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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 17:21:41 2019
Host name : nazare064.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 2.600
*******************************************************************
*********** 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 -0.32657035 Isotope 1
1 : 0.00000000 0.00000000 2.27342965 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 -0.3265703536
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.2734296464
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.668178 0.000000 1.000000 0.000000
IC 1.668178 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 302952.78 MHz ( 10.105417 cm-1)
@ Nuclear repulsion energy : 1.153846153846 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 11 4 4 1
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 H s 16
10 H s 17
11 H pz 20
Symmetry B1 ( 2)
12 Li px 4
13 Li px 7
14 Li dxz 12
15 H px 18
Symmetry B2 ( 3)
16 Li py 5
17 Li py 8
18 Li dyz 14
19 H py 19
Symmetry A2 ( 4)
20 Li dxy 11
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.29371859 3.28830444 10.96860295
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
HERMIT - Megabytes written: 0.069
Total CPU time used in HERMIT: 0.03 seconds
Total wall time used in HERMIT: 0.08 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
-2.490144 -0.580400 -0.166641 -0.066814
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 17:21:41 2019
Host name : nazare064.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 -7.94120916743 5.11D-01 -7.94D+00 2 0 0 0
Virial theorem: -V/T = 1.957720
@ MULPOP Li 0.61; H -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.97158053195 1.35D-01 -3.04D-02 2 0 0 0
Virial theorem: -V/T = 1.981839
@ MULPOP Li 0.20; H -0.20;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -7.97427327939 2.24D-02 -2.69D-03 2 0 0 0
Virial theorem: -V/T = 1.987344
@ MULPOP Li 0.04; H -0.04;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.97440825234 2.75D-03 -1.35D-04 2 0 0 0
Virial theorem: -V/T = 1.987865
@ MULPOP Li 0.01; H -0.01;
-----------------------------------------------------------------------------
@ 5 -7.97441095420 3.56D-04 -2.70D-06 2 0 0 0
Virial theorem: -V/T = 1.987858
@ MULPOP Li 0.01; H -0.01;
-----------------------------------------------------------------------------
@ 6 -7.97441101288 1.03D-04 -5.87D-08 2 0 0 0
Virial theorem: -V/T = 1.987864
@ MULPOP Li 0.01; H -0.01;
-----------------------------------------------------------------------------
@ 7 -7.97441101985 1.36D-05 -6.97D-09 2 0 0 0
Virial theorem: -V/T = 1.987866
@ MULPOP Li 0.01; H -0.01;
-----------------------------------------------------------------------------
@ 8 -7.97441101996 1.73D-06 -1.06D-10 2 0 0 0
Virial theorem: -V/T = 1.987867
@ MULPOP Li 0.01; H -0.01;
-----------------------------------------------------------------------------
@ 9 -7.97441101996 1.76D-07 -1.10D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.974411019958 1.76D-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 -2.43633381 -0.31192483 0.00524279 0.09835566 0.15148915
0.30819210 0.37190754 0.71423482 0.77721100 0.95341012
2.04914037
2 B1 0.04447517 0.18267770 0.36589474 1.81112984
3 B2 0.04447517 0.18267770 0.36589474 1.81112984
4 A2 0.37190754
E(LUMO) : 0.00524279 au (symmetry 1)
- E(HOMO) : -0.31192483 au (symmetry 1)
------------------------------------------
gap : 0.31716762 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.020 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.974411019958
@ Nuclear repulsion: 1.153846153846
@ Electronic energy: -9.128257173804
@ Final gradient norm: 0.000000175792
Date and time (Linux) : Wed Oct 9 17:21:41 2019
Host name : nazare064.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 0.9953 -0.0259 -0.1107 0.0119 0.2960 0.2224 -0.0000
2 Li :s -0.0070 0.3674 -0.0512 0.0064 1.0645 0.6474 -0.0000
3 Li :s -0.0029 0.0853 0.8481 -0.7648 -1.5523 -0.4171 -0.0000
4 Li :pz -0.0179 0.3359 -0.1620 0.3388 -0.9128 0.5708 -0.0000
5 Li :pz 0.0034 -0.0145 -0.5007 -1.0759 0.3699 -0.2358 0.0000
6 Li :dxx 0.0003 -0.0239 -0.0143 0.0182 0.0988 0.2658 -0.5000
7 Li :dyy 0.0003 -0.0239 -0.0143 0.0182 0.0988 0.2658 0.5000
8 Li :dzz -0.0049 0.0334 0.0321 -0.0018 0.0718 -0.4147 0.0000
9 H :s 0.0107 0.7091 -0.1175 0.1605 -0.0246 -0.1687 0.0000
10 H :s 0.0136 -0.1952 -0.0885 0.4191 0.4595 -0.1812 0.0000
11 H :pz -0.0011 -0.0179 0.0053 -0.0074 -0.0309 -0.0003 0.0000
Orbital 8 9 10 11
1 Li :s -0.9600 -1.6087 -0.5727 -1.5145
2 Li :s -3.7855 -3.4528 -2.1664 -3.8549
3 Li :s -0.4449 0.3602 0.1766 0.1354
4 Li :pz -0.1490 -3.1822 -0.9116 -2.0673
5 Li :pz -0.0988 0.1199 0.3425 0.2188
6 Li :dxx 0.9975 0.4091 0.6098 0.6645
7 Li :dyy 0.9975 0.4091 0.6098 0.6645
8 Li :dzz 0.9980 -1.0365 0.0156 -0.0482
9 H :s -0.6836 -0.1462 2.3937 0.0009
10 H :s 1.1565 5.1734 -1.4238 3.0104
11 H :pz 0.0075 0.0418 -0.0459 -1.2249
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :px 0.0664 -1.2711 0.1456 -0.2619
2 Li :px 0.9551 0.8556 -0.0479 0.0890
3 Li :dxz -0.0515 0.1115 0.9969 -0.3313
4 H :px 0.0091 -0.0094 -0.0127 1.0777
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4
1 Li :py 0.0664 -1.2711 0.1456 -0.2619
2 Li :py 0.9551 0.8556 -0.0479 0.0890
3 Li :dyz -0.0515 0.1115 0.9969 -0.3313
4 H :py 0.0091 -0.0094 -0.0127 1.0777
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Li :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 17:21:41 2019
Host name : nazare064.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 -2.4363
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 : -7.9976116436138005
Iter. 1: Coupled cluster CC2 energy : -7.9976102311111168
Iter. 2: Coupled cluster CC2 energy : -7.9977003481162390
Iter. 3: Coupled cluster CC2 energy : -7.9977100763571736
Iter. 4: Coupled cluster CC2 energy : -7.9977081500226115
Iter. 5: Coupled cluster CC2 energy : -7.9977082945263334
Iter. 6: Coupled cluster CC2 energy : -7.9977083003527856
CC2 energy converged to within 0.10D-07 is -7.997708300353
Final 2-norm of the CC vector function: 6.62912917D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9744110200
Total MP2 energy: -7.9976116436
Total CC2 energy: -7.9977083004
+--------------------------------------------+
! 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 0.1473976338 4.0108936453
2 0.2538348496 6.9071976189
3 0.2883423541 7.8461945809
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.850310666540641
@@ 1 2 -7.743873450733131
@@ 1 3 -7.709365946273277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2775 %
Double Excitation Contribution : 3.7225 %
||T1||/||T2|| : 5.0856
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 | | 0.935077 |
| 1 1 | 3 1 | 3 | | 0.263747 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090937 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.117665 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.078723 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.062663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2492 %
Double Excitation Contribution : 2.7508 %
||T1||/||T2|| : 5.9459
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 | | 0.969579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.051065 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.117785 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.033647 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.052764 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.035223 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.056629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9822 %
Double Excitation Contribution : 4.0178 %
||T1||/||T2|| : 4.8876
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 | | -0.277266 |
| 1 1 | 3 1 | 3 | | 0.928797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.099371 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.112705 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.082174 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.069022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.040089
--------------------------
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 0.1280173678 3.4835297812
2 0.2220446160 6.0421413570
3 0.2885967281 7.8531164503
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.869690932537827
@@ 1 2 -7.775663684379920
@@ 1 3 -7.709111572242492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5061 %
Double Excitation Contribution (+/-): 0.0000 % / 0.4939 %
||T1||/||T2|| : 14.1938
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 | | 0.894007 |
| 1 1 | 2 1 | 2 | | -0.335516 |
| 1 1 | 3 1 | 3 | | 0.222582 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039745 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036859 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.032571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4000 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6000 %
||T1||/||T2|| : 12.8709
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 | | 0.306455 |
| 1 1 | 2 1 | 2 | | 0.907193 |
| 1 1 | 3 1 | 3 | | 0.221580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055112 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.018085 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.024843 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.021081 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.031749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0589 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9411 %
||T1||/||T2|| : 10.2598
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 | | -0.287275 |
| 1 1 | 3 1 | 3 | | 0.941556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036067 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.038844 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053594 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.041343 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.033889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019402
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1848259897 5.0293710166
2 0.2900348800 7.8922505531
3 0.4558212903 12.4035282601
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.812882310693446
@@ 2 2 -7.707673420385975
@@ 2 3 -7.541887010100176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5656 %
Double Excitation Contribution : 4.4344 %
||T1||/||T2|| : 4.6423
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 | | 0.908950 |
