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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 17:21:24 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-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 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
3 : 0.00000000 0.00000000 -0.25120796 Isotope 1
1 : 0.00000000 0.00000000 1.74879204 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 -0.2512079643
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.7487920357
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 : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.987087 0.000000 1.000000 0.000000
IC 0.987087 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 511990.19 MHz ( 17.078155 cm-1)
@ Nuclear repulsion energy : 1.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.99516814 2.52946495 8.43738688
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: 0.02 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.513478 -0.562599 -0.161722 -0.066201
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 17:21:24 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 4
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 20 | 11 4 4 1
@ Number of basis functions 20 | 11 4 4 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -7.88061827570 4.77D-01 -7.88D+00 2 0 0 0
Virial theorem: -V/T = 1.923968
@ MULPOP Li 0.59; H -0.59;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.90385593199 1.31D-01 -2.32D-02 2 0 0 0
Virial theorem: -V/T = 1.947266
@ MULPOP Li -0.02; H 0.02;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.90656551628 3.03D-02 -2.71D-03 2 0 0 0
Virial theorem: -V/T = 1.952575
@ MULPOP Li -0.18; H 0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.90694313416 7.89D-03 -3.78D-04 2 0 0 0
Virial theorem: -V/T = 1.953336
@ MULPOP Li -0.20; H 0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.90698057860 1.83D-03 -3.74D-05 2 0 0 0
Virial theorem: -V/T = 1.953495
@ MULPOP Li -0.20; H 0.20;
-----------------------------------------------------------------------------
@ 6 -7.90698279071 1.77D-04 -2.21D-06 2 0 0 0
Virial theorem: -V/T = 1.953534
@ MULPOP Li -0.20; H 0.20;
-----------------------------------------------------------------------------
@ 7 -7.90698280593 2.00D-05 -1.52D-08 2 0 0 0
Virial theorem: -V/T = 1.953543
@ MULPOP Li -0.20; H 0.20;
-----------------------------------------------------------------------------
@ 8 -7.90698280604 2.45D-06 -1.11D-10 2 0 0 0
Virial theorem: -V/T = 1.953543
@ MULPOP Li -0.20; H 0.20;
-----------------------------------------------------------------------------
@ 9 -7.90698280604 3.83D-07 -1.88D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.906982806045 3.83D-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 -2.43500521 -0.32188980 0.00786111 0.09448412 0.14880930
0.33257321 0.37646623 0.68131500 0.92597444 1.36447025
2.31700192
2 B1 0.04608154 0.18477533 0.37038462 1.80536677
3 B2 0.04608154 0.18477533 0.37038462 1.80536677
4 A2 0.37646623
E(LUMO) : 0.00786111 au (symmetry 1)
- E(HOMO) : -0.32188980 au (symmetry 1)
------------------------------------------
gap : 0.32975091 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.016 0.004
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.906982806045
@ Nuclear repulsion: 1.500000000000
@ Electronic energy: -9.406982806045
@ Final gradient norm: 0.000000382917
Date and time (Linux) : Wed Oct 9 17:21:24 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.9881 -0.0310 -0.0523 0.0374 -0.1143 -0.0794 0.0000
2 Li :s -0.0189 0.5016 0.0466 0.1044 -0.6427 -0.2145 0.0000
3 Li :s -0.0003 0.0302 0.8830 -0.7768 1.4523 0.3361 -0.0000
4 Li :pz -0.0175 0.4352 -0.1109 0.4341 1.0186 -0.2885 0.0000
5 Li :pz 0.0043 -0.0503 -0.5150 -1.0584 -0.4171 0.1901 0.0000
6 Li :dxx 0.0018 -0.0263 -0.0379 0.0089 -0.1593 -0.3338 -0.5000
7 Li :dyy 0.0018 -0.0263 -0.0379 0.0089 -0.1593 -0.3338 0.5000
8 Li :dzz -0.0023 0.0371 0.0186 0.0351 -0.1252 0.4687 0.0000
9 H :s 0.0281 0.7975 -0.1422 0.1655 -0.0520 0.1787 -0.0000
10 H :s 0.0049 -0.4033 -0.1377 0.1964 -0.5371 -0.1512 -0.0000
11 H :pz -0.0017 -0.0291 0.0153 -0.0115 0.0543 -0.0160 -0.0000
Orbital 8 9 10 11
1 Li :s 0.4450 0.2349 -2.8092 3.8581
2 Li :s 2.4424 1.5020 -7.0445 8.8643
3 Li :s 0.5632 0.0972 0.8015 -0.7882
4 Li :pz -0.5726 0.0037 -3.4255 3.7856
5 Li :pz 0.2190 -0.2933 0.4155 -0.4889
6 Li :dxx -0.7478 -0.6415 0.9897 -1.2580
7 Li :dyy -0.7478 -0.6415 0.9897 -1.2580
8 Li :dzz -1.0444 -0.5277 -0.2661 -0.2050
9 H :s 0.9133 -2.3073 0.6921 -0.2174
10 H :s -0.4464 2.9205 5.0236 -6.1900
11 H :pz 0.0099 0.1677 0.5263 1.0680
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0527 -1.2746 0.1323 -0.3722
2 Li :px 0.9639 0.8476 -0.0382 0.1491
3 Li :dxz -0.0517 0.0969 1.0006 -0.3450
4 H :px 0.0122 -0.0035 -0.0199 1.1047
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0527 -1.2746 0.1323 -0.3722
2 Li :py 0.9639 0.8476 -0.0382 0.1491
3 Li :dyz -0.0517 0.0969 1.0006 -0.3450
4 H :py 0.0122 -0.0035 -0.0199 1.1047
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.04 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:24 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4350
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 : -7.9313332668544172
Iter. 1: Coupled cluster CC2 energy : -7.9313324119516988
Iter. 2: Coupled cluster CC2 energy : -7.9313919385436984
Iter. 3: Coupled cluster CC2 energy : -7.9313987078233446
Iter. 4: Coupled cluster CC2 energy : -7.9313973872171344
Iter. 5: Coupled cluster CC2 energy : -7.9313975584687046
Iter. 6: Coupled cluster CC2 energy : -7.9313975734858992
Iter. 7: Coupled cluster CC2 energy : -7.9313975751054953
CC2 energy converged to within 0.10D-07 is -7.931397575105
Final 2-norm of the CC vector function: 9.65945758D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9069828060
Total MP2 energy: -7.9313332669
Total CC2 energy: -7.9313975751
+--------------------------------------------+
! 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 0.1508123930 4.1038139693
2 0.2564352543 6.9779582301
3 0.2877618930 7.8303994309
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.780585182115614
@@ 1 2 -7.674962320793807
@@ 1 3 -7.643635682124683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6079 %
Double Excitation Contribution : 3.3921 %
||T1||/||T2|| : 5.3367
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 | | 0.920352 |
| 1 1 | 3 1 | 3 | | -0.308189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079823 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.107645 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.077064 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.049544 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.054948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0424 %
Double Excitation Contribution : 2.9576 %
||T1||/||T2|| : 5.7281
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 | | 0.966799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050528 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115842 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.054170 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.059621 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.055805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197020
Printed all double excitations greater than 0.034396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1987 %
Double Excitation Contribution : 3.8013 %
||T1||/||T2|| : 5.0306
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 | | 0.322585 |
| 1 1 | 3 1 | 3 | | 0.914401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.039449 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044386 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.086978 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.102336 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.078490 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.049256 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.061624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038994
--------------------------
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 0.1314288555 3.5763610819
2 0.2262921915 6.1577237670
3 0.2875212825 7.8238520868
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.799968719655473
@@ 1 2 -7.705105383593120
@@ 1 3 -7.643876292598171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5192 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4808 %
||T1||/||T2|| : 14.3863
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 | | 0.877944 |
| 1 1 | 2 1 | 2 | | -0.348116 |
| 1 1 | 3 1 | 3 | | -0.270674 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035608 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035120 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.024348 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.028579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3620 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6380 %
||T1||/||T2|| : 12.4799
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 | | 0.304722 |
| 1 1 | 2 1 | 2 | | 0.903331 |
| 1 1 | 3 1 | 3 | | -0.235460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052809 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.016884 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026285 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.032040 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.030688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0979 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9021 %
||T1||/||T2|| : 10.4812
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 | | 0.339947 |
| 1 1 | 3 1 | 3 | | 0.922774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036981 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.034540 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.048927 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.038712 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.027192 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.029201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018995
*******************************************************************************
--------------------------
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 0.1905732160 5.1857610005
2 0.2948648188 8.0236798741
3 0.4618368215 12.5672191908
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.740824359111651
@@ 2 2 -7.636532756315243
@@ 2 3 -7.469560753653932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7786 %
Double Excitation Contribution : 4.2214 %
||T1||/||T2|| : 4.7633
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 | | 0.896658 |
| 2 1 | 2 1 | 2 | | -0.389659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088150 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112982 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081986 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059424 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.060336 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3580 %
Double Excitation Contribution : 3.6420 %
||T1||/||T2|| : 5.1436
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 | | 0.387976 |
| 2 1 | 2 1 | 2 | | 0.901324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040827 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070475 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071390 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.081500 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.085123 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.040305 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.061673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5672 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 | | 0.984127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.036661 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.036787 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.053259 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084529 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.067221 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.066506 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.068305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
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 0.1662884785 4.5249396771
2 0.2787168755 7.5842719855
3 0.4175684331 11.3626150674
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.765109096644411
@@ 2 2 -7.652680699589460
@@ 2 3 -7.513829141993614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4936 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5064 %
||T1||/||T2|| : 14.0173
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 | | 0.813605 |
| 2 1 | 2 1 | 2 | | -0.542614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025680 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039482 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027091 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.024008 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.025405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1712 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8288 %
||T1||/||T2|| : 10.9387
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 | | 0.564320 |
| 2 1 | 2 1 | 2 | | 0.801179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028710 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041768 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026927 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.023715 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022154 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027270 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.037973 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.025431 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.020158 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.021729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4279 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5721 %
||T1||/||T2|| : 13.1833
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 | | 0.247844 |
| 2 1 | 3 1 | 3 | | 0.962736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.018743 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017679 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031775 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037867 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030495 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.020148 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.015127
*******************************************************************************
--------------------------
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 0.1905732160 5.1857610005
2 0.2948648188 8.0236798741
3 0.4618368215 12.5672191908
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.740824359111651
@@ 3 2 -7.636532756315244
@@ 3 3 -7.469560753653931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7786 %
Double Excitation Contribution : 4.2214 %
||T1||/||T2|| : 4.7633
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 | | 0.896658 |
| 3 1 | 2 1 | 2 | | -0.389659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.088150 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.112982 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081986 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059424 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.060336 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3580 %
Double Excitation Contribution : 3.6420 %
||T1||/||T2|| : 5.1436
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 | | 0.387976 |
| 3 1 | 2 1 | 2 | | 0.901324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040827 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070475 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.071390 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.081500 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.085123 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.040305 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.061673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5672 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 | | 0.984127 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.036661 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.036787 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.053259 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084529 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.067221 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.066506 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.068305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
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 0.1662884785 4.5249396771
2 0.2787168755 7.5842719855
3 0.4175684331 11.3626150674
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.765109096644411
@@ 3 2 -7.652680699589461
@@ 3 3 -7.513829141993614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4936 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5064 %
||T1||/||T2|| : 14.0173
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 | | 0.813605 |
| 3 1 | 2 1 | 2 | | -0.542614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025680 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039482 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027091 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.024008 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.025405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1712 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8288 %
||T1||/||T2|| : 10.9387
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 | | 0.564320 |
| 3 1 | 2 1 | 2 | | 0.801179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028710 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041768 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026927 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.023715 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022154 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027270 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.037973 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.025431 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.020158 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.021729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4279 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5721 %
||T1||/||T2|| : 13.1833
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 | | 0.247844 |
| 3 1 | 3 1 | 3 | | 0.962736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.018743 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.017679 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031775 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037867 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030495 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.020148 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.015127
*******************************************************************************
--------------------------
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 0.4470080279 12.1637071924
2 0.7365132661 20.0415454605
3 0.8746364610 23.8000687841
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.484389547194677
@@ 4 2 -7.194884308971277
@@ 4 3 -7.056761114111880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6366 %
Double Excitation Contribution : 4.3634 %
||T1||/||T2|| : 4.6816
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 | | 0.977940 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045519 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043541 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043541 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.057395 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.078644 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.094417 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.093570 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.054782 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.061842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.977940
Printed all double excitations greater than 0.041778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1796 %
Double Excitation Contribution : 99.8204 %
||T1||/||T2|| : 0.0424
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 | | 0.042384 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.042384
Printed all double excitations greater than 0.199820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8001 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 0.4441717029 12.0865268639
2 0.7359426688 20.0260187160
3 0.8746379964 23.8001105636
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.487225872165855
@@ 4 2 -7.195454906349099
@@ 4 3 -7.056759578746242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4309 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5691 %
||T1||/||T2|| : 13.2175
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 | | 0.997150 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.030644 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.042339 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.034655 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.024781 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.030331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9999
Printed all single excitations greater than 0.199430
Printed all double excitations greater than 0.015088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0260 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 : 23.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0015 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9985 %
||T1||/||T2|| : 0.0038
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 | | -0.003812 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000762
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 : -7.9313975751054953
Iter. 1: Coupled cluster CCSD energy : -7.9378017142292077
Iter. 2: Coupled cluster CCSD energy : -7.9405575041987708
Iter. 3: Coupled cluster CCSD energy : -7.9406580297576150
Iter. 4: Coupled cluster CCSD energy : -7.9407059043160304
Iter. 5: Coupled cluster CCSD energy : -7.9407030563572114
Iter. 6: Coupled cluster CCSD energy : -7.9407027541979698
Iter. 7: Coupled cluster CCSD energy : -7.9407047536887267
Iter. 8: Coupled cluster CCSD energy : -7.9407051387958862
Iter. 9: Coupled cluster CCSD energy : -7.9407050412044757
Iter. 10: Coupled cluster CCSD energy : -7.9407049862426469
Iter. 11: Coupled cluster CCSD energy : -7.9407049842681214
CCSD energy converged to within 0.10D-07 is -7.940704984268
Final 2-norm of the CC vector function: 2.58626480D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9069828060
Total RSTAR energy: -7.9313975751
Total CCSD energy: -7.9407049843
+--------------------------------------------+
! 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 0.1419706625 3.8632182445
2 0.2466242095 6.7109861192
3 0.2813168236 7.6550201704
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.798734321742067
@@ 1 2 -7.694080774805897
@@ 1 3 -7.659388160717096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5934 %
Double Excitation Contribution : 8.4066 %
||T1||/||T2|| : 3.3008
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 | | 0.893204 |
| 1 1 | 3 1 | 3 | | -0.302597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104388 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163713 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121732 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.083940 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.111155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191409
Printed all double excitations greater than 0.057988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5627 %
Double Excitation Contribution : 7.4373 %
||T1||/||T2|| : 3.5279
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 | | 0.938394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087142 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162386 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097308 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.107561 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192419
Printed all double excitations greater than 0.054543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0802 %
Double Excitation Contribution : 7.9198 %
||T1||/||T2|| : 3.4098
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 | | 0.325469 |
| 1 1 | 3 1 | 3 | | 0.888229 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.101313 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147160 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.117889 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.087230 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.112895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.191917
Printed all double excitations greater than 0.056284
--------------------------
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 0.1290792430 3.5124248758
2 0.2223429180 6.0502585682
3 0.2806408369 7.6366256391
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.811625741233067
@@ 1 2 -7.718362066261760
@@ 1 3 -7.660064147322642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2087 %
||T1||/||T2|| : 9.0408
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 | | 0.885906 |
| 1 1 | 2 1 | 2 | | -0.316560 |
| 1 1 | 3 1 | 3 | | -0.278971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054392 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050272 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.042778 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4427 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5573 %
||T1||/||T2|| : 7.9507
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 | | 0.252397 |
| 1 1 | 2 1 | 2 | | 0.916538 |
| 1 1 | 3 1 | 3 | | -0.230700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074464 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024970 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044635 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.046725 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8804 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1196 %
||T1||/||T2|| : 6.7955
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 | | 0.342187 |
| 1 1 | 3 1 | 3 | | 0.913815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040835 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055072 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.073427 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058653 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.045845 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.056692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029118
*******************************************************************************
--------------------------
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 0.1814041482 4.9362579746
2 0.2871256239 7.8130856698
3 0.4514635948 12.2849493340
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.759300836043783
@@ 2 2 -7.653579360318890
@@ 2 3 -7.489241389500101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8249 %
Double Excitation Contribution : 9.1751 %
||T1||/||T2|| : 3.1463
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 | | 0.867164 |
| 2 1 | 2 1 | 2 | | -0.392143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6885 %
Double Excitation Contribution : 8.3115 %
||T1||/||T2|| : 3.3214
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 | | 0.397301 |
| 2 1 | 2 1 | 2 | | 0.870813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6563 %
Double Excitation Contribution : 8.3437 %
||T1||/||T2|| : 3.3144
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 | | 0.955377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097196 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.161080 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.116081 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.114124 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.131678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.191475
Printed all double excitations greater than 0.057771
*******************************************************************************
--------------------------
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 0.1618628351 4.4045117939
2 0.2729245742 7.4266554494
3 0.4112157346 11.1897493480
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.778842149215997
@@ 2 2 -7.667780410049700
@@ 2 3 -7.529489249646553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5782 %
||T1||/||T2|| : 7.8971
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 | | 0.818623 |
| 2 1 | 2 1 | 2 | | -0.529398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0396 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9604 %
||T1||/||T2|| : 7.0718
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 | | 0.543307 |
| 2 1 | 2 1 | 2 | | 0.810440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1970 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8030 %
||T1||/||T2|| : 7.3800
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 | | 0.222607 |
| 2 1 | 3 1 | 3 | | 0.962871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028354 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057810 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069576 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051222 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.037677 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026855
*******************************************************************************
--------------------------
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 0.1814041482 4.9362579746
2 0.2871256239 7.8130856698
3 0.4514635948 12.2849493340
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.759300836043784
@@ 3 2 -7.653579360318892
@@ 3 3 -7.489241389500102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8249 %
Double Excitation Contribution : 9.1751 %
||T1||/||T2|| : 3.1463
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 | | 0.867164 |
| 3 1 | 2 1 | 2 | | -0.392143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6885 %
Double Excitation Contribution : 8.3115 %
||T1||/||T2|| : 3.3214
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 | | 0.397301 |
| 3 1 | 2 1 | 2 | | 0.870813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6563 %
Double Excitation Contribution : 8.3437 %
||T1||/||T2|| : 3.3144
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 | | 0.955377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097196 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.161080 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.116081 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.114124 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.131678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.191475
Printed all double excitations greater than 0.057771
*******************************************************************************
--------------------------
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 0.1618628351 4.4045117939
2 0.2729245742 7.4266554494
3 0.4112157346 11.1897493480
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.778842149215998
@@ 3 2 -7.667780410049701
@@ 3 3 -7.529489249646553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5782 %
||T1||/||T2|| : 7.8971
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 | | 0.818623 |
| 3 1 | 2 1 | 2 | | -0.529398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0396 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9604 %
||T1||/||T2|| : 7.0718
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 | | 0.543307 |
| 3 1 | 2 1 | 2 | | 0.810440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1970 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8030 %
||T1||/||T2|| : 7.3800
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 | | 0.222607 |
| 3 1 | 3 1 | 3 | | 0.962871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028354 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057810 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069576 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051222 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.037677 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026855
*******************************************************************************
--------------------------
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 0.4339326004 11.8079067120
2 0.6055122287 16.4768258995
3 0.7098330327 19.3155393766
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.506772383820701
@@ 4 2 -7.335192755548675
@@ 4 3 -7.230871951610767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9792 %
Double Excitation Contribution : 11.0208 %
||T1||/||T2|| : 2.8414
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 | | 0.943288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073696 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.073696 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.096271 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.067645 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.067645 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106339 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149169 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.117591 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.091027 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.114743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.943288
Printed all double excitations greater than 0.066395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5434 %
Double Excitation Contribution : 98.4566 %
||T1||/||T2|| : 0.1252
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 | | -0.124235 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.475719 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.459971 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.220395 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.459971 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.339845 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.220395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.124235
Printed all double excitations greater than 0.198451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3155 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 | -0.641082 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.283871 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.641082 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.283870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
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 0.4352056398 11.8425478756
2 0.5856470093 15.9362657808
3 0.7148058843 19.4508575544
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.505499344442721
@@ 4 2 -7.355057974993464
@@ 4 3 -7.225899099924196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0143 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9857 %
||T1||/||T2|| : 7.0257
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 | | 0.990022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.056970 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079049 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061137 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.046892 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.060654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9363 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 | 0.460021 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.461805 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.235350 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.461802 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.387706 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205146 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.235353 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
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 : 19.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2308 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7692 %
||T1||/||T2|| : 0.0481
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 | | -0.048039 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.639388 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280498 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.639388 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.280504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.048039
Printed all double excitations greater than 0.199769
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 : -7.9407049842681214
Iter. 1: Coupled cluster CC3 energy : -7.9407049880332163
CC3 energy converged to within 0.10D-07 is -7.940704988033
Final 2-norm of the CC vector function: 1.09802459D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9069828060
Total RSTAR energy: -7.9407049843
Total CC3 energy: -7.9407049880
+--------------------------------------------+
! 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= 0.281317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1419706659 3.8632183367
2 0.2466242068 6.7109860480
3 0.2813168260 7.6550202365
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.798734322120716
@@ 1 2 -7.694080781185179
@@ 1 3 -7.659388162053579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5934 %
Double Excitation Contribution : 8.4066 %
||T1||/||T2|| : 3.3008
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 | | 0.893204 |
| 1 1 | 3 1 | 3 | | -0.302597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104388 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163713 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121732 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.083940 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.111155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191409
Printed all double excitations greater than 0.057988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5627 %
Double Excitation Contribution : 7.4373 %
||T1||/||T2|| : 3.5279
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 | | 0.938394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087142 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162386 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097308 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.107561 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192419
Printed all double excitations greater than 0.054543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0802 %
Double Excitation Contribution : 7.9198 %
||T1||/||T2|| : 3.4098
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 | | 0.325469 |
| 1 1 | 3 1 | 3 | | 0.888229 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.101313 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147160 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.117889 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.087230 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.112895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.191917
Printed all double excitations greater than 0.056284
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= 0.281317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141971 3.863218
2 0.246624 6.710986
3 0.281317 7.655020
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 -7.659388162053579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5934 %
Double Excitation Contribution : 8.4066 %
||T1||/||T2|| : 3.3008
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 | | 0.893204 |
| 1 1 | 3 1 | 3 | | -0.302597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104388 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163713 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121732 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.083940 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.111155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191409
Printed all double excitations greater than 0.057988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5627 %
Double Excitation Contribution : 7.4373 %
||T1||/||T2|| : 3.5279
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 | | 0.938394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087142 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162386 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097308 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.107561 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192419
Printed all double excitations greater than 0.054543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0802 %
Double Excitation Contribution : 7.9198 %
||T1||/||T2|| : 3.4098
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 | | 0.325469 |
| 1 1 | 3 1 | 3 | | 0.888229 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.101313 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147160 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.117889 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.087230 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.112895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.191917
Printed all double excitations greater than 0.056284
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= 0.246624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141971 3.863218
2 0.246624 6.710986
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 -7.694080781185180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5934 %
Double Excitation Contribution : 8.4066 %
||T1||/||T2|| : 3.3008
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 | | 0.893204 |
| 1 1 | 3 1 | 3 | | -0.302597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104388 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163713 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121732 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.083940 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.111155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191409
Printed all double excitations greater than 0.057988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5627 %
Double Excitation Contribution : 7.4373 %
||T1||/||T2|| : 3.5279
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 | | 0.938394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087142 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162386 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.097308 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.107561 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.192419
Printed all double excitations greater than 0.054543
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141971 3.863218
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 -7.798734322120716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5934 %
Double Excitation Contribution : 8.4066 %
||T1||/||T2|| : 3.3008
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 | | 0.893204 |
| 1 1 | 3 1 | 3 | | -0.302597 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.104388 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163713 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.121732 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.083940 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.111155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.191409
Printed all double excitations greater than 0.057988
--------------------------
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= 0.280641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1290792438 3.5124248959
2 0.2223429227 6.0502586950
3 0.2806408381 7.6366256717
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.811625744258381
@@ 1 2 -7.718362065369138
@@ 1 3 -7.660064149891976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2087 %
||T1||/||T2|| : 9.0408
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 | | 0.885906 |
| 1 1 | 2 1 | 2 | | -0.316560 |
| 1 1 | 3 1 | 3 | | -0.278971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054392 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050272 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.042779 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4427 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5573 %
||T1||/||T2|| : 7.9507
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 | | 0.252397 |
| 1 1 | 2 1 | 2 | | 0.916538 |
| 1 1 | 3 1 | 3 | | -0.230700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074464 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024970 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044635 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.046725 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8804 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1196 %
||T1||/||T2|| : 6.7955
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 | | 0.342187 |
| 1 1 | 3 1 | 3 | | 0.913815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040835 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055072 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.073427 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058653 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.045845 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.056692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029118
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= 0.280641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129079 3.512425
2 0.222343 6.050259
3 0.280641 7.636626
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 -7.660064149891976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2087 %
||T1||/||T2|| : 9.0408
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 | | 0.885906 |
| 1 1 | 2 1 | 2 | | -0.316560 |
| 1 1 | 3 1 | 3 | | -0.278971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054392 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050272 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.042779 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4427 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5573 %
||T1||/||T2|| : 7.9507
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 | | 0.252397 |
| 1 1 | 2 1 | 2 | | 0.916538 |
| 1 1 | 3 1 | 3 | | -0.230700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074464 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024970 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044635 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.046725 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8804 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1196 %
||T1||/||T2|| : 6.7955
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 | | 0.342187 |
| 1 1 | 3 1 | 3 | | 0.913815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040835 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055072 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.073427 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.058653 |
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.045845 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.056692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029118
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= 0.222343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129079 3.512425
2 0.222343 6.050259
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 -7.718362065369139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2087 %
||T1||/||T2|| : 9.0408
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 | | 0.885906 |
| 1 1 | 2 1 | 2 | | -0.316560 |
| 1 1 | 3 1 | 3 | | -0.278971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054392 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050272 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.042779 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4427 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5573 %
||T1||/||T2|| : 7.9507
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 | | 0.252397 |
| 1 1 | 2 1 | 2 | | 0.916538 |
| 1 1 | 3 1 | 3 | | -0.230700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074464 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024970 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044635 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.046725 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.054303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024958
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.129079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.129079 3.512425
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 -7.811625744258381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7913 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2087 %
||T1||/||T2|| : 9.0408
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 | | 0.885906 |
| 1 1 | 2 1 | 2 | | -0.316560 |
| 1 1 | 3 1 | 3 | | -0.278971 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054392 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.050272 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.042779 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.051643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021988
*******************************************************************************
--------------------------
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= 0.451464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1814041503 4.9362580317
2 0.2871256263 7.8130857327
3 0.4514635968 12.2849493887
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.759300837709178
@@ 2 2 -7.653579361774200
@@ 2 3 -7.489241391255648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8249 %
Double Excitation Contribution : 9.1751 %
||T1||/||T2|| : 3.1463
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 | | 0.867164 |
| 2 1 | 2 1 | 2 | | -0.392143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6885 %
Double Excitation Contribution : 8.3115 %
||T1||/||T2|| : 3.3214
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 | | 0.397301 |
| 2 1 | 2 1 | 2 | | 0.870813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6563 %
Double Excitation Contribution : 8.3437 %
||T1||/||T2|| : 3.3144
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 | | 0.955377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097196 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.161080 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.116081 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.114124 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.131678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.191475
Printed all double excitations greater than 0.057771
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= 0.451464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181404 4.936258
2 0.287126 7.813086
3 0.451464 12.284949
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 -7.489241391255649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8249 %
Double Excitation Contribution : 9.1751 %
||T1||/||T2|| : 3.1463
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 | | 0.867164 |
| 2 1 | 2 1 | 2 | | -0.392143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6885 %
Double Excitation Contribution : 8.3115 %
||T1||/||T2|| : 3.3214
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 | | 0.397301 |
| 2 1 | 2 1 | 2 | | 0.870813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6563 %
Double Excitation Contribution : 8.3437 %
||T1||/||T2|| : 3.3144
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 | | 0.955377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097196 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.161080 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.116081 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.114124 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.131678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.191475
Printed all double excitations greater than 0.057771
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= 0.287126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181404 4.936258
2 0.287126 7.813086
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 -7.653579361774200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8249 %
Double Excitation Contribution : 9.1751 %
||T1||/||T2|| : 3.1463
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 | | 0.867164 |
| 2 1 | 2 1 | 2 | | -0.392143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6885 %
Double Excitation Contribution : 8.3115 %
||T1||/||T2|| : 3.3214
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 | | 0.397301 |
| 2 1 | 2 1 | 2 | | 0.870813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057659
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181404 4.936258
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 -7.759300837709178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8249 %
Double Excitation Contribution : 9.1751 %
||T1||/||T2|| : 3.1463
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 | | 0.867164 |
| 2 1 | 2 1 | 2 | | -0.392143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060581
*******************************************************************************
--------------------------
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= 0.411216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1618628367 4.4045118385
2 0.2729245752 7.4266554766
3 0.4112157365 11.1897494003
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.778842151342580
@@ 2 2 -7.667780412816183
@@ 2 3 -7.529489251488704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5782 %
||T1||/||T2|| : 7.8971
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 | | 0.818623 |
| 2 1 | 2 1 | 2 | | -0.529398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0396 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9604 %
||T1||/||T2|| : 7.0718
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 | | 0.543307 |
| 2 1 | 2 1 | 2 | | 0.810440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1970 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8030 %
||T1||/||T2|| : 7.3800
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 | | 0.222607 |
| 2 1 | 3 1 | 3 | | 0.962871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028354 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057810 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069576 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051222 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.037677 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026855
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= 0.411216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161863 4.404512
2 0.272925 7.426655
3 0.411216 11.189749
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 -7.529489251488704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5782 %
||T1||/||T2|| : 7.8971
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 | | 0.818623 |
| 2 1 | 2 1 | 2 | | -0.529398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0396 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9604 %
||T1||/||T2|| : 7.0718
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 | | 0.543307 |
| 2 1 | 2 1 | 2 | | 0.810440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1970 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8030 %
||T1||/||T2|| : 7.3800
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 | | 0.222607 |
| 2 1 | 3 1 | 3 | | 0.962871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028354 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057810 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069576 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051222 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.037677 |
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026855
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= 0.272925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161863 4.404512
2 0.272925 7.426655
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 -7.667780412816183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5782 %
||T1||/||T2|| : 7.8971
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 | | 0.818623 |
| 2 1 | 2 1 | 2 | | -0.529398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0396 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9604 %
||T1||/||T2|| : 7.0718
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 | | 0.543307 |
| 2 1 | 2 1 | 2 | | 0.810440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 |
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 |
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028003
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161863 4.404512
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 -7.778842151342579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5782 %
||T1||/||T2|| : 7.8971
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 | | 0.818623 |
| 2 1 | 2 1 | 2 | | -0.529398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 |
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
*******************************************************************************
--------------------------
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= 0.451464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1814041503 4.9362580317
2 0.2871256263 7.8130857327
3 0.4514635968 12.2849493887
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.759300837709178
@@ 3 2 -7.653579361774201
@@ 3 3 -7.489241391255648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8249 %
Double Excitation Contribution : 9.1751 %
||T1||/||T2|| : 3.1463
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 | | 0.867164 |
| 3 1 | 2 1 | 2 | | -0.392143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6885 %
Double Excitation Contribution : 8.3115 %
||T1||/||T2|| : 3.3214
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 | | 0.397301 |
| 3 1 | 2 1 | 2 | | 0.870813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6563 %
Double Excitation Contribution : 8.3437 %
||T1||/||T2|| : 3.3144
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 | | 0.955377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097196 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.161080 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.116081 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.114124 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.131678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.191475
Printed all double excitations greater than 0.057771
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= 0.451464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181404 4.936258
2 0.287126 7.813086
3 0.451464 12.284949
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 -7.489241391255649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8249 %
Double Excitation Contribution : 9.1751 %
||T1||/||T2|| : 3.1463
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 | | 0.867164 |
| 3 1 | 2 1 | 2 | | -0.392143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6885 %
Double Excitation Contribution : 8.3115 %
||T1||/||T2|| : 3.3214
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 | | 0.397301 |
| 3 1 | 2 1 | 2 | | 0.870813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6563 %
Double Excitation Contribution : 8.3437 %
||T1||/||T2|| : 3.3144
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 | | 0.955377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097196 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.161080 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.116081 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.114124 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.131678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.191475
Printed all double excitations greater than 0.057771
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= 0.287126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181404 4.936258
2 0.287126 7.813086
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 -7.653579361774201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8249 %
Double Excitation Contribution : 9.1751 %
||T1||/||T2|| : 3.1463
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 | | 0.867164 |
| 3 1 | 2 1 | 2 | | -0.392143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6885 %
Double Excitation Contribution : 8.3115 %
||T1||/||T2|| : 3.3214
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 | | 0.397301 |
| 3 1 | 2 1 | 2 | | 0.870813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.077521 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109389 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133797 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.125609 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.075306 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.111565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.191508
Printed all double excitations greater than 0.057659
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181404 4.936258
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 -7.759300837709178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8249 %
Double Excitation Contribution : 9.1751 %
||T1||/||T2|| : 3.1463
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 | | 0.867164 |
| 3 1 | 2 1 | 2 | | -0.392143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110652 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153597 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114839 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.095606 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.115437 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.068789 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.065898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060581
*******************************************************************************
--------------------------
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= 0.411216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1618628367 4.4045118385
2 0.2729245752 7.4266554766
3 0.4112157365 11.1897494003
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.778842151342580
@@ 3 2 -7.667780412816183
@@ 3 3 -7.529489251488704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5782 %
||T1||/||T2|| : 7.8971
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 | | 0.818623 |
| 3 1 | 2 1 | 2 | | -0.529398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0396 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9604 %
||T1||/||T2|| : 7.0718
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 | | 0.543307 |
| 3 1 | 2 1 | 2 | | 0.810440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1970 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8030 %
||T1||/||T2|| : 7.3800
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 | | 0.222607 |
| 3 1 | 3 1 | 3 | | 0.962871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028354 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057810 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069576 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051222 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.037677 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026855
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= 0.411216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161863 4.404512
2 0.272925 7.426655
3 0.411216 11.189749
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 -7.529489251488704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5782 %
||T1||/||T2|| : 7.8971
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 | | 0.818623 |
| 3 1 | 2 1 | 2 | | -0.529398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0396 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9604 %
||T1||/||T2|| : 7.0718
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 | | 0.543307 |
| 3 1 | 2 1 | 2 | | 0.810440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1970 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8030 %
||T1||/||T2|| : 7.3800
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 | | 0.222607 |
| 3 1 | 3 1 | 3 | | 0.962871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.028354 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057810 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069576 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051222 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.037677 |
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.049117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026855
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= 0.272925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161863 4.404512
2 0.272925 7.426655
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 -7.667780412816183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5782 %
||T1||/||T2|| : 7.8971
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 | | 0.818623 |
| 3 1 | 2 1 | 2 | | -0.529398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0396 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9604 %
||T1||/||T2|| : 7.0718
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 | | 0.543307 |
| 3 1 | 2 1 | 2 | | 0.810440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034526 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050840 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036810 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.036112 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.040996 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043942 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062767 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.043761 |
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.035702 |
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.043371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028003
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161863 4.404512
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 -7.778842151342580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.0000 % / 1.5782 %
||T1||/||T2|| : 7.8971
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 | | 0.818623 |
| 3 1 | 2 1 | 2 | | -0.529398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043239 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063749 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.045764 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.041408 |
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.049428 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031962 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198416
Printed all double excitations greater than 0.025125
*******************************************************************************
--------------------------
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= 0.709833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4339326027 11.8079067738
2 0.6055122324 16.4768259990
3 0.7098330364 19.3155394790
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.506772385314058
@@ 4 2 -7.335192755658673
@@ 4 3 -7.230871951610768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9792 %
Double Excitation Contribution : 11.0208 %
||T1||/||T2|| : 2.8414
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 | | 0.943288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073696 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.073696 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.096271 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.067645 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.067645 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106339 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149169 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.117591 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.091027 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.114743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.943288
Printed all double excitations greater than 0.066395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5434 %
Double Excitation Contribution : 98.4566 %
||T1||/||T2|| : 0.1252
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 | | -0.124235 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.475719 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.459971 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.220395 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.459971 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.339845 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.220395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.124235
Printed all double excitations greater than 0.198451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3155 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 | -0.641082 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.283871 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.641082 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.283870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
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= 0.709833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433933 11.807907
2 0.605512 16.476826
3 0.709833 19.315539
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 -7.230871951610768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9792 %
Double Excitation Contribution : 11.0208 %
||T1||/||T2|| : 2.8414
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 | | 0.943288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073696 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.073696 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.096271 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.067645 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.067645 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106339 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149169 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.117591 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.091027 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.114743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.943288
Printed all double excitations greater than 0.066395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5434 %
Double Excitation Contribution : 98.4566 %
||T1||/||T2|| : 0.1252
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 | | -0.124235 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.475719 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.459971 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.220395 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.459971 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.339845 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.220395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.124235
Printed all double excitations greater than 0.198451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3155 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 | -0.641082 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.283871 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.641082 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.283870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
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= 0.605512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433933 11.807907
2 0.605512 16.476826
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 -7.335192755658673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9792 %
Double Excitation Contribution : 11.0208 %
||T1||/||T2|| : 2.8414
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 | | 0.943288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073696 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.073696 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.096271 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.067645 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.067645 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106339 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149169 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.117591 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.091027 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.114743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.943288
Printed all double excitations greater than 0.066395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5434 %
Double Excitation Contribution : 98.4566 %
||T1||/||T2|| : 0.1252
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 | | -0.124235 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.475719 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.459971 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.220395 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.459971 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.339845 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.220395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.124235
Printed all double excitations greater than 0.198451
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433933 11.807907
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 -7.506772385314058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9792 %
Double Excitation Contribution : 11.0208 %
||T1||/||T2|| : 2.8414
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 | | 0.943288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.073696 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.073696 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.096271 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.067645 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.067645 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106339 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.149169 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.117591 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.091027 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.114743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.943288
Printed all double excitations greater than 0.066395
*******************************************************************************
--------------------------
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= 0.714806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4352056414 11.8425479187
2 0.5856470130 15.9362658832
3 0.7148058881 19.4508576573
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.505499346625202
@@ 4 2 -7.355057974993465
@@ 4 3 -7.225899099907327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0143 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9857 %
||T1||/||T2|| : 7.0257
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 | | 0.990022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.056970 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079049 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061137 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.046892 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.060654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.198004
Printed all double excitations greater than 0.028183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9363 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 | 0.460021 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.461805 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.235350 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.461802 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.387706 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205146 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.235353 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
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 : 19.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2308 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7692 %
||T1||/||T2|| : 0.0481
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 | | -0.048039 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.639388 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280498 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.639388 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.280504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009608
Printed all double excitations greater than 0.199769
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= 0.714806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435206 11.842548
2 0.585647 15.936266
3 0.714806 19.450858
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 -7.225899099907327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0143 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9857 %
||T1||/||T2|| : 7.0257
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 | | 0.990022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.056970 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079049 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061137 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.046892 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.060654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.990022
Printed all double excitations greater than 0.028183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9363 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 | 0.460021 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.461805 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.235350 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.461802 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.387706 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205146 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.235353 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
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 : 19.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2308 %
Double Excitation Contribution (+/-): 0.0000 % / 99.7692 %
||T1||/||T2|| : 0.0481
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 | | -0.048039 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.639388 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.280498 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.639388 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.280504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.009608
Printed all double excitations greater than 0.199769
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= 0.585647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435206 11.842548
2 0.585647 15.936266
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 -7.355057974993465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0143 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9857 %
||T1||/||T2|| : 7.0257
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 | | 0.990022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.056970 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079049 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061137 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.046892 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.060654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.990022
Printed all double excitations greater than 0.028183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9363 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 | 0.460021 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.461805 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.235350 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.461802 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.387706 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205146 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.235353 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
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= 0.435206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435206 11.842548
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 -7.505499346625202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0143 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9857 %
||T1||/||T2|| : 7.0257
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 | | 0.990022 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.056970 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079049 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.061137 |
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.046892 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.060654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9996
Printed all single excitations greater than 0.990022
Printed all double excitations greater than 0.028183
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9069828060
Total MP2 energy: -7.9313332669
Total CC2 energy: -7.9313975751
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1508124 | 4.10381 | 33099.494 | 96.61 |
| ^1A1 | 2 | 0.2564353 | 6.97796 | 56281.032 | 97.04 |
| ^1A1 | 3 | 0.2877619 | 7.83040 | 63156.435 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1314289 | 3.57636 | 28845.299 | 99.52 |
| ^3A1 | 2 | 0.2262922 | 6.15772 | 49665.395 | 99.36 |
| ^3A1 | 3 | 0.2875213 | 7.82385 | 63103.627 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1905732 | 5.18576 | 41825.986 | 95.78 |
| ^1B1 | 2 | 0.2948648 | 8.02368 | 64715.347 | 96.36 |
| ^1B1 | 3 | 0.4618368 | 12.56722 | 101361.465 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1662885 | 4.52494 | 36496.102 | 99.49 |
| ^3B1 | 2 | 0.2787169 | 7.58427 | 61171.283 | 99.17 |
| ^3B1 | 3 | 0.4175684 | 11.36262 | 91645.677 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1905732 | 5.18576 | 41825.986 | 95.78 |
| ^1B2 | 2 | 0.2948648 | 8.02368 | 64715.347 | 96.36 |
| ^1B2 | 3 | 0.4618368 | 12.56722 | 101361.465 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1662885 | 4.52494 | 36496.102 | 99.49 |
| ^3B2 | 2 | 0.2787169 | 7.58427 | 61171.283 | 99.17 |
| ^3B2 | 3 | 0.4175684 | 11.36262 | 91645.677 | 99.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4470080 | 12.16371 | 98106.921 | 95.64 |
| ^1A2 | 2 | 0.7365133 | 20.04155 | 161645.976 | 0.18 |
| ^1A2 | 3 | 0.8746365 | 23.80007 | 191960.513 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4441717 | 12.08653 | 97484.420 | 99.43 |
| ^3A2 | 2 | 0.7359427 | 20.02602 | 161520.744 | 0.00 |
| ^3A2 | 3 | 0.8746380 | 23.80011 | 191960.850 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7805851821
2 ^1A1 -7.6749623208
3 ^1A1 -7.6436356821
1 ^3A1 -7.7999687197
2 ^3A1 -7.7051053836
3 ^3A1 -7.6438762926
1 ^1B1 -7.7408243591
2 ^1B1 -7.6365327563
3 ^1B1 -7.4695607537
1 ^3B1 -7.7651090966
2 ^3B1 -7.6526806996
3 ^3B1 -7.5138291420
1 ^1B2 -7.7408243591
2 ^1B2 -7.6365327563
3 ^1B2 -7.4695607537
1 ^3B2 -7.7651090966
2 ^3B2 -7.6526806996
3 ^3B2 -7.5138291420
1 ^1A2 -7.4843895472
2 ^1A2 -7.1948843090
3 ^1A2 -7.0567611141
1 ^3A2 -7.4872258722
2 ^3A2 -7.1954549063
3 ^3A2 -7.0567595787
Total SCF energy: -7.9069828060
Total RSTAR energy: -7.9313975751
Total CCSD energy: -7.9407049843
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1419707 | 3.86322 | 31158.959 | 91.59 |
| ^1A1 | 2 | 0.2466242 | 6.71099 | 54127.757 | 92.56 |
| ^1A1 | 3 | 0.2813168 | 7.65502 | 61741.906 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1290792 | 3.51242 | 28329.619 | 98.79 |
| ^3A1 | 2 | 0.2223429 | 6.05026 | 48798.630 | 98.44 |
| ^3A1 | 3 | 0.2806408 | 7.63663 | 61593.544 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1814041 | 4.93626 | 39813.608 | 90.82 |
| ^1B1 | 2 | 0.2871256 | 7.81309 | 63016.790 | 91.69 |
| ^1B1 | 3 | 0.4514636 | 12.28495 | 99084.805 | 91.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1618628 | 4.40451 | 35524.786 | 98.42 |
| ^3B1 | 2 | 0.2729246 | 7.42666 | 59900.020 | 98.04 |
| ^3B1 | 3 | 0.4112157 | 11.18975 | 90251.421 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1814041 | 4.93626 | 39813.608 | 90.82 |
| ^1B2 | 2 | 0.2871256 | 7.81309 | 63016.790 | 91.69 |
| ^1B2 | 3 | 0.4514636 | 12.28495 | 99084.805 | 91.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1618628 | 4.40451 | 35524.786 | 98.42 |
| ^3B2 | 2 | 0.2729246 | 7.42666 | 59900.020 | 98.04 |
| ^3B2 | 3 | 0.4112157 | 11.18975 | 90251.421 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4339326 | 11.80791 | 95237.197 | 88.98 |
| ^1A2 | 2 | 0.6055122 | 16.47683 | 132894.572 | 1.54 |
| ^1A2 | 3 | 0.7098330 | 19.31554 | 155790.342 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4352056 | 11.84255 | 95516.596 | 98.01 |
| ^3A2 | 2 | 0.5856470 | 15.93627 | 128534.660 | 0.00 |
| ^3A2 | 3 | 0.7148059 | 19.45086 | 156881.757 | 0.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7987343217
2 ^1A1 -7.6940807748
3 ^1A1 -7.6593881607
1 ^3A1 -7.8116257412
2 ^3A1 -7.7183620663
3 ^3A1 -7.6600641473
1 ^1B1 -7.7593008360
2 ^1B1 -7.6535793603
3 ^1B1 -7.4892413895
1 ^3B1 -7.7788421492
2 ^3B1 -7.6677804100
3 ^3B1 -7.5294892496
1 ^1B2 -7.7593008360
2 ^1B2 -7.6535793603
3 ^1B2 -7.4892413895
1 ^3B2 -7.7788421492
2 ^3B2 -7.6677804100
3 ^3B2 -7.5294892496
1 ^1A2 -7.5067723838
2 ^1A2 -7.3351927555
3 ^1A2 -7.2308719516
1 ^3A2 -7.5054993444
2 ^3A2 -7.3550579750
3 ^3A2 -7.2258990999
Total SCF energy: -7.9069828060
Total RSTAR energy: -7.9407049843
Total CC3 energy: -7.9407049880
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1419707 | 3.86322 | 31158.959 | 91.59 |
| ^1A1 | 2 | 0.2466242 | 6.71099 | 54127.756 | 92.56 |
| ^1A1 | 3 | 0.2813168 | 7.65502 | 61741.906 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1290792 | 3.51242 | 28329.619 | 98.79 |
| ^3A1 | 2 | 0.2223429 | 6.05026 | 48798.631 | 98.44 |
| ^3A1 | 3 | 0.2806408 | 7.63663 | 61593.544 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1814042 | 4.93626 | 39813.609 | 90.82 |
| ^1B1 | 2 | 0.2871256 | 7.81309 | 63016.790 | 91.69 |
| ^1B1 | 3 | 0.4514636 | 12.28495 | 99084.806 | 91.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1618628 | 4.40451 | 35524.786 | 98.42 |
| ^3B1 | 2 | 0.2729246 | 7.42666 | 59900.020 | 98.04 |
| ^3B1 | 3 | 0.4112157 | 11.18975 | 90251.421 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1814042 | 4.93626 | 39813.609 | 90.82 |
| ^1B2 | 2 | 0.2871256 | 7.81309 | 63016.790 | 91.69 |
| ^1B2 | 3 | 0.4514636 | 12.28495 | 99084.806 | 91.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1618628 | 4.40451 | 35524.786 | 98.42 |
| ^3B2 | 2 | 0.2729246 | 7.42666 | 59900.020 | 98.04 |
| ^3B2 | 3 | 0.4112157 | 11.18975 | 90251.421 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4339326 | 11.80791 | 95237.197 | 88.98 |
| ^1A2 | 2 | 0.6055122 | 16.47683 | 132894.573 | 1.54 |
| ^1A2 | 3 | 0.7098330 | 19.31554 | 155790.343 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4352056 | 11.84255 | 95516.597 | 98.01 |
| ^3A2 | 2 | 0.5856470 | 15.93627 | 128534.661 | 0.00 |
| ^3A2 | 3 | 0.7148059 | 19.45086 | 156881.757 | 0.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7987343221
2 ^1A1 -7.6940807812
3 ^1A1 -7.6593881621
1 ^3A1 -7.8116257443
2 ^3A1 -7.7183620654
3 ^3A1 -7.6600641499
1 ^1B1 -7.7593008377
2 ^1B1 -7.6535793618
3 ^1B1 -7.4892413913
1 ^3B1 -7.7788421513
2 ^3B1 -7.6677804128
3 ^3B1 -7.5294892515
1 ^1B2 -7.7593008377
2 ^1B2 -7.6535793618
3 ^1B2 -7.4892413913
1 ^3B2 -7.7788421513
2 ^3B2 -7.6677804128
3 ^3B2 -7.5294892515
1 ^1A2 -7.5067723853
2 ^1A2 -7.3351927557
3 ^1A2 -7.2308719516
1 ^3A2 -7.5054993466
2 ^3A2 -7.3550579750
3 ^3A2 -7.2258990999
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 113.904 15.919
Date and time (Linux) : Wed Oct 9 17:21:40 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 54 seconds
Total wall time used in DALTON: 15.97 seconds
Date and time (Linux) : Wed Oct 9 17:21:40 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink