : 5.1271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.382165 |
| 3 1 | 2 1 | 2 | | 0.903586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040041 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070153 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.072892 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.082797 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.086343 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.062720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.196301
Printed all double excitations greater than 0.038287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0587 %
Double Excitation Contribution : 2.9413 %
||T1||/||T2|| : 5.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.984006 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.037928 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.037685 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.053893 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084342 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.068293 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.062135 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.068909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034301
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1672253978 4.5504345483
2 0.2795397481 7.6066634870
3 0.4169744320 11.3464514754
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.782526223087357
@@ 3 2 -7.670211872773310
@@ 3 3 -7.532777188835329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4872 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5128 %
||T1||/||T2|| : 13.9289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.820189 |
| 3 1 | 2 1 | 2 | | -0.532194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026229 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040220 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027477 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.022603 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.026063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014322
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1769 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8231 %
||T1||/||T2|| : 10.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.554664 |
| 3 1 | 2 1 | 2 | | 0.807175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028481 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041485 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026583 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.021958 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022077 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027756 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.038575 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.025868 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.018885 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.022457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4244 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5756 %
||T1||/||T2|| : 13.1433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.250661 |
| 3 1 | 3 1 | 3 | | 0.961858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.019173 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017926 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.032086 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038068 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030570 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.018413 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015173
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 6
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4473932346 12.1741891994
2 0.7348919980 19.9974285111
3 0.8732800280 23.7631583651
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.502358386262132
@@ 4 2 -7.214859622827145
@@ 4 3 -7.076471592841383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6216 %
Double Excitation Contribution : 4.3784 %
||T1||/||T2|| : 4.6732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045979 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043404 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043404 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.056720 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.079639 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.095149 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.094393 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.050973 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.062717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.977863
Printed all double excitations greater than 0.041849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1833 %
Double Excitation Contribution : 99.8167 %
||T1||/||T2|| : 0.0429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.042818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.008564
Printed all double excitations greater than 0.199817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707101 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4447147108 12.1013028600
2 0.7343137363 19.9816932080
3 0.8732812622 23.7631919488
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.505036910032489
@@ 4 2 -7.215437884595371
@@ 4 3 -7.076470358665921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4266 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5734 %
||T1||/||T2|| : 13.1682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.997129 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.031144 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.042762 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.035028 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.022939 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.030831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.997129
Printed all double excitations greater than 0.015145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0012 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9988 %
||T1||/||T2|| : 0.0034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.003431 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000686
Printed all double excitations greater than 0.199999
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.9497516208542853
Iter. 1: Coupled cluster CCSD energy : -7.9560406125113330
Iter. 2: Coupled cluster CCSD energy : -7.9587150179760560
Iter. 3: Coupled cluster CCSD energy : -7.9588138030423510
Iter. 4: Coupled cluster CCSD energy : -7.9588617463803688
Iter. 5: Coupled cluster CCSD energy : -7.9588584234958324
Iter. 6: Coupled cluster CCSD energy : -7.9588580183748494
Iter. 7: Coupled cluster CCSD energy : -7.9588599676362177
Iter. 8: Coupled cluster CCSD energy : -7.9588603593606573
Iter. 9: Coupled cluster CCSD energy : -7.9588602695310087
Iter. 10: Coupled cluster CCSD energy : -7.9588602207529036
Iter. 11: Coupled cluster CCSD energy : -7.9588602192428519
CCSD energy converged to within 0.10D-07 is -7.958860219243
Final 2-norm of the CC vector function: 2.57766513D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9255476995
Total RSTAR energy: -7.9497516209
Total CCSD energy: -7.9588602192
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1427465858 3.8843321896
2 0.2471245923 6.7246022290
3 0.2824625346 7.6861965551
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.816113633489921
@@ 1 2 -7.711735626936204
@@ 1 3 -7.676397684601016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5898 %
Double Excitation Contribution : 8.4102 %
||T1||/||T2|| : 3.3001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.895914 |
| 1 1 | 3 1 | 3 | | 0.296335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105243 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164620 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.123218 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.078270 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.112745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191405
Printed all double excitations greater than 0.058001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6850 %
Double Excitation Contribution : 7.3150 %
||T1||/||T2|| : 3.5596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.939724 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086965 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162697 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098264 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.100478 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.116344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1056 %
Double Excitation Contribution : 7.8944 %
||T1||/||T2|| : 3.4157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.318964 |
| 1 1 | 3 1 | 3 | | 0.891151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.102616 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.148327 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.119616 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.081361 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.114609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191943
Printed all double excitations greater than 0.056194
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1298926043 3.5345575622
2 0.2226860976 6.0595969591
3 0.2818577607 7.6697398180
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.828967614922195
@@ 1 2 -7.736174121675397
@@ 1 3 -7.677002458577078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7919 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2081 %
||T1||/||T2|| : 9.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.888806 |
| 1 1 | 2 1 | 2 | | -0.313706 |
| 1 1 | 3 1 | 3 | | 0.272572 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055042 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050987 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040119 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4750 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5250 %
||T1||/||T2|| : 8.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.252218 |
| 1 1 | 2 1 | 2 | | 0.918244 |
| 1 1 | 3 1 | 3 | | 0.226036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044765 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.043852 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1114 %
||T1||/||T2|| : 6.8090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.334654 |
| 1 1 | 3 1 | 3 | | 0.917293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040129 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055354 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074081 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.059658 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.042881 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.057685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197877
Printed all double excitations greater than 0.029061
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1816357930 4.9425613485
2 0.2874839577 7.8228364268
3 0.4516119040 12.2889850345
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.777224426283952
@@ 2 2 -7.671376261558132
@@ 2 3 -7.507248315206513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8791 %
Double Excitation Contribution : 9.1209 %
||T1||/||T2|| : 3.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.869748 |
| 2 1 | 2 1 | 2 | | -0.386890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190661
Printed all double excitations greater than 0.060402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7113 %
Double Excitation Contribution : 8.2887 %
||T1||/||T2|| : 3.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.392646 |
| 2 1 | 2 1 | 2 | | 0.872954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7688 %
Double Excitation Contribution : 8.2312 %
||T1||/||T2|| : 3.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.955834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097004 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.160180 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.118584 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.106360 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.132058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191592
Printed all double excitations greater than 0.057380
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1626691214 4.4264519609
2 0.2737185385 7.4482603171
3 0.4106572465 11.1745521120
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.796191097866378
@@ 2 2 -7.685141680720169
@@ 2 3 -7.548202972783909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4202 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5798 %
||T1||/||T2|| : 7.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.824415 |
| 2 1 | 2 1 | 2 | | -0.520000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0558 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9442 %
||T1||/||T2|| : 7.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.534992 |
| 2 1 | 2 1 | 2 | | 0.815473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2123 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7877 %
||T1||/||T2|| : 7.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.224884 |
| 2 1 | 3 1 | 3 | | 0.962329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028714 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057621 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069413 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051569 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.034531 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026741
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1816357930 4.9425613485
2 0.2874839577 7.8228364268
3 0.4516119040 12.2889850345
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.777224426283952
@@ 3 2 -7.671376261558133
@@ 3 3 -7.507248315206513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8791 %
Double Excitation Contribution : 9.1209 %
||T1||/||T2|| : 3.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.869748 |
| 3 1 | 2 1 | 2 | | -0.386890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190661
Printed all double excitations greater than 0.060402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7113 %
Double Excitation Contribution : 8.2887 %
||T1||/||T2|| : 3.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.392646 |
| 3 1 | 2 1 | 2 | | 0.872954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7688 %
Double Excitation Contribution : 8.2312 %
||T1||/||T2|| : 3.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.955834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097004 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.160180 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.118584 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.106360 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.132058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191592
Printed all double excitations greater than 0.057380
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1626691214 4.4264519609
2 0.2737185385 7.4482603171
3 0.4106572465 11.1745521120
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.796191097866378
@@ 3 2 -7.685141680720172
@@ 3 3 -7.548202972783909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4202 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5798 %
||T1||/||T2|| : 7.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.824415 |
| 3 1 | 2 1 | 2 | | -0.520000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0558 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9442 %
||T1||/||T2|| : 7.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.534992 |
| 3 1 | 2 1 | 2 | | 0.815473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2123 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7877 %
||T1||/||T2|| : 7.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.224884 |
| 3 1 | 3 1 | 3 | | 0.962329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028714 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057621 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069413 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051569 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.034531 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026741
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4345470925 11.8246278904
2 0.6075566710 16.5324580043
3 0.7105201899 19.3342378762
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.524313126776504
@@ 4 2 -7.351303548228585
@@ 4 3 -7.248340029348295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1496 %
Double Excitation Contribution : 10.8504 %
||T1||/||T2|| : 2.8664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071651 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.071651 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.091920 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.066487 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.066487 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107041 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149731 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.119595 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.084653 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.116037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.944191
Printed all double excitations greater than 0.065880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4278 %
Double Excitation Contribution : 98.5722 %
||T1||/||T2|| : 0.1204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.119490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.487556 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.458025 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.226963 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.458025 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.324042 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.226963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.119490
Printed all double excitations greater than 0.198567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.638795 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.289140 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.638795 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.289140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4356920652 11.8557841837
2 0.5881503168 16.0043842437
3 0.7154954720 19.4696221883
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.523168154033092
@@ 4 2 -7.370709902442087
@@ 4 3 -7.243364747269709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0207 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9793 %
||T1||/||T2|| : 7.0372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057166 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079190 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.062050 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.043485 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.061203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.472077 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.460011 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.241995 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.460005 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.370884 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.203571 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242001 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.203565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2248 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7752 %
||T1||/||T2|| : 0.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.047416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.637124 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.285752 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.637122 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.285761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009483
Printed all double excitations greater than 0.199775
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.9588602192428519
Iter. 1: Coupled cluster CC3 energy : -7.9588602230707739
CC3 energy converged to within 0.10D-07 is -7.958860223071
Final 2-norm of the CC vector function: 1.05382291D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9255476995
Total RSTAR energy: -7.9588602192
Total CC3 energy: -7.9588602231
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 75
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.282463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1427465897 3.8843322975
2 0.2471245903 6.7246021730
3 0.2824625372 7.6861966240
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.816113633350265
@@ 1 2 -7.711735632820184
@@ 1 3 -7.676397685896545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5898 %
Double Excitation Contribution : 8.4102 %
||T1||/||T2|| : 3.3001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.895914 |
| 1 1 | 3 1 | 3 | | 0.296335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105243 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164620 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.123218 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.078270 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.112745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191405
Printed all double excitations greater than 0.058001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6850 %
Double Excitation Contribution : 7.3150 %
||T1||/||T2|| : 3.5596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.939724 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086965 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162697 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098264 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.100478 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.116344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1056 %
Double Excitation Contribution : 7.8944 %
||T1||/||T2|| : 3.4157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.318964 |
| 1 1 | 3 1 | 3 | | 0.891151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.102616 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.148327 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.119616 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.081361 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.114609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191943
Printed all double excitations greater than 0.056194
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= 0.282463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142747 3.884332
2 0.247125 6.724602
3 0.282463 7.686197
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 -7.676397685896545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5898 %
Double Excitation Contribution : 8.4102 %
||T1||/||T2|| : 3.3001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.895914 |
| 1 1 | 3 1 | 3 | | 0.296335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105243 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164620 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.123218 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.078270 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.112745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191405
Printed all double excitations greater than 0.058001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6850 %
Double Excitation Contribution : 7.3150 %
||T1||/||T2|| : 3.5596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.939724 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086965 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162697 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098264 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.100478 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.116344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1056 %
Double Excitation Contribution : 7.8944 %
||T1||/||T2|| : 3.4157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.318964 |
| 1 1 | 3 1 | 3 | | 0.891151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.102616 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.148327 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.119616 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.081361 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.114609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.191943
Printed all double excitations greater than 0.056194
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= 0.247125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142747 3.884332
2 0.247125 6.724602
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 -7.711735632820184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5898 %
Double Excitation Contribution : 8.4102 %
||T1||/||T2|| : 3.3001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.895914 |
| 1 1 | 3 1 | 3 | | 0.296335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105243 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164620 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.123218 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.078270 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.112745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191405
Printed all double excitations greater than 0.058001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6850 %
Double Excitation Contribution : 7.3150 %
||T1||/||T2|| : 3.5596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.939724 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086965 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162697 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.098264 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.100478 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.116344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054092
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142747 3.884332
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.816113633350265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5898 %
Double Excitation Contribution : 8.4102 %
||T1||/||T2|| : 3.3001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.895914 |
| 1 1 | 3 1 | 3 | | 0.296335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.105243 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.164620 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.123218 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.078270 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.112745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.191405
Printed all double excitations greater than 0.058001
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 141
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.281858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1298926049 3.5345575782
2 0.2226861025 6.0595970922
3 0.2818577623 7.6697398615
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.828967618163358
@@ 1 2 -7.736174120612371
@@ 1 3 -7.677002460806420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7919 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2081 %
||T1||/||T2|| : 9.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.888806 |
| 1 1 | 2 1 | 2 | | -0.313706 |
| 1 1 | 3 1 | 3 | | 0.272572 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055042 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050987 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040119 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4750 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5250 %
||T1||/||T2|| : 8.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.252218 |
| 1 1 | 2 1 | 2 | | 0.918244 |
| 1 1 | 3 1 | 3 | | 0.226036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044765 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.043852 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1114 %
||T1||/||T2|| : 6.8090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.334654 |
| 1 1 | 3 1 | 3 | | 0.917293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040129 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055354 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074081 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.059658 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.042881 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.057685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197877
Printed all double excitations greater than 0.029061
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= 0.281858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129893 3.534558
2 0.222686 6.059597
3 0.281858 7.669740
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 -7.677002460806420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7919 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2081 %
||T1||/||T2|| : 9.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.888806 |
| 1 1 | 2 1 | 2 | | -0.313706 |
| 1 1 | 3 1 | 3 | | 0.272572 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055042 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050987 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040119 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4750 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5250 %
||T1||/||T2|| : 8.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.252218 |
| 1 1 | 2 1 | 2 | | 0.918244 |
| 1 1 | 3 1 | 3 | | 0.226036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044765 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.043852 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8886 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1114 %
||T1||/||T2|| : 6.8090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.334654 |
| 1 1 | 3 1 | 3 | | 0.917293 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040129 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055354 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074081 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.059658 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.042881 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.057685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197877
Printed all double excitations greater than 0.029061
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= 0.222686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129893 3.534558
2 0.222686 6.059597
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 -7.736174120612371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7919 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2081 %
||T1||/||T2|| : 9.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.888806 |
| 1 1 | 2 1 | 2 | | -0.313706 |
| 1 1 | 3 1 | 3 | | 0.272572 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055042 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050987 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040119 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4750 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5250 %
||T1||/||T2|| : 8.0359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.252218 |
| 1 1 | 2 1 | 2 | | 0.918244 |
| 1 1 | 3 1 | 3 | | 0.226036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074420 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044765 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.043852 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198469
Printed all double excitations greater than 0.024698
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129893 3.534558
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.828967618163358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7919 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2081 %
||T1||/||T2|| : 9.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.888806 |
| 1 1 | 2 1 | 2 | | -0.313706 |
| 1 1 | 3 1 | 3 | | 0.272572 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055042 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050987 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.040119 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.052582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021983
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.451612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1816357951 4.9425614077
2 0.2874839601 7.8228364913
3 0.4516119061 12.2889850909
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.777224427934445
@@ 2 2 -7.671376263015711
@@ 2 3 -7.507248316963913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8791 %
Double Excitation Contribution : 9.1209 %
||T1||/||T2|| : 3.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.869748 |
| 2 1 | 2 1 | 2 | | -0.386890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190661
Printed all double excitations greater than 0.060402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7113 %
Double Excitation Contribution : 8.2887 %
||T1||/||T2|| : 3.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.392646 |
| 2 1 | 2 1 | 2 | | 0.872954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7688 %
Double Excitation Contribution : 8.2312 %
||T1||/||T2|| : 3.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.955834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097004 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.160180 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.118584 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.106360 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.132058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191592
Printed all double excitations greater than 0.057380
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= 0.451612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181636 4.942561
2 0.287484 7.822836
3 0.451612 12.288985
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 -7.507248316963913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8791 %
Double Excitation Contribution : 9.1209 %
||T1||/||T2|| : 3.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.869748 |
| 2 1 | 2 1 | 2 | | -0.386890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190661
Printed all double excitations greater than 0.060402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7113 %
Double Excitation Contribution : 8.2887 %
||T1||/||T2|| : 3.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.392646 |
| 2 1 | 2 1 | 2 | | 0.872954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7688 %
Double Excitation Contribution : 8.2312 %
||T1||/||T2|| : 3.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.955834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097004 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.160180 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.118584 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.106360 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.132058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191592
Printed all double excitations greater than 0.057380
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= 0.287484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181636 4.942561
2 0.287484 7.822836
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.671376263015711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8791 %
Double Excitation Contribution : 9.1209 %
||T1||/||T2|| : 3.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.869748 |
| 2 1 | 2 1 | 2 | | -0.386890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190661
Printed all double excitations greater than 0.060402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7113 %
Double Excitation Contribution : 8.2887 %
||T1||/||T2|| : 3.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.392646 |
| 2 1 | 2 1 | 2 | | 0.872954 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057580
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181636 4.942561
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.777224427934445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8791 %
Double Excitation Contribution : 9.1209 %
||T1||/||T2|| : 3.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.869748 |
| 2 1 | 2 1 | 2 | | -0.386890 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190661
Printed all double excitations greater than 0.060402
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.410657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1626691233 4.4264520135
2 0.2737185399 7.4482603558
3 0.4106572488 11.1745521754
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.796191099759558
@@ 2 2 -7.685141683128133
@@ 2 3 -7.548202974283709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4202 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5798 %
||T1||/||T2|| : 7.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.824415 |
| 2 1 | 2 1 | 2 | | -0.520000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0558 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9442 %
||T1||/||T2|| : 7.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.534992 |
| 2 1 | 2 1 | 2 | | 0.815473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2123 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7877 %
||T1||/||T2|| : 7.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.224884 |
| 2 1 | 3 1 | 3 | | 0.962329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028714 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057621 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069413 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051569 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.034531 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026741
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= 0.410657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162669 4.426452
2 0.273719 7.448260
3 0.410657 11.174552
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 -7.548202974283709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4202 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5798 %
||T1||/||T2|| : 7.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.824415 |
| 2 1 | 2 1 | 2 | | -0.520000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0558 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9442 %
||T1||/||T2|| : 7.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.534992 |
| 2 1 | 2 1 | 2 | | 0.815473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2123 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7877 %
||T1||/||T2|| : 7.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.224884 |
| 2 1 | 3 1 | 3 | | 0.962329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028714 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057621 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069413 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051569 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.034531 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026741
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= 0.273719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162669 4.426452
2 0.273719 7.448260
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 -7.685141683128133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4202 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5798 %
||T1||/||T2|| : 7.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.824415 |
| 2 1 | 2 1 | 2 | | -0.520000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0558 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9442 %
||T1||/||T2|| : 7.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.534992 |
| 2 1 | 2 1 | 2 | | 0.815473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027887
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162669 4.426452
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 -7.796191099759558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4202 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5798 %
||T1||/||T2|| : 7.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.824415 |
| 2 1 | 2 1 | 2 | | -0.520000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025138
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.451612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1816357951 4.9425614077
2 0.2874839601 7.8228364913
3 0.4516119061 12.2889850909
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.777224427934445
@@ 3 2 -7.671376263015710
@@ 3 3 -7.507248316963913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8791 %
Double Excitation Contribution : 9.1209 %
||T1||/||T2|| : 3.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.869748 |
| 3 1 | 2 1 | 2 | | -0.386890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190661
Printed all double excitations greater than 0.060402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7113 %
Double Excitation Contribution : 8.2887 %
||T1||/||T2|| : 3.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.392646 |
| 3 1 | 2 1 | 2 | | 0.872954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7688 %
Double Excitation Contribution : 8.2312 %
||T1||/||T2|| : 3.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.955834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097004 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.160180 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.118584 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.106360 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.132058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191592
Printed all double excitations greater than 0.057380
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= 0.451612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181636 4.942561
2 0.287484 7.822836
3 0.451612 12.288985
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 -7.507248316963913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8791 %
Double Excitation Contribution : 9.1209 %
||T1||/||T2|| : 3.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.869748 |
| 3 1 | 2 1 | 2 | | -0.386890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190661
Printed all double excitations greater than 0.060402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7113 %
Double Excitation Contribution : 8.2887 %
||T1||/||T2|| : 3.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.392646 |
| 3 1 | 2 1 | 2 | | 0.872954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7688 %
Double Excitation Contribution : 8.2312 %
||T1||/||T2|| : 3.3390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.955834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097004 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.160180 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.118584 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.106360 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.132058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.191592
Printed all double excitations greater than 0.057380
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= 0.287484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181636 4.942561
2 0.287484 7.822836
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.671376263015710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8791 %
Double Excitation Contribution : 9.1209 %
||T1||/||T2|| : 3.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.869748 |
| 3 1 | 2 1 | 2 | | -0.386890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190661
Printed all double excitations greater than 0.060402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7113 %
Double Excitation Contribution : 8.2887 %
||T1||/||T2|| : 3.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.392646 |
| 3 1 | 2 1 | 2 | | 0.872954 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076947 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.110039 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.134603 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.127658 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.069780 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.112903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057580
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181636 4.942561
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.777224427934445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8791 %
Double Excitation Contribution : 9.1209 %
||T1||/||T2|| : 3.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.869748 |
| 3 1 | 2 1 | 2 | | -0.386890 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110971 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.154343 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.116376 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.089515 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.116553 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067891 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.190661
Printed all double excitations greater than 0.060402
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.410657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1626691233 4.4264520135
2 0.2737185399 7.4482603558
3 0.4106572488 11.1745521754
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.796191099759558
@@ 3 2 -7.685141683128133
@@ 3 3 -7.548202974283708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4202 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5798 %
||T1||/||T2|| : 7.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.824415 |
| 3 1 | 2 1 | 2 | | -0.520000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0558 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9442 %
||T1||/||T2|| : 7.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.534992 |
| 3 1 | 2 1 | 2 | | 0.815473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2123 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7877 %
||T1||/||T2|| : 7.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.224884 |
| 3 1 | 3 1 | 3 | | 0.962329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028714 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057621 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069413 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051569 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.034531 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026741
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= 0.410657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162669 4.426452
2 0.273719 7.448260
3 0.410657 11.174552
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 -7.548202974283708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4202 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5798 %
||T1||/||T2|| : 7.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.824415 |
| 3 1 | 2 1 | 2 | | -0.520000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0558 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9442 %
||T1||/||T2|| : 7.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.534992 |
| 3 1 | 2 1 | 2 | | 0.815473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2123 %
Double Excitation Contribution (+/-): 0.0000 % / 1.7877 %
||T1||/||T2|| : 7.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.224884 |
| 3 1 | 3 1 | 3 | | 0.962329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028714 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057621 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069413 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051569 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.034531 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026741
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= 0.273719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162669 4.426452
2 0.273719 7.448260
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 -7.685141683128133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4202 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5798 %
||T1||/||T2|| : 7.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.824415 |
| 3 1 | 2 1 | 2 | | -0.520000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0558 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9442 %
||T1||/||T2|| : 7.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.534992 |
| 3 1 | 2 1 | 2 | | 0.815473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033916 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050168 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036518 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.033406 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040547 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.044462 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.063462 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.044837 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.033464 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027887
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162669 4.426452
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 -7.796191099759558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4202 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5798 %
||T1||/||T2|| : 7.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.824415 |
| 3 1 | 2 1 | 2 | | -0.520000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043669 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.064386 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.046659 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038913 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.050262 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031532 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025138
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 26
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.710520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4345470948 11.8246279539
2 0.6075566748 16.5324581060
3 0.7105201937 19.3342379803
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.524313128270903
@@ 4 2 -7.351303548320553
@@ 4 3 -7.248340029348301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1496 %
Double Excitation Contribution : 10.8504 %
||T1||/||T2|| : 2.8664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071651 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.071651 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.091920 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.066487 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.066487 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107041 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149731 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.119595 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.084653 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.116037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.944191
Printed all double excitations greater than 0.065880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4278 %
Double Excitation Contribution : 98.5722 %
||T1||/||T2|| : 0.1204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.119490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.487556 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.458025 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.226963 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.458025 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.324042 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.226963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.023898
Printed all double excitations greater than 0.198567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.638795 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.289140 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.638795 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.289140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
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= 0.710520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434547 11.824628
2 0.607557 16.532458
3 0.710520 19.334238
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 -7.248340029348301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1496 %
Double Excitation Contribution : 10.8504 %
||T1||/||T2|| : 2.8664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071651 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.071651 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.091920 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.066487 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.066487 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107041 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149731 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.119595 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.084653 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.116037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.944191
Printed all double excitations greater than 0.065880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4278 %
Double Excitation Contribution : 98.5722 %
||T1||/||T2|| : 0.1204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.119490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.487556 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.458025 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.226963 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.458025 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.324042 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.226963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.119490
Printed all double excitations greater than 0.198567
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.638795 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.289140 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.638795 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.289140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
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= 0.607557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434547 11.824628
2 0.607557 16.532458
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.351303548320553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1496 %
Double Excitation Contribution : 10.8504 %
||T1||/||T2|| : 2.8664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071651 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.071651 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.091920 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.066487 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.066487 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107041 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149731 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.119595 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.084653 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.116037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.944191
Printed all double excitations greater than 0.065880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4278 %
Double Excitation Contribution : 98.5722 %
||T1||/||T2|| : 0.1204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.119490 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.487556 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.458025 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.226963 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.458025 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.324042 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.226963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.119490
Printed all double excitations greater than 0.198567
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.434547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.434547 11.824628
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.524313128270904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1496 %
Double Excitation Contribution : 10.8504 %
||T1||/||T2|| : 2.8664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.944191 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.071651 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.071651 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.091920 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.066487 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.066487 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.107041 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149731 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.119595 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.084653 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.116037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.944191
Printed all double excitations greater than 0.065880
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.715495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4356920672 11.8557842365
2 0.5881503206 16.0043843478
3 0.7154954758 19.4696222929
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.523168155917532
@@ 4 2 -7.370709902442092
@@ 4 3 -7.243364747255085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0207 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9793 %
||T1||/||T2|| : 7.0372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057166 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079190 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.062050 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.043485 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.061203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.472077 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.460011 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.241995 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.460005 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.370884 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.203571 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242001 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.203565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2248 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7752 %
||T1||/||T2|| : 0.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.047416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.637124 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.285752 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.637122 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.285761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009483
Printed all double excitations greater than 0.199775
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= 0.715495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435692 11.855784
2 0.588150 16.004384
3 0.715495 19.469622
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 -7.243364747255085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0207 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9793 %
||T1||/||T2|| : 7.0372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057166 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079190 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.062050 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.043485 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.061203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.472077 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.460011 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.241995 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.460005 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.370884 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.203571 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242001 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.203565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.001000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2248 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7752 %
||T1||/||T2|| : 0.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | -0.047416 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.637124 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.285752 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.637122 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.285761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009483
Printed all double excitations greater than 0.199775
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= 0.588150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435692 11.855784
2 0.588150 16.004384
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.370709902442092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0207 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9793 %
||T1||/||T2|| : 7.0372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057166 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079190 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.062050 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.043485 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.061203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.472077 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.460011 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.241995 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.460005 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.370884 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.203571 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.242001 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.203565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
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= 0.435692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435692 11.855784
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.523168155917531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0207 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9793 %
||T1||/||T2|| : 7.0372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.990054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057166 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079190 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.062050 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.043485 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.061203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198011
Printed all double excitations greater than 0.028138
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9255476995
Total MP2 energy: -7.9496839755
Total CC2 energy: -7.9497516209
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1516276 | 4.12600 | 33278.418 | 96.56 |
| ^1A1 | 2 | 0.2568076 | 6.98809 | 56362.749 | 97.09 |
| ^1A1 | 3 | 0.2889264 | 7.86209 | 63412.013 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1323729 | 3.60205 | 29052.483 | 99.52 |
| ^3A1 | 2 | 0.2265181 | 6.16387 | 49714.966 | 99.37 |
| ^3A1 | 3 | 0.2887957 | 7.85853 | 63383.329 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1907421 | 5.19036 | 41863.054 | 95.76 |
| ^1B1 | 2 | 0.2952868 | 8.03516 | 64807.958 | 96.34 |
| ^1B1 | 3 | 0.4617669 | 12.56532 | 101346.118 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1672254 | 4.55043 | 36701.732 | 99.49 |
| ^3B1 | 2 | 0.2795397 | 7.60666 | 61351.883 | 99.18 |
| ^3B1 | 3 | 0.4169744 | 11.34645 | 91515.309 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1907421 | 5.19036 | 41863.054 | 95.76 |
| ^1B2 | 2 | 0.2952868 | 8.03516 | 64807.958 | 96.34 |
| ^1B2 | 3 | 0.4617669 | 12.56532 | 101346.118 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1672254 | 4.55043 | 36701.732 | 99.49 |
| ^3B2 | 2 | 0.2795397 | 7.60666 | 61351.883 | 99.18 |
| ^3B2 | 3 | 0.4169744 | 11.34645 | 91515.309 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4473932 | 12.17419 | 98191.464 | 95.62 |
| ^1A2 | 2 | 0.7348920 | 19.99743 | 161290.149 | 0.18 |
| ^1A2 | 3 | 0.8732800 | 23.76316 | 191662.810 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4447147 | 12.10130 | 97603.596 | 99.43 |
| ^3A2 | 2 | 0.7343137 | 19.98169 | 161163.235 | 0.00 |
| ^3A2 | 3 | 0.8732813 | 23.76319 | 191663.081 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7981239899
2 ^1A1 -7.6929440371
3 ^1A1 -7.6608252291
1 ^3A1 -7.8173787690
2 ^3A1 -7.7232335675
3 ^3A1 -7.6609559229
1 ^1B1 -7.7590095125
2 ^1B1 -7.6544648361
3 ^1B1 -7.4879847266
1 ^3B1 -7.7825262231
2 ^3B1 -7.6702118728
3 ^3B1 -7.5327771888
1 ^1B2 -7.7590095125
2 ^1B2 -7.6544648361
3 ^1B2 -7.4879847266
1 ^3B2 -7.7825262231
2 ^3B2 -7.6702118728
3 ^3B2 -7.5327771888
1 ^1A2 -7.5023583863
2 ^1A2 -7.2148596228
3 ^1A2 -7.0764715928
1 ^3A2 -7.5050369100
2 ^3A2 -7.2154378846
3 ^3A2 -7.0764703587
Total SCF energy: -7.9255476995
Total RSTAR energy: -7.9497516209
Total CCSD energy: -7.9588602192
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1427466 | 3.88433 | 31329.254 | 91.59 |
| ^1A1 | 2 | 0.2471246 | 6.72460 | 54237.578 | 92.69 |
| ^1A1 | 3 | 0.2824625 | 7.68620 | 61993.360 | 92.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1298926 | 3.53456 | 28508.131 | 98.79 |
| ^3A1 | 2 | 0.2226861 | 6.05960 | 48873.949 | 98.48 |
| ^3A1 | 3 | 0.2818578 | 7.66974 | 61860.628 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1816358 | 4.94256 | 39864.448 | 90.88 |
| ^1B1 | 2 | 0.2874840 | 7.82284 | 63095.435 | 91.71 |
| ^1B1 | 3 | 0.4516119 | 12.28899 | 99117.355 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1626691 | 4.42645 | 35701.745 | 98.42 |
| ^3B1 | 2 | 0.2737185 | 7.44826 | 60074.275 | 98.06 |
| ^3B1 | 3 | 0.4106572 | 11.17455 | 90128.847 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1816358 | 4.94256 | 39864.448 | 90.88 |
| ^1B2 | 2 | 0.2874840 | 7.82284 | 63095.435 | 91.71 |
| ^1B2 | 3 | 0.4516119 | 12.28899 | 99117.355 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1626691 | 4.42645 | 35701.745 | 98.42 |
| ^3B2 | 2 | 0.2737185 | 7.44826 | 60074.275 | 98.06 |
| ^3B2 | 3 | 0.4106572 | 11.17455 | 90128.847 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4345471 | 11.82463 | 95372.062 | 89.15 |
| ^1A2 | 2 | 0.6075567 | 16.53246 | 133343.275 | 1.43 |
| ^1A2 | 3 | 0.7105202 | 19.33424 | 155941.155 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4356921 | 11.85578 | 95623.355 | 98.02 |
| ^3A2 | 2 | 0.5881503 | 16.00438 | 129084.073 | 0.00 |
| ^3A2 | 3 | 0.7154955 | 19.46962 | 157033.104 | 0.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8161136335
2 ^1A1 -7.7117356269
3 ^1A1 -7.6763976846
1 ^3A1 -7.8289676149
2 ^3A1 -7.7361741217
3 ^3A1 -7.6770024586
1 ^1B1 -7.7772244263
2 ^1B1 -7.6713762616
3 ^1B1 -7.5072483152
1 ^3B1 -7.7961910979
2 ^3B1 -7.6851416807
3 ^3B1 -7.5482029728
1 ^1B2 -7.7772244263
2 ^1B2 -7.6713762616
3 ^1B2 -7.5072483152
1 ^3B2 -7.7961910979
2 ^3B2 -7.6851416807
3 ^3B2 -7.5482029728
1 ^1A2 -7.5243131268
2 ^1A2 -7.3513035482
3 ^1A2 -7.2483400293
1 ^3A2 -7.5231681540
2 ^3A2 -7.3707099024
3 ^3A2 -7.2433647473
Total SCF energy: -7.9255476995
Total RSTAR energy: -7.9588602192
Total CC3 energy: -7.9588602231
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1427466 | 3.88433 | 31329.255 | 91.59 |
| ^1A1 | 2 | 0.2471246 | 6.72460 | 54237.578 | 92.69 |
| ^1A1 | 3 | 0.2824625 | 7.68620 | 61993.361 | 92.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1298926 | 3.53456 | 28508.131 | 98.79 |
| ^3A1 | 2 | 0.2226861 | 6.05960 | 48873.950 | 98.48 |
| ^3A1 | 3 | 0.2818578 | 7.66974 | 61860.628 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1816358 | 4.94256 | 39864.449 | 90.88 |
| ^1B1 | 2 | 0.2874840 | 7.82284 | 63095.436 | 91.71 |
| ^1B1 | 3 | 0.4516119 | 12.28899 | 99117.356 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1626691 | 4.42645 | 35701.746 | 98.42 |
| ^3B1 | 2 | 0.2737185 | 7.44826 | 60074.275 | 98.06 |
| ^3B1 | 3 | 0.4106572 | 11.17455 | 90128.847 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1816358 | 4.94256 | 39864.449 | 90.88 |
| ^1B2 | 2 | 0.2874840 | 7.82284 | 63095.436 | 91.71 |
| ^1B2 | 3 | 0.4516119 | 12.28899 | 99117.356 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1626691 | 4.42645 | 35701.746 | 98.42 |
| ^3B2 | 2 | 0.2737185 | 7.44826 | 60074.275 | 98.06 |
| ^3B2 | 3 | 0.4106572 | 11.17455 | 90128.847 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4345471 | 11.82463 | 95372.063 | 89.15 |
| ^1A2 | 2 | 0.6075567 | 16.53246 | 133343.276 | 1.43 |
| ^1A2 | 3 | 0.7105202 | 19.33424 | 155941.156 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4356921 | 11.85578 | 95623.355 | 98.02 |
| ^3A2 | 2 | 0.5881503 | 16.00438 | 129084.074 | 0.00 |
| ^3A2 | 3 | 0.7154955 | 19.46962 | 157033.104 | 0.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8161136334
2 ^1A1 -7.7117356328
3 ^1A1 -7.6763976859
1 ^3A1 -7.8289676182
2 ^3A1 -7.7361741206
3 ^3A1 -7.6770024608
1 ^1B1 -7.7772244279
2 ^1B1 -7.6713762630
3 ^1B1 -7.5072483170
1 ^3B1 -7.7961910998
2 ^3B1 -7.6851416831
3 ^3B1 -7.5482029743
1 ^1B2 -7.7772244279
2 ^1B2 -7.6713762630
3 ^1B2 -7.5072483170
1 ^3B2 -7.7961910998
2 ^3B2 -7.6851416831
3 ^3B2 -7.5482029743
1 ^1A2 -7.5243131283
2 ^1A2 -7.3513035483
3 ^1A2 -7.2483400293
1 ^3A2 -7.5231681559
2 ^3A2 -7.3707099024
3 ^3A2 -7.2433647473
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 115.965 16.732
Date and time (Linux) : Wed Oct 9 17:21:46 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 56 seconds
Total wall time used in DALTON: 16.78 seconds
Date and time (Linux) : Wed Oct 9 17:21:46 2019
Host name : nazare086.cluster
Reference in New Issue Copy Permalink