| 2 1 | 2 1 | 2 | | -0.356121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095559 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120622 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085421 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.066314 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1164 %
Double Excitation Contribution : 3.8836 %
||T1||/||T2|| : 4.9749
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 | | 0.357389 |
| 2 1 | 2 1 | 2 | | 0.911925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068713 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.081678 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.090779 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.092769 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9399 %
Double Excitation Contribution : 3.0601 %
||T1||/||T2|| : 5.6284
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 | | -0.982795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045801 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.042357 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.058469 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084071 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.074850 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.038310 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034986
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1649520382 4.4885732886
2 0.2773092546 7.5459686723
3 0.4092419008 11.1360385967
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.832756262117172
@@ 2 2 -7.720399045739731
@@ 2 3 -7.588466399582177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4472 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5528 %
||T1||/||T2|| : 13.4130
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 | | 0.851577 |
| 2 1 | 2 1 | 2 | | -0.480403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029270 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043949 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029341 |
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.014949 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.029197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1811 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8189 %
||T1||/||T2|| : 11.0050
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 | | 0.504655 |
| 2 1 | 2 1 | 2 | | 0.837721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027638 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039972 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.024556 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020580 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.030929 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.042097 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028559 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3979 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6021 %
||T1||/||T2|| : 12.8488
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 | | -0.252674 |
| 2 1 | 3 1 | 3 | | -0.960538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.020885 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018966 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.034044 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.039391 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030981 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015519
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 44
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 5
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1848259897 5.0293710166
2 0.2900348800 7.8922505531
3 0.4558212903 12.4035282601
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.812882310693446
@@ 3 2 -7.707673420385974
@@ 3 3 -7.541887010100175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5656 %
Double Excitation Contribution : 4.4344 %
||T1||/||T2|| : 4.6423
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 | | 0.908950 |
| 3 1 | 2 1 | 2 | | -0.356121 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095559 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.120622 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.085421 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.066314 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1164 %
Double Excitation Contribution : 3.8836 %
||T1||/||T2|| : 4.9749
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 | | 0.357389 |
| 3 1 | 2 1 | 2 | | 0.911925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.068713 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.081678 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.090779 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.092769 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.069690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.196078
Printed all double excitations greater than 0.039414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9399 %
Double Excitation Contribution : 3.0601 %
||T1||/||T2|| : 5.6284
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 | | -0.982795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045801 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.042357 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.058469 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084071 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.074850 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.038310 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.075992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034986
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 84
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 45
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1649520382 4.4885732886
2 0.2773092546 7.5459686723
3 0.4092419008 11.1360385967
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.832756262117172
@@ 3 2 -7.720399045739731
@@ 3 3 -7.588466399582177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4472 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5528 %
||T1||/||T2|| : 13.4130
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 | | 0.851577 |
| 3 1 | 2 1 | 2 | | -0.480403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029270 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043949 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.029341 |
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.014949 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.029197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1811 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8189 %
||T1||/||T2|| : 11.0050
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 | | 0.504655 |
| 3 1 | 2 1 | 2 | | 0.837721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.027638 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039972 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.024556 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020580 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.030929 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.042097 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.028559 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3979 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6021 %
||T1||/||T2|| : 12.8488
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 | | -0.252674 |
| 3 1 | 3 1 | 3 | | -0.960538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.020885 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018966 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.034044 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.039391 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030981 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.025467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015519
*******************************************************************************
--------------------------
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 0.4426169620 12.0442202118
2 0.7134587241 19.4141994592
3 0.8510025329 23.1569568861
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.555091338315440
@@ 4 2 -7.284249576259978
@@ 4 3 -7.146705767462959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4044 %
Double Excitation Contribution : 4.5956 %
||T1||/||T2|| : 4.5563
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 | | 0.976752 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050586 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043912 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043912 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.053972 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.086421 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.100226 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.099460 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.069114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.976752
Printed all double excitations greater than 0.042875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2211 %
Double Excitation Contribution : 99.7789 %
||T1||/||T2|| : 0.0471
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 | | 0.047017 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.047017
Printed all double excitations greater than 0.199779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1570 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 | -0.707102 |
| 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 0.4408743663 11.9968017685
2 0.7127999968 19.3962745785
3 0.8510026619 23.1569603967
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.556833934097766
@@ 4 2 -7.284908303527647
@@ 4 3 -7.146705638450340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3903 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6097 %
||T1||/||T2|| : 12.7679
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 | | 0.996947 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.034283 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.045286 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.037259 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.034336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.996947
Printed all double excitations greater than 0.015616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3963 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 : 23.1570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0001 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9999 %
||T1||/||T2|| : 0.0012
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 | | -0.001188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000238
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -7.9977083003527856
Iter. 1: Coupled cluster CCSD energy : -8.0035522857420496
Iter. 2: Coupled cluster CCSD energy : -8.0059594667255425
Iter. 3: Coupled cluster CCSD energy : -8.0060739573721786
Iter. 4: Coupled cluster CCSD energy : -8.0061342437120384
Iter. 5: Coupled cluster CCSD energy : -8.0061272314418801
Iter. 6: Coupled cluster CCSD energy : -8.0061262509066964
Iter. 7: Coupled cluster CCSD energy : -8.0061283840006983
Iter. 8: Coupled cluster CCSD energy : -8.0061288818854734
Iter. 9: Coupled cluster CCSD energy : -8.0061288255615342
Iter. 10: Coupled cluster CCSD energy : -8.0061288013905365
Iter. 11: Coupled cluster CCSD energy : -8.0061288032856179
CCSD energy converged to within 0.10D-07 is -8.006128803286
Final 2-norm of the CC vector function: 3.21004435D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9744110200
Total RSTAR energy: -7.9977083004
Total CCSD energy: -8.0061288033
+--------------------------------------------+
! 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 0.1382352534 3.7615725923
2 0.2445468797 6.6544590998
3 0.2816078637 7.6629397769
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.867893549861560
@@ 1 2 -7.761581923623967
@@ 1 3 -7.724520939540871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2357 %
Double Excitation Contribution : 8.7643 %
||T1||/||T2|| : 3.2264
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 | | 0.906562 |
| 1 1 | 3 1 | 3 | | 0.262089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113644 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.173345 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.132926 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.122361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9651 %
Double Excitation Contribution : 7.0349 %
||T1||/||T2|| : 3.6352
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 | | 0.942982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089565 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.167148 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.103036 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.065915 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.115581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192837
Printed all double excitations greater than 0.053047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8399 %
Double Excitation Contribution : 8.1601 %
||T1||/||T2|| : 3.3548
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 | | -0.284457 |
| 1 1 | 3 1 | 3 | | 0.902681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.114167 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.156984 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.130085 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.126575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.191666
Printed all double excitations greater than 0.057132
--------------------------
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 0.1251057046 3.4042993937
2 0.2188016650 5.9538961708
3 0.2812148846 7.6522462699
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.881023098723927
@@ 1 2 -7.787327138333906
@@ 1 3 -7.724913918704702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7697 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2303 %
||T1||/||T2|| : 8.9600
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 | | 0.901333 |
| 1 1 | 2 1 | 2 | | -0.304310 |
| 1 1 | 3 1 | 3 | | 0.234085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058719 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.055224 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024937 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.058831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5567 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4433 %
||T1||/||T2|| : 8.2636
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 | | 0.252040 |
| 1 1 | 2 1 | 2 | | 0.920584 |
| 1 1 | 3 1 | 3 | | 0.218580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077101 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024117 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.045089 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029418 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8211 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1789 %
||T1||/||T2|| : 6.7003
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 | | -0.295140 |
| 1 1 | 3 1 | 3 | | 0.931274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038455 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058301 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.079052 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.065798 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.064507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029522
*******************************************************************************
--------------------------
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 0.1756865431 4.7806740235
2 0.2816722383 7.6646914982
3 0.4461033923 12.1390908052
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.830442260235038
@@ 2 2 -7.724456564966107
@@ 2 3 -7.560025410987499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6911 %
Double Excitation Contribution : 9.3089 %
||T1||/||T2|| : 3.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.878053 |
| 2 1 | 2 1 | 2 | | -0.364263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3919 %
Double Excitation Contribution : 8.6081 %
||T1||/||T2|| : 3.2584
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 | | 0.373416 |
| 2 1 | 2 1 | 2 | | 0.878921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7693 %
Double Excitation Contribution : 8.2307 %
||T1||/||T2|| : 3.3391
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 | | -0.954991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.103083 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159284 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.135574 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.063658 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.141645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057378
*******************************************************************************
--------------------------
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 0.1596816972 4.3451600148
2 0.2710192155 7.3748080024
3 0.4029143514 10.9638572202
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.846447106050097
@@ 2 2 -7.735109587741743
@@ 2 3 -7.603214451864965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6710 %
||T1||/||T2|| : 7.6709
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 | | 0.851740 |
| 2 1 | 2 1 | 2 | | -0.473388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0157 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9843 %
||T1||/||T2|| : 7.0281
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 | | 0.491831 |
| 2 1 | 2 1 | 2 | | 0.841036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1908 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8092 %
||T1||/||T2|| : 7.3669
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 | | -0.224208 |
| 2 1 | 3 1 | 3 | | -0.961980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030410 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.028735 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027884 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.059568 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.070411 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.054098 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.049732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026902
*******************************************************************************
--------------------------
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 0.1756865431 4.7806740235
2 0.2816722383 7.6646914982
3 0.4461033923 12.1390908052
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.830442260235037
@@ 3 2 -7.724456564966107
@@ 3 3 -7.560025410987498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6911 %
Double Excitation Contribution : 9.3089 %
||T1||/||T2|| : 3.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.878053 |
| 3 1 | 2 1 | 2 | | -0.364263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3919 %
Double Excitation Contribution : 8.6081 %
||T1||/||T2|| : 3.2584
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 | | 0.373416 |
| 3 1 | 2 1 | 2 | | 0.878921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7693 %
Double Excitation Contribution : 8.2307 %
||T1||/||T2|| : 3.3391
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 | | -0.954991 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.103083 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159284 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.135574 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.063658 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.141645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057378
*******************************************************************************
--------------------------
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 0.1596816972 4.3451600148
2 0.2710192155 7.3748080024
3 0.4029143514 10.9638572202
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.846447106050096
@@ 3 2 -7.735109587741744
@@ 3 3 -7.603214451864968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6710 %
||T1||/||T2|| : 7.6709
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 | | 0.851740 |
| 3 1 | 2 1 | 2 | | -0.473388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0157 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9843 %
||T1||/||T2|| : 7.0281
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 | | 0.491831 |
| 3 1 | 2 1 | 2 | | 0.841036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1908 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8092 %
||T1||/||T2|| : 7.3669
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 | | -0.224208 |
| 3 1 | 3 1 | 3 | | -0.961980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030410 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.028735 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027884 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.059568 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.070411 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.054098 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.049732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026902
*******************************************************************************
--------------------------
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 0.4304299919 11.7125958840
2 0.5995496078 16.3145747311
3 0.6967608051 18.9598259705
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.575698811426570
@@ 4 2 -7.406579195471947
@@ 4 3 -7.309367998167265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3872 %
Double Excitation Contribution : 10.6128 %
||T1||/||T2|| : 2.9022
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 | | 0.945448 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.073696 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.114681 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.155651 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.131669 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.127638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.945448
Printed all double excitations greater than 0.065155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0126 %
Double Excitation Contribution : 98.9874 %
||T1||/||T2|| : 0.1011
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 | | -0.100627 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.551905 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.442165 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252441 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.442165 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.243182 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.252441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.100627
Printed all double excitations greater than 0.198985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9598 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 | -0.631106 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304757 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.631107 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
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 0.4312602673 11.7351888277
2 0.5827875790 15.8584567245
3 0.7017239469 19.0948799292
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.574868535996051
@@ 4 2 -7.423341224300923
@@ 4 3 -7.304404856356384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9333 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0667 %
||T1||/||T2|| : 6.8838
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 | | 0.989613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.060939 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082050 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.068272 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.066981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8585 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 | -0.541336 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.446481 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.268804 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.446472 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.283797 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.268815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
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 : 19.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1915 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8085 %
||T1||/||T2|| : 0.0438
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 | | 0.043756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.629471 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.301450 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.629456 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.008751
Printed all double excitations greater than 0.199808
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 9
Number of t2 amplitudes : 66
Total number of amplitudes in ccsd : 75
Iter. 1: Coupled cluster RSTAR energy : -8.0061288032856179
Iter. 1: Coupled cluster CC3 energy : -8.0061288077003248
CC3 energy converged to within 0.10D-07 is -8.006128807700
Final 2-norm of the CC vector function: 1.03198007D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9744110200
Total RSTAR energy: -8.0061288033
Total CC3 energy: -8.0061288077
+--------------------------------------------+
! 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= 0.281608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1382352622 3.7615728306
2 0.2445468811 6.6544591377
3 0.2816078678 7.6629398876
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.867893545517019
@@ 1 2 -7.761581926644847
@@ 1 3 -7.724520939887680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2357 %
Double Excitation Contribution : 8.7643 %
||T1||/||T2|| : 3.2264
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 | | 0.906562 |
| 1 1 | 3 1 | 3 | | 0.262089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113644 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.173345 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.132926 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.122361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9651 %
Double Excitation Contribution : 7.0349 %
||T1||/||T2|| : 3.6352
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 | | 0.942982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089565 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.167148 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.103036 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.065915 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.115581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192837
Printed all double excitations greater than 0.053047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8399 %
Double Excitation Contribution : 8.1601 %
||T1||/||T2|| : 3.3548
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 | | -0.284457 |
| 1 1 | 3 1 | 3 | | 0.902681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.114167 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.156984 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.130085 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.126575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.191666
Printed all double excitations greater than 0.057132
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= 0.281608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138235 3.761573
2 0.244547 6.654459
3 0.281608 7.662940
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 -7.724520939887680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2357 %
Double Excitation Contribution : 8.7643 %
||T1||/||T2|| : 3.2264
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 | | 0.906562 |
| 1 1 | 3 1 | 3 | | 0.262089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113644 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.173345 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.132926 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.122361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9651 %
Double Excitation Contribution : 7.0349 %
||T1||/||T2|| : 3.6352
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 | | 0.942982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089565 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.167148 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.103036 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.065915 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.115581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192837
Printed all double excitations greater than 0.053047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8399 %
Double Excitation Contribution : 8.1601 %
||T1||/||T2|| : 3.3548
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 | | -0.284457 |
| 1 1 | 3 1 | 3 | | 0.902681 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.114167 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.156984 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.130085 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | 0.126575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.191666
Printed all double excitations greater than 0.057132
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= 0.244547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138235 3.761573
2 0.244547 6.654459
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 -7.761581926644847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2357 %
Double Excitation Contribution : 8.7643 %
||T1||/||T2|| : 3.2264
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 | | 0.906562 |
| 1 1 | 3 1 | 3 | | 0.262089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113644 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.173345 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.132926 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.122361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9651 %
Double Excitation Contribution : 7.0349 %
||T1||/||T2|| : 3.6352
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 | | 0.942982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089565 |
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.167148 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.103036 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.065915 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.115581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.192837
Printed all double excitations greater than 0.053047
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138235 3.761573
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 -7.867893545517018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2357 %
Double Excitation Contribution : 8.7643 %
||T1||/||T2|| : 3.2264
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 | | 0.906562 |
| 1 1 | 3 1 | 3 | | 0.262089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.113644 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.173345 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.132926 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | 0.122361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.191035
Printed all double excitations greater than 0.059209
--------------------------
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= 0.281215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1251057050 3.4042994050
2 0.2188016725 5.9538963768
3 0.2812148894 7.6522464022
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.881023102721264
@@ 1 2 -7.787327135177360
@@ 1 3 -7.724913918257809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7697 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2303 %
||T1||/||T2|| : 8.9600
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 | | 0.901333 |
| 1 1 | 2 1 | 2 | | -0.304310 |
| 1 1 | 3 1 | 3 | | 0.234085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058719 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.055224 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024937 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.058831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5567 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4433 %
||T1||/||T2|| : 8.2636
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 | | 0.252040 |
| 1 1 | 2 1 | 2 | | 0.920584 |
| 1 1 | 3 1 | 3 | | 0.218580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077101 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024117 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.045089 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029418 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8211 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1789 %
||T1||/||T2|| : 6.7003
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 | | -0.295140 |
| 1 1 | 3 1 | 3 | | 0.931274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038455 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058301 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.079052 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.065798 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.064507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029522
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= 0.281215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125106 3.404299
2 0.218802 5.953896
3 0.281215 7.652246
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 -7.724913918257809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7697 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2303 %
||T1||/||T2|| : 8.9600
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 | | 0.901333 |
| 1 1 | 2 1 | 2 | | -0.304310 |
| 1 1 | 3 1 | 3 | | 0.234085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058719 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.055224 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024937 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.058831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5567 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4433 %
||T1||/||T2|| : 8.2636
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 | | 0.252040 |
| 1 1 | 2 1 | 2 | | 0.920584 |
| 1 1 | 3 1 | 3 | | 0.218580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077101 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024117 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.045089 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029418 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8211 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1789 %
||T1||/||T2|| : 6.7003
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 | | -0.295140 |
| 1 1 | 3 1 | 3 | | 0.931274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038455 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.058301 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.079052 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.065798 |
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | 0.064507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197809
Printed all double excitations greater than 0.029522
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= 0.218802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125106 3.404299
2 0.218802 5.953896
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 -7.787327135177360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7697 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2303 %
||T1||/||T2|| : 8.9600
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 | | 0.901333 |
| 1 1 | 2 1 | 2 | | -0.304310 |
| 1 1 | 3 1 | 3 | | 0.234085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058719 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.055224 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024937 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.058831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5567 %
Double Excitation Contribution (+/-): 0.0000 % / 1.4433 %
||T1||/||T2|| : 8.2636
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 | | 0.252040 |
| 1 1 | 2 1 | 2 | | 0.920584 |
| 1 1 | 3 1 | 3 | | 0.218580 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.077101 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024117 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.045089 |
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029418 |
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.054021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024027
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125106 3.404299
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 -7.881023102721264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7697 %
Double Excitation Contribution (+/-): 0.0000 % / 1.2303 %
||T1||/||T2|| : 8.9600
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 | | 0.901333 |
| 1 1 | 2 1 | 2 | | -0.304310 |
| 1 1 | 3 1 | 3 | | 0.234085 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.058719 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.055224 |
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.024937 |
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | 0.058831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022184
*******************************************************************************
--------------------------
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= 0.446103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1756865468 4.7806741242
2 0.2816722421 7.6646916019
3 0.4461033958 12.1390909004
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.830442260947048
@@ 2 2 -7.724456565568411
@@ 2 3 -7.560025411904151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6911 %
Double Excitation Contribution : 9.3089 %
||T1||/||T2|| : 3.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.878053 |
| 2 1 | 2 1 | 2 | | -0.364263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3919 %
Double Excitation Contribution : 8.6081 %
||T1||/||T2|| : 3.2584
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 | | 0.373416 |
| 2 1 | 2 1 | 2 | | 0.878921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7693 %
Double Excitation Contribution : 8.2307 %
||T1||/||T2|| : 3.3391
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 | | -0.954991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.103083 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159284 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.135574 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.063658 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.141645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057378
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= 0.446103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175687 4.780674
2 0.281672 7.664692
3 0.446103 12.139091
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 -7.560025411904151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6911 %
Double Excitation Contribution : 9.3089 %
||T1||/||T2|| : 3.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.878053 |
| 2 1 | 2 1 | 2 | | -0.364263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3919 %
Double Excitation Contribution : 8.6081 %
||T1||/||T2|| : 3.2584
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 | | 0.373416 |
| 2 1 | 2 1 | 2 | | 0.878921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7693 %
Double Excitation Contribution : 8.2307 %
||T1||/||T2|| : 3.3391
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 | | -0.954991 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.103083 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159284 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.135574 |
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.063658 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.141645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057378
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= 0.281672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175687 4.780674
2 0.281672 7.664692
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 -7.724456565568411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6911 %
Double Excitation Contribution : 9.3089 %
||T1||/||T2|| : 3.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.878053 |
| 2 1 | 2 1 | 2 | | -0.364263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3919 %
Double Excitation Contribution : 8.6081 %
||T1||/||T2|| : 3.2584
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 | | 0.373416 |
| 2 1 | 2 1 | 2 | | 0.878921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175687 4.780674
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 -7.830442260947048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6911 %
Double Excitation Contribution : 9.3089 %
||T1||/||T2|| : 3.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.878053 |
| 2 1 | 2 1 | 2 | | -0.364263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061021
*******************************************************************************
--------------------------
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= 0.402914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1596817018 4.3451601383
2 0.2710192202 7.3748081281
3 0.4029143569 10.9638573685
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.846447105924162
@@ 2 2 -7.735109587539922
@@ 2 3 -7.603214450831174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6710 %
||T1||/||T2|| : 7.6709
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 | | 0.851740 |
| 2 1 | 2 1 | 2 | | -0.473388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0157 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9843 %
||T1||/||T2|| : 7.0281
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 | | 0.491831 |
| 2 1 | 2 1 | 2 | | 0.841036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1908 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8092 %
||T1||/||T2|| : 7.3669
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 | | -0.224208 |
| 2 1 | 3 1 | 3 | | -0.961980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030410 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.028735 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027884 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.059568 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.070411 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.054098 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.049732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026902
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= 0.402914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159682 4.345160
2 0.271019 7.374808
3 0.402914 10.963857
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 -7.603214450831174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6710 %
||T1||/||T2|| : 7.6709
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 | | 0.851740 |
| 2 1 | 2 1 | 2 | | -0.473388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0157 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9843 %
||T1||/||T2|| : 7.0281
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 | | 0.491831 |
| 2 1 | 2 1 | 2 | | 0.841036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1908 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8092 %
||T1||/||T2|| : 7.3669
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 | | -0.224208 |
| 2 1 | 3 1 | 3 | | -0.961980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030410 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.028735 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027884 |
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.059568 |
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.070411 |
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.054098 |
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.049732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026902
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= 0.271019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159682 4.345160
2 0.271019 7.374808
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 -7.735109587539922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6710 %
||T1||/||T2|| : 7.6709
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 | | 0.851740 |
| 2 1 | 2 1 | 2 | | -0.473388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0157 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9843 %
||T1||/||T2|| : 7.0281
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 | | 0.491831 |
| 2 1 | 2 1 | 2 | | 0.841036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 |
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028173
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159682 4.345160
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 -7.846447105924162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6710 %
||T1||/||T2|| : 7.6709
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 | | 0.851740 |
| 2 1 | 2 1 | 2 | | -0.473388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 |
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 |
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 |
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025854
*******************************************************************************
--------------------------
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= 0.446103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1756865468 4.7806741242
2 0.2816722421 7.6646916019
3 0.4461033958 12.1390909004
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.830442260947048
@@ 3 2 -7.724456565568411
@@ 3 3 -7.560025411904151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6911 %
Double Excitation Contribution : 9.3089 %
||T1||/||T2|| : 3.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.878053 |
| 3 1 | 2 1 | 2 | | -0.364263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3919 %
Double Excitation Contribution : 8.6081 %
||T1||/||T2|| : 3.2584
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 | | 0.373416 |
| 3 1 | 2 1 | 2 | | 0.878921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7693 %
Double Excitation Contribution : 8.2307 %
||T1||/||T2|| : 3.3391
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 | | -0.954991 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.103083 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159284 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.135574 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.063658 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.141645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057378
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= 0.446103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175687 4.780674
2 0.281672 7.664692
3 0.446103 12.139091
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 -7.560025411904151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6911 %
Double Excitation Contribution : 9.3089 %
||T1||/||T2|| : 3.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.878053 |
| 3 1 | 2 1 | 2 | | -0.364263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3919 %
Double Excitation Contribution : 8.6081 %
||T1||/||T2|| : 3.2584
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 | | 0.373416 |
| 3 1 | 2 1 | 2 | | 0.878921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7693 %
Double Excitation Contribution : 8.2307 %
||T1||/||T2|| : 3.3391
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 | | -0.954991 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.103083 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159284 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.135574 |
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.063658 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.141645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.191593
Printed all double excitations greater than 0.057378
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= 0.281672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175687 4.780674
2 0.281672 7.664692
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 -7.724456565568412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6911 %
Double Excitation Contribution : 9.3089 %
||T1||/||T2|| : 3.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.878053 |
| 3 1 | 2 1 | 2 | | -0.364263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3919 %
Double Excitation Contribution : 8.6081 %
||T1||/||T2|| : 3.2584
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 | | 0.373416 |
| 3 1 | 2 1 | 2 | | 0.878921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076184 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.117703 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.142088 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.140200 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | 0.126213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.191198
Printed all double excitations greater than 0.058679
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175687 4.780674
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 -7.830442260947048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6911 %
Double Excitation Contribution : 9.3089 %
||T1||/||T2|| : 3.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.878053 |
| 3 1 | 2 1 | 2 | | -0.364263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.117360 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.161195 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.125984 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.124414 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.065816 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.069376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.190464
Printed all double excitations greater than 0.061021
*******************************************************************************
--------------------------
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= 0.402914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1596817018 4.3451601383
2 0.2710192202 7.3748081281
3 0.4029143569 10.9638573685
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.846447105924162
@@ 3 2 -7.735109587539922
@@ 3 3 -7.603214450831174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6710 %
||T1||/||T2|| : 7.6709
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 | | 0.851740 |
| 3 1 | 2 1 | 2 | | -0.473388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0157 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9843 %
||T1||/||T2|| : 7.0281
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 | | 0.491831 |
| 3 1 | 2 1 | 2 | | 0.841036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1908 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8092 %
||T1||/||T2|| : 7.3669
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 | | -0.224208 |
| 3 1 | 3 1 | 3 | | -0.961980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030410 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.028735 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027884 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.059568 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.070411 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.054098 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.049732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026902
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= 0.402914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159682 4.345160
2 0.271019 7.374808
3 0.402914 10.963857
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 -7.603214450831174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6710 %
||T1||/||T2|| : 7.6709
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 | | 0.851740 |
| 3 1 | 2 1 | 2 | | -0.473388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0157 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9843 %
||T1||/||T2|| : 7.0281
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 | | 0.491831 |
| 3 1 | 2 1 | 2 | | 0.841036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1908 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8092 %
||T1||/||T2|| : 7.3669
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 | | -0.224208 |
| 3 1 | 3 1 | 3 | | -0.961980 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030410 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.028735 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027884 |
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.059568 |
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.070411 |
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.054098 |
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | 0.049732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026902
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= 0.271019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159682 4.345160
2 0.271019 7.374808
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 -7.735109587539922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6710 %
||T1||/||T2|| : 7.6709
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 | | 0.851740 |
| 3 1 | 2 1 | 2 | | -0.473388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0157 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9843 %
||T1||/||T2|| : 7.0281
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 | | 0.491831 |
| 3 1 | 2 1 | 2 | | 0.841036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032171 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047779 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.034870 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.037313 |
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.049330 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.068645 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.051871 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.052415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028173
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159682 4.345160
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 -7.846447105924162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3290 %
Double Excitation Contribution (+/-): 0.0000 % / 1.6710 %
||T1||/||T2|| : 7.6709
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 | | 0.851740 |
| 3 1 | 2 1 | 2 | | -0.473388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.047883 |
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.069019 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.052038 |
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.055170 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.030233 |
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.027143 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.026916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025854
*******************************************************************************
--------------------------
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= 0.696761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4304299956 11.7125959849
2 0.5995496123 16.3145748522
3 0.6967608095 18.9598260906
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.575698812130509
@@ 4 2 -7.406579195439722
@@ 4 3 -7.309367998167263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3872 %
Double Excitation Contribution : 10.6128 %
||T1||/||T2|| : 2.9022
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 | | 0.945448 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.073696 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.114681 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.155651 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.131669 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.127638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.189090
Printed all double excitations greater than 0.065155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0126 %
Double Excitation Contribution : 98.9874 %
||T1||/||T2|| : 0.1011
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 | | -0.100627 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.551905 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.442165 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252441 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.442165 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.243182 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.252441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.020125
Printed all double excitations greater than 0.198985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9598 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 | -0.631106 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304757 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.631107 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
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= 0.696761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430430 11.712596
2 0.599550 16.314575
3 0.696761 18.959826
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 -7.309367998167263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3872 %
Double Excitation Contribution : 10.6128 %
||T1||/||T2|| : 2.9022
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 | | 0.945448 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.073696 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.114681 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.155651 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.131669 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.127638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.945448
Printed all double excitations greater than 0.065155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0126 %
Double Excitation Contribution : 98.9874 %
||T1||/||T2|| : 0.1011
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 | | -0.100627 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.551905 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.442165 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252441 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.442165 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.243182 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.252441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.100627
Printed all double excitations greater than 0.198985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9598 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 | -0.631106 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.304757 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.631107 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.304757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
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= 0.599550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430430 11.712596
2 0.599550 16.314575
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 -7.406579195439721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3872 %
Double Excitation Contribution : 10.6128 %
||T1||/||T2|| : 2.9022
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 | | 0.945448 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.073696 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.114681 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.155651 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.131669 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.127638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.945448
Printed all double excitations greater than 0.065155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0126 %
Double Excitation Contribution : 98.9874 %
||T1||/||T2|| : 0.1011
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 | | -0.100627 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.551905 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.442165 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.252441 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.442165 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.243182 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.252441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.100627
Printed all double excitations greater than 0.198985
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430430 11.712596
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 -7.575698812130509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3872 %
Double Excitation Contribution : 10.6128 %
||T1||/||T2|| : 2.9022
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 | | 0.945448 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.073696 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.114681 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.155651 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.131669 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | 0.127638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.945448
Printed all double excitations greater than 0.065155
*******************************************************************************
--------------------------
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= 0.701724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4312602722 11.7351889623
2 0.5827875834 15.8584568447
3 0.7017239513 19.0948800495
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.574868535463273
@@ 4 2 -7.423341224300922
@@ 4 3 -7.304404856350952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9333 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0667 %
||T1||/||T2|| : 6.8838
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 | | 0.989613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.060939 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082050 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.068272 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.066981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8585 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 | -0.541336 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.446481 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.268804 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.446472 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.283797 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.268815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
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 : 19.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1915 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8085 %
||T1||/||T2|| : 0.0438
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 | | 0.043756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.629471 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.301450 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.629456 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.008751
Printed all double excitations greater than 0.199808
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= 0.701724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431260 11.735189
2 0.582788 15.858457
3 0.701724 19.094880
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 -7.304404856350952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9333 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0667 %
||T1||/||T2|| : 6.8838
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 | | 0.989613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.060939 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082050 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.068272 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.066981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8585 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 | -0.541336 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.446481 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.268804 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.446472 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.283797 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.268815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
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 : 19.0949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1915 %
Double Excitation Contribution (+/-): 0.0000 % / 99.8085 %
||T1||/||T2|| : 0.0438
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 | | 0.043756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.629471 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.301450 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.629456 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.301474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.043756
Printed all double excitations greater than 0.199808
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= 0.582788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431260 11.735189
2 0.582788 15.858457
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 -7.423341224300922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9333 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0667 %
||T1||/||T2|| : 6.8838
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 | | 0.989613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.060939 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082050 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.068272 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.066981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8585 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 | -0.541336 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.446481 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.268804 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.446472 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.283797 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.268815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
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= 0.431260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431260 11.735189
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 -7.574868535463272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9333 %
Double Excitation Contribution (+/-): 0.0000 % / 2.0667 %
||T1||/||T2|| : 6.8838
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 | | 0.989613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.060939 |
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.082050 |
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.068272 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | -0.066981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028752
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9744110200
Total MP2 energy: -7.9976116436
Total CC2 energy: -7.9977083004
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1473976 | 4.01089 | 32350.041 | 96.28 |
| ^1A1 | 2 | 0.2538348 | 6.90720 | 55710.310 | 97.25 |
| ^1A1 | 3 | 0.2883424 | 7.84619 | 63283.831 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1280174 | 3.48353 | 28096.564 | 99.51 |
| ^3A1 | 2 | 0.2220446 | 6.04214 | 48733.160 | 99.40 |
| ^3A1 | 3 | 0.2885967 | 7.85312 | 63339.660 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1848260 | 5.02937 | 40564.616 | 95.57 |
| ^1B1 | 2 | 0.2900349 | 7.89225 | 63655.298 | 96.12 |
| ^1B1 | 3 | 0.4558213 | 12.40353 | 100041.209 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1649520 | 4.48857 | 36202.787 | 99.45 |
| ^3B1 | 2 | 0.2773093 | 7.54597 | 60862.346 | 99.18 |
| ^3B1 | 3 | 0.4092419 | 11.13604 | 89818.214 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1848260 | 5.02937 | 40564.616 | 95.57 |
| ^1B2 | 2 | 0.2900349 | 7.89225 | 63655.298 | 96.12 |
| ^1B2 | 3 | 0.4558213 | 12.40353 | 100041.209 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1649520 | 4.48857 | 36202.787 | 99.45 |
| ^3B2 | 2 | 0.2773093 | 7.54597 | 60862.346 | 99.18 |
| ^3B2 | 3 | 0.4092419 | 11.13604 | 89818.214 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4426170 | 12.04422 | 97143.194 | 95.40 |
| ^1A2 | 2 | 0.7134587 | 19.41420 | 156586.089 | 0.22 |
| ^1A2 | 3 | 0.8510025 | 23.15696 | 186773.465 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4408744 | 11.99680 | 96760.738 | 99.39 |
| ^3A2 | 2 | 0.7128000 | 19.39627 | 156441.515 | 0.00 |
| ^3A2 | 3 | 0.8510027 | 23.15696 | 186773.494 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8503106665
2 ^1A1 -7.7438734507
3 ^1A1 -7.7093659463
1 ^3A1 -7.8696909325
2 ^3A1 -7.7756636844
3 ^3A1 -7.7091115722
1 ^1B1 -7.8128823107
2 ^1B1 -7.7076734204
3 ^1B1 -7.5418870101
1 ^3B1 -7.8327562621
2 ^3B1 -7.7203990457
3 ^3B1 -7.5884663996
1 ^1B2 -7.8128823107
2 ^1B2 -7.7076734204
3 ^1B2 -7.5418870101
1 ^3B2 -7.8327562621
2 ^3B2 -7.7203990457
3 ^3B2 -7.5884663996
1 ^1A2 -7.5550913383
2 ^1A2 -7.2842495763
3 ^1A2 -7.1467057675
1 ^3A2 -7.5568339341
2 ^3A2 -7.2849083035
3 ^3A2 -7.1467056385
Total SCF energy: -7.9744110200
Total RSTAR energy: -7.9977083004
Total CCSD energy: -8.0061288033
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1382353 | 3.76157 | 30339.131 | 91.24 |
| ^1A1 | 2 | 0.2445469 | 6.65446 | 53671.836 | 92.97 |
| ^1A1 | 3 | 0.2816079 | 7.66294 | 61805.782 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1251057 | 3.40430 | 27457.528 | 98.77 |
| ^3A1 | 2 | 0.2188017 | 5.95390 | 48021.414 | 98.56 |
| ^3A1 | 3 | 0.2812149 | 7.65225 | 61719.533 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1756865 | 4.78067 | 38558.739 | 90.69 |
| ^1B1 | 2 | 0.2816722 | 7.66469 | 61819.910 | 91.39 |
| ^1B1 | 3 | 0.4461034 | 12.13909 | 97908.377 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1596817 | 4.34516 | 35046.081 | 98.33 |
| ^3B1 | 2 | 0.2710192 | 7.37481 | 59481.842 | 98.02 |
| ^3B1 | 3 | 0.4029144 | 10.96386 | 88429.478 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1756865 | 4.78067 | 38558.739 | 90.69 |
| ^1B2 | 2 | 0.2816722 | 7.66469 | 61819.910 | 91.39 |
| ^1B2 | 3 | 0.4461034 | 12.13909 | 97908.377 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1596817 | 4.34516 | 35046.081 | 98.33 |
| ^3B2 | 2 | 0.2710192 | 7.37481 | 59481.842 | 98.02 |
| ^3B2 | 3 | 0.4029144 | 10.96386 | 88429.478 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4304300 | 11.71260 | 94468.463 | 89.39 |
| ^1A2 | 2 | 0.5995496 | 16.31457 | 131585.928 | 1.01 |
| ^1A2 | 3 | 0.6967608 | 18.95983 | 152921.319 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4312603 | 11.73519 | 94650.687 | 97.93 |
| ^3A2 | 2 | 0.5827876 | 15.85846 | 127907.088 | 0.00 |
| ^3A2 | 3 | 0.7017239 | 19.09488 | 154010.603 | 0.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8678935499
2 ^1A1 -7.7615819236
3 ^1A1 -7.7245209395
1 ^3A1 -7.8810230987
2 ^3A1 -7.7873271383
3 ^3A1 -7.7249139187
1 ^1B1 -7.8304422602
2 ^1B1 -7.7244565650
3 ^1B1 -7.5600254110
1 ^3B1 -7.8464471061
2 ^3B1 -7.7351095877
3 ^3B1 -7.6032144519
1 ^1B2 -7.8304422602
2 ^1B2 -7.7244565650
3 ^1B2 -7.5600254110
1 ^3B2 -7.8464471061
2 ^3B2 -7.7351095877
3 ^3B2 -7.6032144519
1 ^1A2 -7.5756988114
2 ^1A2 -7.4065791955
3 ^1A2 -7.3093679982
1 ^3A2 -7.5748685360
2 ^3A2 -7.4233412243
3 ^3A2 -7.3044048564
Total SCF energy: -7.9744110200
Total RSTAR energy: -8.0061288033
Total CC3 energy: -8.0061288077
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1382353 | 3.76157 | 30339.133 | 91.24 |
| ^1A1 | 2 | 0.2445469 | 6.65446 | 53671.836 | 92.97 |
| ^1A1 | 3 | 0.2816079 | 7.66294 | 61805.782 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1251057 | 3.40430 | 27457.528 | 98.77 |
| ^3A1 | 2 | 0.2188017 | 5.95390 | 48021.416 | 98.56 |
| ^3A1 | 3 | 0.2812149 | 7.65225 | 61719.534 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1756865 | 4.78067 | 38558.740 | 90.69 |
| ^1B1 | 2 | 0.2816722 | 7.66469 | 61819.911 | 91.39 |
| ^1B1 | 3 | 0.4461034 | 12.13909 | 97908.377 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1596817 | 4.34516 | 35046.082 | 98.33 |
| ^3B1 | 2 | 0.2710192 | 7.37481 | 59481.843 | 98.02 |
| ^3B1 | 3 | 0.4029144 | 10.96386 | 88429.479 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1756865 | 4.78067 | 38558.740 | 90.69 |
| ^1B2 | 2 | 0.2816722 | 7.66469 | 61819.911 | 91.39 |
| ^1B2 | 3 | 0.4461034 | 12.13909 | 97908.377 | 91.77 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1596817 | 4.34516 | 35046.082 | 98.33 |
| ^3B2 | 2 | 0.2710192 | 7.37481 | 59481.843 | 98.02 |
| ^3B2 | 3 | 0.4029144 | 10.96386 | 88429.479 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4304300 | 11.71260 | 94468.464 | 89.39 |
| ^1A2 | 2 | 0.5995496 | 16.31457 | 131585.929 | 1.01 |
| ^1A2 | 3 | 0.6967608 | 18.95983 | 152921.320 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4312603 | 11.73519 | 94650.688 | 97.93 |
| ^3A2 | 2 | 0.5827876 | 15.85846 | 127907.089 | 0.00 |
| ^3A2 | 3 | 0.7017240 | 19.09488 | 154010.604 | 0.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8678935455
2 ^1A1 -7.7615819266
3 ^1A1 -7.7245209399
1 ^3A1 -7.8810231027
2 ^3A1 -7.7873271352
3 ^3A1 -7.7249139183
1 ^1B1 -7.8304422609
2 ^1B1 -7.7244565656
3 ^1B1 -7.5600254119
1 ^3B1 -7.8464471059
2 ^3B1 -7.7351095875
3 ^3B1 -7.6032144508
1 ^1B2 -7.8304422609
2 ^1B2 -7.7244565656
3 ^1B2 -7.5600254119
1 ^3B2 -7.8464471059
2 ^3B2 -7.7351095875
3 ^3B2 -7.6032144508
1 ^1A2 -7.5756988121
2 ^1A2 -7.4065791954
3 ^1A2 -7.3093679982
1 ^3A2 -7.5748685355
2 ^3A2 -7.4233412243
3 ^3A2 -7.3044048564
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 115.775 16.047
Date and time (Linux) : Wed Oct 9 17:21:57 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 minute 56 seconds
Total wall time used in DALTON: 16.15 seconds
Date and time (Linux) : Wed Oct 9 17:21:57 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink