loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/LIF/DZ/lif_lif-21.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8518 lines
360 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 16:39:49 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.56636347 Isotope 1
3 : 0.00000000 0.00000000 -1.53363653 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
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 54 30
----------------------------------------------------------------------
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 -1.5336365256
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5663634744
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.327525 0.000000 1.000000 0.000000
IC 6.327525 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79869.93 MHz ( 2.664174 cm-1)
@ Nuclear repulsion energy : 12.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
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 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.49636169 1.26162550 4.20832969
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 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: 6 2 2 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
-26.383409 -2.629081 -1.527804 -0.663935 -0.180053
-0.104918
Huckel EWMO eigenvalues for symmetry : 2
-0.740977 -0.119023
Huckel EWMO eigenvalues for symmetry : 3
-0.740977 -0.119023
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:39:49 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 12
@ 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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 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 -106.653815920 1.51D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.966186
@ MULPOP Li 0.63; F -0.63;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.736561542 6.15D-01 -8.27D-02 4 1 1 0
Virial theorem: -V/T = 1.995500
@ MULPOP Li 0.55; F -0.55;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.753577997 1.17D-01 -1.70D-02 4 1 1 0
Virial theorem: -V/T = 1.985687
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.755734316 3.34D-02 -2.16D-03 4 1 1 0
Virial theorem: -V/T = 1.986897
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.755990755 6.49D-03 -2.56D-04 4 1 1 0
Virial theorem: -V/T = 1.986798
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 6 -106.756001658 1.29D-03 -1.09D-05 4 1 1 0
Virial theorem: -V/T = 1.986785
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 7 -106.756001897 2.72D-04 -2.39D-07 4 1 1 0
Virial theorem: -V/T = 1.986803
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 8 -106.756001906 3.54D-05 -8.57D-09 4 1 1 0
Virial theorem: -V/T = 1.986800
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 9 -106.756001906 4.28D-06 -2.57D-10 4 1 1 0
Virial theorem: -V/T = 1.986800
@ MULPOP Li 0.63; F -0.63;
-----------------------------------------------------------------------------
@ 10 -106.756001906 9.77D-07 -2.74D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.756001906032 9.77D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.12205057 -2.44154678 -1.41304727 -0.51759519 0.00948136
0.08306527 0.15575534 0.32432469 0.37739669 0.51237757
0.78385130 1.88715342 2.44325003 4.09383910 4.10029750
8.34721272
2 B1 -0.53379594 0.05394524 0.22859412 0.45098457 1.84644412
4.05852452
3 B2 -0.53379594 0.05394524 0.22859412 0.45098457 1.84644412
4.05852452
4 A2 0.37739669 4.10029750
E(LUMO) : 0.00948136 au (symmetry 1)
- E(HOMO) : -0.51759519 au (symmetry 1)
------------------------------------------
gap : 0.52707655 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.756001906032
@ Nuclear repulsion: 12.857142857143
@ Electronic energy: -119.613144763175
@ Final gradient norm: 0.000000976563
Date and time (Linux) : Wed Oct 9 16:39:49 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 0.0007 0.9668 0.3010 -0.3746 0.1381 -0.1993 0.2528
2 Li :s 0.0017 0.0033 0.0651 -0.2509 0.0543 -0.2690 0.9155
3 Li :s -0.0002 -0.0028 0.0062 -0.0710 -0.9282 0.5867 -1.4918
4 Li :pz 0.0007 -0.0022 -0.0480 0.0602 0.1024 -0.4274 -0.7636
5 Li :pz -0.0002 0.0011 0.0115 -0.0587 0.4969 1.0522 0.3637
6 Li :dxx -0.0003 -0.0011 -0.0200 0.0739 0.0197 0.0818 0.1448
7 Li :dyy -0.0003 -0.0011 -0.0200 0.0739 0.0197 0.0818 0.1448
8 Li :dzz -0.0001 -0.0004 -0.0289 0.0479 -0.0017 -0.0369 0.2338
9 F :s 1.0007 -0.0033 0.0095 -0.0004 -0.0056 -0.0115 -0.0166
10 F :s 0.0050 0.1290 -0.9410 -0.0340 0.0155 -0.1090 -0.0317
11 F :s -0.0028 -0.0236 -0.0380 0.0273 0.0675 0.1283 0.1858
12 F :pz -0.0005 -0.0794 0.0527 -0.9950 0.0259 -0.0801 0.0492
13 F :pz 0.0005 0.0225 0.0196 -0.0555 -0.0236 -0.0443 -0.1457
16 F :dzz -0.0006 0.0056 -0.0053 0.0106 0.0005 -0.0033 -0.0042
Orbital 8 9 10 11 12 13 14
1 Li :s -0.3754 0.0000 0.4791 -1.5324 0.8135 -1.1126 0.1806
2 Li :s -0.8173 0.0000 1.0956 -5.2102 1.4440 -2.2992 0.0553
3 Li :s 0.7212 -0.0000 -0.5561 -0.1157 -0.1455 0.3750 0.0351
4 Li :pz -0.7859 -0.0000 1.3750 -0.4819 -0.2321 -1.0625 0.0043
5 Li :pz 0.4561 0.0000 -0.4595 0.2111 -0.0275 0.3319 -0.0131
6 Li :dxx -0.2549 -0.4997 -0.2725 1.3201 -0.2135 0.4114 -0.0183
7 Li :dyy -0.2549 0.4997 -0.2725 1.3201 -0.2135 0.4114 -0.0183
8 Li :dzz 0.3289 -0.0000 0.6730 1.2349 -0.5848 0.0819 -0.0475
9 F :s 0.0048 0.0000 0.0670 -0.0252 -0.0303 -0.7566 0.0373
10 F :s 0.1768 0.0000 -0.1110 0.0239 -0.1305 -3.0630 0.1865
11 F :s 0.1046 -0.0000 -1.3495 0.7095 0.2755 4.9573 -0.1733
12 F :pz -0.1640 -0.0000 -0.1203 -0.0793 -1.3771 0.0642 -0.1128
13 F :pz -0.1145 0.0000 -0.0848 -0.4031 2.1149 -0.2986 0.1937
14 F :dxx -0.0018 -0.0050 0.0236 -0.0084 -0.0229 -0.1411 0.2826
15 F :dyy -0.0018 0.0050 0.0236 -0.0084 -0.0229 -0.1411 0.2826
16 F :dzz 0.0046 -0.0000 0.0216 0.0023 0.0177 -0.1668 -0.5885
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1629 0.1238 -1.2255 0.7028 -0.6036 0.1200
2 Li :px 0.0345 -1.0664 0.7086 -0.2545 0.1852 -0.0606
3 Li :dxz -0.0419 0.0963 0.3351 1.1325 -0.4800 0.0356
4 F :px -0.8956 0.0948 0.2079 -0.2970 -1.4145 0.0667
5 F :px -0.0453 -0.0196 0.0663 -0.4502 2.1163 -0.1119
6 F :dxz 0.0166 -0.0009 0.0037 0.0041 0.0190 1.0019
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1629 0.1238 -1.2255 0.7028 -0.6036 0.1200
2 Li :py 0.0345 -1.0664 0.7086 -0.2545 0.1852 -0.0606
3 Li :dyz -0.0419 0.0963 0.3351 1.1325 -0.4800 0.0356
4 F :py -0.8956 0.0948 0.2079 -0.2970 -1.4145 0.0667
5 F :py -0.0453 -0.0196 0.0663 -0.4502 2.1163 -0.1119
6 F :dyz 0.0166 -0.0009 0.0037 0.0041 0.0190 1.0019
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9994 -0.0675
2 F :dxy -0.0100 1.0016
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 16:39:49 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -106.9660195120079607
Iter. 1: Coupled cluster CC2 energy : -106.9657912378619784
Iter. 2: Coupled cluster CC2 energy : -106.9685808869448209
Iter. 3: Coupled cluster CC2 energy : -106.9695036730992825
Iter. 4: Coupled cluster CC2 energy : -106.9695376727824936
Iter. 5: Coupled cluster CC2 energy : -106.9695312558368414
Iter. 6: Coupled cluster CC2 energy : -106.9695456196535588
Iter. 7: Coupled cluster CC2 energy : -106.9695492134136430
Iter. 8: Coupled cluster CC2 energy : -106.9695476133961307
Iter. 9: Coupled cluster CC2 energy : -106.9695474390457264
Iter. 10: Coupled cluster CC2 energy : -106.9695475522854906
Iter. 11: Coupled cluster CC2 energy : -106.9695474892256755
Iter. 12: Coupled cluster CC2 energy : -106.9695474756862978
Iter. 13: Coupled cluster CC2 energy : -106.9695474987744035
Iter. 14: Coupled cluster CC2 energy : -106.9695474930228727
CC2 energy converged to within 0.10D-07 is -106.969547493023
Final 2-norm of the CC vector function: 6.11637687D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7560019060
Total MP2 energy: -106.9660195120
Total CC2 energy: -106.9695474930
+--------------------------------------------+
! 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: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2016400715 5.4869054578
2 0.2920724028 7.9476943692
3 0.3358174093 9.1380565479
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.767907421518046
@@ 1 2 -106.677475090240350
@@ 1 3 -106.633730083758564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3827 %
Double Excitation Contribution : 7.6173 %
||T1||/||T2|| : 3.4825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.873045 |
| 1 1 | 2 4 | 38 | | -0.301722 |
| 1 1 | 3 4 | 39 | | -0.240397 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.065677 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.069924 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.068233 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.087265 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.084767 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057479 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.087265 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.084767 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7270 %
Double Excitation Contribution : 7.2730 %
||T1||/||T2|| : 3.5706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.257579 |
| 1 1 | 2 4 | 38 | | 0.888011 |
| 1 1 | 3 4 | 39 | | -0.211930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.064454 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.062998 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.069389 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.076492 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.086890 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.059140 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.076492 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.086890 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.059140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192590
Printed all double excitations greater than 0.053937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5006 %
Double Excitation Contribution : 6.4994 %
||T1||/||T2|| : 3.7929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.651719 |
| 2 2 | 2 1 | 50 | | -0.194953 |
| 3 3 | 1 1 | 54 | | 0.651719 |
| 3 3 | 2 1 | 55 | | 0.194953 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.077286 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.069523 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.059055 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.059055 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.077286 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.069523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.193391
Printed all double excitations greater than 0.050988
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2011967537 5.4748421678
2 0.2891779000 7.8689309420
3 0.3281900853 8.9305065050
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.768350739285125
@@ 1 2 -106.680369593021865
@@ 1 3 -106.641357407723234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0428 %
Double Excitation Contribution (+/-): 1.0662 % / 1.8910 %
||T1||/||T2|| : 5.7285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.889811 |
| 1 1 | 2 4 | 38 | | -0.321778 |
| 1 1 | 3 4 | 39 | | -0.243226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.034760 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.034744 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.038443 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.044644 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.039093 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.043156 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.038443 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.044644 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.039093 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.043156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197021
Printed all double excitations greater than 0.034393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1447 %
Double Excitation Contribution (+/-): 1.0611 % / 1.7942 %
||T1||/||T2|| : 5.8329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.269503 |
| 1 1 | 2 4 | 38 | | 0.899386 |
| 1 1 | 3 4 | 39 | | -0.234879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.035210 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.036051 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.035409 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.038718 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.038501 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.043842 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.035409 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.038718 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.038501 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.043842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7973 %
Double Excitation Contribution (+/-): 0.8942 % / 1.3086 %
||T1||/||T2|| : 6.6632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.642956 |
| 2 2 | 2 1 | 50 | | 0.244059 |
| 3 3 | 1 1 | 54 | | 0.642956 |
| 3 3 | 2 1 | 55 | | 0.244059 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032679 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.032795 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.029980 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.029980 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197785
Printed all double excitations greater than 0.029683
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2620072184 7.1295790862
2 0.2774229158 7.5490615495
3 0.3524982408 9.5919650634
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.707540274603460
@@ 2 2 -106.692124577257204
@@ 2 3 -106.617049252233883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9493 %
Double Excitation Contribution : 7.0507 %
||T1||/||T2|| : 3.6308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.874739 |
| 1 2 | 2 1 | 22 | | -0.310357 |
| 1 2 | 3 1 | 23 | | -0.231096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.057326 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | 0.054684 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.060210 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.100679 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.089952 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.056324 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.083581 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.078067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.192820
Printed all double excitations greater than 0.053106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3772 %
Double Excitation Contribution : 7.6228 %
||T1||/||T2|| : 3.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.917583 |
| 2 1 | 2 4 | 17 | | 0.267565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.059935 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.089144 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.092579 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060454 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.086668 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.090986 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060413 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.067463 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.071319 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.071792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.192226
Printed all double excitations greater than 0.055219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3163 %
Double Excitation Contribution : 6.6837 %
||T1||/||T2|| : 3.7365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.266195 |
| 1 2 | 2 1 | 22 | | 0.888087 |
| 1 2 | 3 1 | 23 | | -0.219585 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.056549 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.057542 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.084162 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.094847 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057548 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.072141 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.079971 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.052365 |
| 1 1 2 1 | 12 1 1 4 | 32 37 | 1256 | 0.058144 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.054127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.193201
Printed all double excitations greater than 0.051706
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2607387337 7.0950618620
2 0.2762830392 7.5180439311
3 0.3494418439 9.5087962732
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.708808759290804
@@ 2 2 -106.693264453795322
@@ 2 3 -106.620105649129840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5726 %
Double Excitation Contribution (+/-): 0.7478 % / 1.6796 %
||T1||/||T2|| : 6.3401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.885197 |
| 1 2 | 2 1 | 22 | | -0.336579 |
| 1 2 | 3 1 | 23 | | -0.231111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.045270 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.044879 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.036449 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.042155 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.036242 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.039428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0698 %
Double Excitation Contribution (+/-): 1.0155 % / 1.9147 %
||T1||/||T2|| : 5.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.932635 |
| 2 1 | 2 4 | 17 | | 0.289159 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | -0.035437 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.044078 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.042498 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046643 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.040214 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.043955 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042015 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046143 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.036391 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.036579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5789 %
Double Excitation Contribution (+/-): 0.7545 % / 1.6666 %
||T1||/||T2|| : 6.3485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.295786 |
| 1 2 | 2 1 | 22 | | 0.892783 |
| 1 2 | 3 1 | 23 | | -0.230499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.042047 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.044230 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.033037 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.035990 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035447 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.040005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031120
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2620072184 7.1295790862
2 0.2774229158 7.5490615495
3 0.3524982408 9.5919650634
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.707540274603474
@@ 3 2 -106.692124577257189
@@ 3 3 -106.617049252233883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9493 %
Double Excitation Contribution : 7.0507 %
||T1||/||T2|| : 3.6308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.874739 |
| 1 3 | 2 1 | 24 | | -0.310357 |
| 1 3 | 3 1 | 25 | | -0.231096 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.078067 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.060210 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.100679 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.089952 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.056324 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.057326 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | 0.054684 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.083581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.192820
Printed all double excitations greater than 0.053106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3772 %
Double Excitation Contribution : 7.6228 %
||T1||/||T2|| : 3.4812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.917583 |
| 3 1 | 2 4 | 17 | | 0.267565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.086668 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.090986 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.060413 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.059935 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.089144 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.092579 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.060454 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.067463 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.071319 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.071792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.192226
Printed all double excitations greater than 0.055219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3163 %
Double Excitation Contribution : 6.6837 %
||T1||/||T2|| : 3.7365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.266195 |
| 1 3 | 2 1 | 24 | | 0.888087 |
| 1 3 | 3 1 | 25 | | -0.219585 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 3 4 | 12 41 | 1372 | 0.058144 |
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.054127 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.056549 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.072141 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.079971 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.052365 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.057542 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.084162 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.094847 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.193201
Printed all double excitations greater than 0.051706
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2607387337 7.0950618620
2 0.2762830392 7.5180439311
3 0.3494418439 9.5087962732
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.708808759290804
@@ 3 2 -106.693264453795308
@@ 3 3 -106.620105649129854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5726 %
Double Excitation Contribution (+/-): 0.7478 % / 1.6796 %
||T1||/||T2|| : 6.3401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.885197 |
| 1 3 | 2 1 | 24 | | -0.336579 |
| 1 3 | 3 1 | 25 | | -0.231111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.039428 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.045270 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.044879 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.042155 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.036449 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.036242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0698 %
Double Excitation Contribution (+/-): 1.0155 % / 1.9147 %
||T1||/||T2|| : 5.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.932635 |
| 3 1 | 2 4 | 17 | | 0.289159 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.043955 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.046143 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.035437 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.044078 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042498 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.046643 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.036391 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.036579 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.040214 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5789 %
Double Excitation Contribution (+/-): 0.7545 % / 1.6666 %
||T1||/||T2|| : 6.3485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.295786 |
| 1 3 | 2 1 | 24 | | 0.892783 |
| 1 3 | 3 1 | 25 | | -0.230499 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.035990 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.040005 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.042047 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.044230 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.033037 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031120
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3358182908 9.1380805363
2 0.3372754483 9.1777318087
3 0.4456955837 12.1279937691
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.633729202200868
@@ 4 2 -106.632272044706312
@@ 4 3 -106.523851909310267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0587 %
Double Excitation Contribution : 6.9413 %
||T1||/||T2|| : 3.6615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.650158 |
| 2 3 | 2 1 | 15 | | 0.194472 |
| 3 2 | 1 1 | 9 | | 0.650200 |
| 3 2 | 2 1 | 10 | | 0.194486 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067668 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.067989 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059812 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060284 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.059815 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.060288 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.067665 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.067985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192934
Printed all double excitations greater than 0.052693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3041 %
Double Excitation Contribution : 6.6959 %
||T1||/||T2|| : 3.7329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.651465 |
| 2 3 | 2 1 | 15 | | 0.193204 |
| 3 2 | 1 1 | 9 | | -0.651421 |
| 3 2 | 2 1 | 10 | | -0.193191 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066555 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.067802 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.059570 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.060424 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.059566 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.060420 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.066559 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.067806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5370 %
Double Excitation Contribution : 6.4630 %
||T1||/||T2|| : 3.8043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 15 | | 0.652934 |
| 3 2 | 2 1 | 10 | | 0.653589 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.064402 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.053857 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.070200 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.061204 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.064343 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.053803 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.070141 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.061143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.193429
Printed all double excitations greater than 0.050845
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3334997022 9.0749885314
2 0.3367734809 9.1640725811
3 0.4415892764 12.0162554640
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.636047790789391
@@ 4 2 -106.632774012101848
@@ 4 3 -106.527958216590108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6384 %
Double Excitation Contribution (+/-): 0.7059 % / 1.6557 %
||T1||/||T2|| : 6.4299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.657985 |
| 2 3 | 2 1 | 15 | | 0.217677 |
| 3 2 | 1 1 | 9 | | 0.657988 |
| 3 2 | 2 1 | 10 | | 0.217677 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.033181 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034027 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.033181 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.034026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5041 %
Double Excitation Contribution (+/-): 0.7387 % / 1.7572 %
||T1||/||T2|| : 6.2502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.664886 |
| 2 3 | 2 1 | 15 | | -0.200488 |
| 3 2 | 1 1 | 9 | | 0.664901 |
| 3 2 | 2 1 | 10 | | 0.200492 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034407 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.034760 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.034406 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.034760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197488
Printed all double excitations greater than 0.031597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7978 %
Double Excitation Contribution (+/-): 0.6593 % / 1.5429 %
||T1||/||T2|| : 6.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.215444 |
| 2 3 | 2 1 | 15 | | 0.658168 |
| 3 2 | 1 1 | 9 | | -0.215498 |
| 3 2 | 2 1 | 10 | | 0.658333 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.030293 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.030283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197786
Printed all double excitations greater than 0.029679
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -106.9695474930228727
Iter. 1: Coupled cluster CCSD energy : -106.9633100464435245
Iter. 2: Coupled cluster CCSD energy : -106.9653371029545639
Iter. 3: Coupled cluster CCSD energy : -106.9664694666308122
Iter. 4: Coupled cluster CCSD energy : -106.9664055453621643
Iter. 5: Coupled cluster CCSD energy : -106.9663812964682279
Iter. 6: Coupled cluster CCSD energy : -106.9663649926929452
Iter. 7: Coupled cluster CCSD energy : -106.9663567291705135
Iter. 8: Coupled cluster CCSD energy : -106.9663574301964388
Iter. 9: Coupled cluster CCSD energy : -106.9663592295171526
Iter. 10: Coupled cluster CCSD energy : -106.9663595316609417
Iter. 11: Coupled cluster CCSD energy : -106.9663598615283746
Iter. 12: Coupled cluster CCSD energy : -106.9663599373645440
Iter. 13: Coupled cluster CCSD energy : -106.9663599036482964
Iter. 14: Coupled cluster CCSD energy : -106.9663598797391018
Iter. 15: Coupled cluster CCSD energy : -106.9663598769738400
CCSD energy converged to within 0.10D-07 is -106.966359876974
Final 2-norm of the CC vector function: 1.75360488D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7560019060
Total RSTAR energy: -106.9695474930
Total CCSD energy: -106.9663598770
+--------------------------------------------+
! 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: 3130
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 0.2407376246 6.5508039974
2 0.3319115536 9.0317728080
3 0.3614722463 9.8361601750
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.725622252351798
@@ 1 2 -106.634448323400377
@@ 1 3 -106.604887630685269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3961 %
Double Excitation Contribution : 4.6039 %
||T1||/||T2|| : 4.5520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.862791 |
| 1 1 | 2 4 | 38 | | -0.350171 |
| 1 1 | 3 4 | 39 | | -0.254450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.061660 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.056669 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.063127 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050471 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.056669 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.063127 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195342
Printed all double excitations greater than 0.042913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5868 %
Double Excitation Contribution : 4.4132 %
||T1||/||T2|| : 4.6540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.297979 |
| 1 1 | 2 4 | 38 | | 0.865513 |
| 1 1 | 3 4 | 39 | | -0.271793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.063038 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.049375 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.062555 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.050972 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.049375 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.062555 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.050972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195537
Printed all double excitations greater than 0.042015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6527 %
Double Excitation Contribution : 4.3473 %
||T1||/||T2|| : 4.6907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.639570 |
| 2 2 | 2 1 | 50 | | -0.246138 |
| 3 3 | 1 1 | 54 | | 0.639570 |
| 3 3 | 2 1 | 55 | | 0.246138 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.061046 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.061509 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | -0.041895 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.042434 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.042434 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.061046 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.061509 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | 0.041895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.195604
Printed all double excitations greater than 0.041700
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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 0.2380731623 6.4783002889
2 0.3259187834 8.8687012367
3 0.3496851651 9.5154173802
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.728286714693766
@@ 1 2 -106.640441093562060
@@ 1 3 -106.616674711867077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3590 %
Double Excitation Contribution (+/-): 0.4889 % / 1.1521 %
||T1||/||T2|| : 7.7420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.867128 |
| 1 1 | 2 4 | 38 | | -0.378498 |
| 1 1 | 3 4 | 39 | | -0.252739 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.030727 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.029089 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.025655 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.031952 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.029089 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.025655 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.031952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198352
Printed all double excitations greater than 0.025620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4388 %
Double Excitation Contribution (+/-): 0.4896 % / 1.0717 %
||T1||/||T2|| : 7.9405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.310353 |
| 1 1 | 2 4 | 38 | | 0.861972 |
| 1 1 | 3 4 | 39 | | -0.308492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.031188 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.031635 |
| 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | 0.025506 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.031635 |
| 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | 0.025506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7484 %
Double Excitation Contribution (+/-): 0.4676 % / 0.7840 %
||T1||/||T2|| : 8.8823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.613510 |
| 2 2 | 2 1 | 50 | | 0.301601 |
| 3 3 | 1 1 | 54 | | 0.613510 |
| 3 3 | 2 1 | 55 | | 0.301601 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025035 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022375
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2886679928 7.8550556601
2 0.3154087135 8.5827076849
3 0.3790197979 10.3136533450
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.677691884213544
@@ 2 2 -106.650951163520702
@@ 2 3 -106.587340079029744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3407 %
Double Excitation Contribution : 4.6593 %
||T1||/||T2|| : 4.5235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.866616 |
| 1 2 | 2 1 | 22 | | -0.351565 |
| 1 2 | 3 1 | 23 | | -0.241488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.073494 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.078751 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057888 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.057293 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.060928 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.044692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195285
Printed all double excitations greater than 0.043171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4521 %
Double Excitation Contribution : 4.5479 %
||T1||/||T2|| : 4.5813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.897125 |
| 2 1 | 2 4 | 17 | | 0.359125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.058913 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.067737 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.052295 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.055971 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.065561 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.051628 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.042657 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.063230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6091 %
Double Excitation Contribution : 4.3909 %
||T1||/||T2|| : 4.6663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.297023 |
| 1 2 | 2 1 | 22 | | 0.871815 |
| 1 2 | 3 1 | 23 | | -0.276646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | 0.044845 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.064194 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.080203 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.058297 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.049958 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.060709 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.045253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041909
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2848813604 7.7520161523
2 0.3128911259 8.5142006422
3 0.3752086207 10.2099459369
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.681478516564908
@@ 2 2 -106.653468751092603
@@ 2 3 -106.591151256270422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5358 %
Double Excitation Contribution (+/-): 0.3508 % / 1.1134 %
||T1||/||T2|| : 8.2034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.865610 |
| 1 2 | 2 1 | 22 | | -0.383433 |
| 1 2 | 3 1 | 23 | | -0.239298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.033710 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.038156 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.028540 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.029054 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.024956 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.030729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4411 %
Double Excitation Contribution (+/-): 0.4479 % / 1.1109 %
||T1||/||T2|| : 7.9467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.899607 |
| 2 1 | 2 4 | 17 | | 0.385092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.027832 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026136 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033223 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025967 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.028213 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027206 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.032994 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025912 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.031884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5772 %
Double Excitation Contribution (+/-): 0.3446 % / 1.0782 %
||T1||/||T2|| : 8.3237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.335317 |
| 1 2 | 2 1 | 22 | | 0.862380 |
| 1 2 | 3 1 | 23 | | -0.289257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.031563 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.037029 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.028630 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.024782 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.030364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023856
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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 0.2886679928 7.8550556601
2 0.3154087135 8.5827076849
3 0.3790197979 10.3136533450
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.677691884213544
@@ 3 2 -106.650951163520702
@@ 3 3 -106.587340079029744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3407 %
Double Excitation Contribution : 4.6593 %
||T1||/||T2|| : 4.5235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.866616 |
| 1 3 | 2 1 | 24 | | -0.351565 |
| 1 3 | 3 1 | 25 | | -0.241488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.060928 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.044692 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.073494 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.078751 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057888 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.057293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195285
Printed all double excitations greater than 0.043171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4521 %
Double Excitation Contribution : 4.5479 %
||T1||/||T2|| : 4.5813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.897125 |
| 3 1 | 2 4 | 17 | | 0.359125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.055971 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.065561 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.051628 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.058913 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.067737 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.052295 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.042657 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.063230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6091 %
Double Excitation Contribution : 4.3909 %
||T1||/||T2|| : 4.6663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.297023 |
| 1 3 | 2 1 | 24 | | 0.871815 |
| 1 3 | 3 1 | 25 | | -0.276646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | 0.044845 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.049958 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.060709 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.045253 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.064194 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.080203 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.058297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041909
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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 0.2848813604 7.7520161523
2 0.3128911259 8.5142006422
3 0.3752086207 10.2099459369
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.681478516564908
@@ 3 2 -106.653468751092603
@@ 3 3 -106.591151256270422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5358 %
Double Excitation Contribution (+/-): 0.3508 % / 1.1134 %
||T1||/||T2|| : 8.2034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.865610 |
| 1 3 | 2 1 | 24 | | -0.383433 |
| 1 3 | 3 1 | 25 | | -0.239298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.030729 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.033710 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.038156 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.028540 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.029054 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.024956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198530
Printed all double excitations greater than 0.024201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4411 %
Double Excitation Contribution (+/-): 0.4479 % / 1.1109 %
||T1||/||T2|| : 7.9467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.899607 |
| 3 1 | 2 4 | 17 | | 0.385092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.028213 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.032994 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025912 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.027832 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026136 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033223 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025967 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.031884 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5772 %
Double Excitation Contribution (+/-): 0.3446 % / 1.0782 %
||T1||/||T2|| : 8.3237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.335317 |
| 1 3 | 2 1 | 24 | | 0.862380 |
| 1 3 | 3 1 | 25 | | -0.289257 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.024782 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.030364 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.031563 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.037029 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.028630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023856
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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 0.3614725380 9.8361681140
2 0.3629976077 9.8776673694
3 0.4678306963 12.7303208228
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.604887338931064
@@ 4 2 -106.603362269312342
@@ 4 3 -106.498529180651943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3883 %
Double Excitation Contribution : 4.6117 %
||T1||/||T2|| : 4.5480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.638690 |
| 2 3 | 2 1 | 15 | | 0.245788 |
| 3 2 | 1 1 | 9 | | 0.638687 |
| 3 2 | 2 1 | 10 | | 0.245787 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.050592 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.057404 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.046398 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.046397 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.050592 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.057405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6425 %
Double Excitation Contribution : 4.3575 %
||T1||/||T2|| : 4.6850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.639668 |
| 2 3 | 2 1 | 15 | | 0.245681 |
| 3 2 | 1 1 | 9 | | -0.639675 |
| 3 2 | 2 1 | 10 | | -0.245684 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.049008 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.056736 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.046226 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.046226 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.049007 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.056736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195594
Printed all double excitations greater than 0.041749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4232 %
Double Excitation Contribution : 4.5768 %
||T1||/||T2|| : 4.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.255072 |
| 2 3 | 2 1 | 15 | | 0.636688 |
| 3 2 | 1 1 | 9 | | -0.255130 |
| 3 2 | 2 1 | 10 | | 0.636835 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.049755 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.045550 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.056191 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.056350 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.049744 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.045539 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.056179 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.056337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042787
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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 0.3572871808 9.7222787496
2 0.3623035134 9.8587801036
3 0.4632055404 12.6044639291
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.609072696190537
@@ 4 2 -106.604056363578792
@@ 4 3 -106.503154336532219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6411 %
Double Excitation Contribution (+/-): 0.3016 % / 1.0573 %
||T1||/||T2|| : 8.5200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.636298 |
| 2 3 | 2 1 | 15 | | 0.273539 |
| 3 2 | 1 1 | 9 | | 0.636298 |
| 3 2 | 2 1 | 10 | | 0.273539 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.024237 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.028161 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.024237 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.028161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198636
Printed all double excitations greater than 0.023314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5559 %
Double Excitation Contribution (+/-): 0.3171 % / 1.1270 %
||T1||/||T2|| : 8.2612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.647591 |
| 2 3 | 2 1 | 15 | | -0.252934 |
| 3 2 | 1 1 | 9 | | 0.647594 |
| 3 2 | 2 1 | 10 | | 0.252935 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.025511 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029033 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.025511 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.029033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6133 %
Double Excitation Contribution (+/-): 0.3146 % / 1.0722 %
||T1||/||T2|| : 8.4328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.287031 |
| 2 3 | 2 1 | 15 | | 0.631964 |
| 3 2 | 1 1 | 9 | | -0.287032 |
| 3 2 | 2 1 | 10 | | 0.631965 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.027226 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.027226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023552
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -106.9663598769738400
Iter. 1: Coupled cluster CC3 energy : -106.9701177861583403
Iter. 2: Coupled cluster CC3 energy : -106.9696540544186689
Iter. 3: Coupled cluster CC3 energy : -106.9697453637608930
Iter. 4: Coupled cluster CC3 energy : -106.9697751340363823
Iter. 5: Coupled cluster CC3 energy : -106.9697807851536311
Iter. 6: Coupled cluster CC3 energy : -106.9697799589630449
Iter. 7: Coupled cluster CC3 energy : -106.9697797410037623
Iter. 8: Coupled cluster CC3 energy : -106.9697797509281401
CC3 energy converged to within 0.10D-07 is -106.969779750928
Final 2-norm of the CC vector function: 8.68891530D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.7560019060
Total RSTAR energy: -106.9663598770
Total CC3 energy: -106.9697797509
+--------------------------------------------+
! 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: 3130
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= 0.361472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2378436703 6.4720554944
2 0.3308766419 9.0036114296
3 0.3628537895 9.8737538793
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.731936080629950
@@ 1 2 -106.638903109000893
@@ 1 3 -106.606925961385272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0919 %
Double Excitation Contribution : 8.9081 %
||T1||/||T2|| : 3.1978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.846445 |
| 1 1 | 2 4 | 38 | | -0.332075 |
| 1 1 | 3 4 | 39 | | -0.254738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.068851 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.065605 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.063349 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.097123 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.093767 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.097123 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.093767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190884
Printed all double excitations greater than 0.059693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8830 %
Double Excitation Contribution : 8.1170 %
||T1||/||T2|| : 3.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.278583 |
| 1 1 | 2 4 | 38 | | 0.855344 |
| 1 1 | 3 4 | 39 | | -0.260500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.060539 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.057723 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.064882 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.083712 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.090656 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.083712 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.090656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191711
Printed all double excitations greater than 0.056981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0941 %
Double Excitation Contribution : 6.9059 %
||T1||/||T2|| : 3.6716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.630050 |
| 2 2 | 2 1 | 50 | | -0.244843 |
| 3 3 | 1 1 | 54 | | 0.630050 |
| 3 3 | 2 1 | 55 | | 0.244843 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083908 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.076825 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.058033 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.058033 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083908 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.076825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192971
Printed all double excitations greater than 0.052558
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= 0.362854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237839 6.471938
2 0.330874 9.003529
3 0.362855 9.873798
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.606924322280932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0867 %
Double Excitation Contribution : 8.9133 %
||T1||/||T2|| : 3.1967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.846425 |
| 1 1 | 2 4 | 38 | | -0.332047 |
| 1 1 | 3 4 | 39 | | -0.254737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.068890 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.065637 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.063351 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.097161 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.093792 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.097161 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.093792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.190879
Printed all double excitations greater than 0.059710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8786 %
Double Excitation Contribution : 8.1214 %
||T1||/||T2|| : 3.3635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.278547 |
| 1 1 | 2 4 | 38 | | 0.855322 |
| 1 1 | 3 4 | 39 | | -0.260521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.060569 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.057736 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.064883 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.083744 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.090680 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.083744 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.090680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191707
Printed all double excitations greater than 0.056996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0941 %
Double Excitation Contribution : 6.9059 %
||T1||/||T2|| : 3.6716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.630050 |
| 2 2 | 2 1 | 50 | | -0.244843 |
| 3 3 | 1 1 | 54 | | 0.630050 |
| 3 3 | 2 1 | 55 | | 0.244843 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.083908 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | -0.076825 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | -0.058033 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.058033 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.083908 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.076825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192971
Printed all double excitations greater than 0.052558
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= 0.330874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237954 6.475059
2 0.330945 9.005459
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.638835229482382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2061 %
Double Excitation Contribution : 8.7939 %
||T1||/||T2|| : 3.2205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.846906 |
| 1 1 | 2 4 | 38 | | -0.332550 |
| 1 1 | 3 4 | 39 | | -0.254727 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.067918 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.065122 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.063385 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.096195 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.093175 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.096195 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.093175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9743 %
Double Excitation Contribution : 8.0257 %
||T1||/||T2|| : 3.3853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.279050 |
| 1 1 | 2 4 | 38 | | 0.855631 |
| 1 1 | 3 4 | 39 | | -0.260802 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.059880 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.057421 |
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.064904 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | -0.082945 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.090149 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | -0.082945 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.090149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191806
Printed all double excitations greater than 0.056659
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238259 6.483353
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238259 6.483358
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.731520716639807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5178 %
Double Excitation Contribution : 8.4822 %
||T1||/||T2|| : 3.2847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.848105 |
| 1 1 | 2 4 | 38 | | -0.333705 |
| 1 1 | 3 4 | 39 | | -0.254890 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.065369 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.063759 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.063470 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | -0.093616 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.091513 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | -0.093616 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.091513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.191330
Printed all double excitations greater than 0.058248
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
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= 0.349685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2362510550 6.4287182285
2 0.3263797528 8.8812448516
3 0.3526811051 9.5969410533
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.733528695896283
@@ 1 2 -106.643399998134413
@@ 1 3 -106.617098645870271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5274 %
Double Excitation Contribution (+/-): 1.1970 % / 2.2757 %
||T1||/||T2|| : 5.2722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.864430 |
| 1 1 | 2 4 | 38 | | -0.359827 |
| 1 1 | 3 4 | 39 | | -0.257558 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043399 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.050006 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.040867 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.047823 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043399 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.050006 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.040867 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.047823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196497
Printed all double excitations greater than 0.037270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8880 %
Double Excitation Contribution (+/-): 1.1118 % / 2.0002 %
||T1||/||T2|| : 5.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.289677 |
| 1 1 | 2 4 | 38 | | 0.866358 |
| 1 1 | 3 4 | 39 | | -0.293690 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.038113 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.042194 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.038156 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.046002 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.038113 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.042194 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.038156 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.046002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196863
Printed all double excitations greater than 0.035282
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8540 %
Double Excitation Contribution (+/-): 0.9322 % / 1.2138 %
||T1||/||T2|| : 6.7527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.613557 |
| 2 2 | 2 1 | 50 | | 0.297508 |
| 3 3 | 1 1 | 54 | | 0.613557 |
| 3 3 | 2 1 | 55 | | 0.297508 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032252 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.033297 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.033204 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.033204 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029298
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= 0.352681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236233 6.428226
2 0.326371 8.881005
3 0.352680 9.596901
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.617100125849333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5224 %
Double Excitation Contribution (+/-): 1.1987 % / 2.2790 %
||T1||/||T2|| : 5.2683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.864423 |
| 1 1 | 2 4 | 38 | | -0.359763 |
| 1 1 | 3 4 | 39 | | -0.257582 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043441 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.050056 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.040891 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.047856 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043441 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.050056 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.040891 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.047856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196492
Printed all double excitations greater than 0.037297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8841 %
Double Excitation Contribution (+/-): 1.1133 % / 2.0025 %
||T1||/||T2|| : 5.5762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.289605 |
| 1 1 | 2 4 | 38 | | 0.866364 |
| 1 1 | 3 4 | 39 | | -0.293672 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.038147 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.042230 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.038179 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.046027 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.038147 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.042230 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.038179 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.046027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196859
Printed all double excitations greater than 0.035304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8520 %
Double Excitation Contribution (+/-): 0.9332 % / 1.2148 %
||T1||/||T2|| : 6.7495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.613546 |
| 2 2 | 2 1 | 50 | | 0.297513 |
| 3 3 | 1 1 | 54 | | 0.613546 |
| 3 3 | 2 1 | 55 | | 0.297513 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.032263 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.033329 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | -0.033225 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | -0.033225 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.032263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.197840
Printed all double excitations greater than 0.029312
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= 0.326371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236311 6.430353
2 0.326403 8.881868
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.643377082221647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5657 %
Double Excitation Contribution (+/-): 1.1811 % / 2.2532 %
||T1||/||T2|| : 5.3027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.864506 |
| 1 1 | 2 4 | 38 | | -0.360191 |
| 1 1 | 3 4 | 39 | | -0.257491 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.043024 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.049641 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.040625 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.047587 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.043024 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.049641 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.040625 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.047587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196536
Printed all double excitations greater than 0.037064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9184 %
Double Excitation Contribution (+/-): 1.0990 % / 1.9826 %
||T1||/||T2|| : 5.6081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.290133 |
| 1 1 | 2 4 | 38 | | 0.866338 |
| 1 1 | 3 4 | 39 | | -0.293847 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | -0.037820 |
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | -0.041906 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.037965 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.045802 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | -0.037820 |
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | -0.041906 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.037965 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.045802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035109
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236541 6.436620
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236544 6.436683
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.733235984794845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7007 %
Double Excitation Contribution (+/-): 1.1247 % / 2.1746 %
||T1||/||T2|| : 5.4138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.864785 |
| 1 1 | 2 4 | 38 | | -0.361234 |
| 1 1 | 3 4 | 39 | | -0.257355 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | -0.041670 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | -0.048356 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.039760 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046746 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | -0.041670 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | -0.048356 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.039760 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196673
Printed all double excitations greater than 0.036328
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.379020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2890859637 7.8664292276
2 0.3141488269 8.5484244271
3 0.3811352182 10.3712168593
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.680693787242006
@@ 2 2 -106.655630924057647
@@ 2 3 -106.588644532694673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0638 %
Double Excitation Contribution : 7.9362 %
||T1||/||T2|| : 3.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.852658 |
| 1 2 | 2 1 | 22 | | -0.340977 |
| 1 2 | 3 1 | 23 | | -0.241237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.060219 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.103563 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.101309 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.056883 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089359 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.084654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191900
Printed all double excitations greater than 0.056342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6081 %
Double Excitation Contribution : 8.3919 %
||T1||/||T2|| : 3.3040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.880556 |
| 2 1 | 2 4 | 17 | | 0.349334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.062566 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.096791 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097345 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.058390 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094307 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.095347 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.062152 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.066351 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.065050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7474 %
Double Excitation Contribution : 7.2526 %
||T1||/||T2|| : 3.5761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.286758 |
| 1 2 | 2 1 | 22 | | 0.861504 |
| 1 2 | 3 1 | 23 | | -0.267434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.057452 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.089920 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.101142 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057920 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076808 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.082015 |
| 1 1 2 1 | 12 1 1 4 | 32 37 | 1256 | 0.054421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192611
Printed all double excitations greater than 0.053861
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= 0.381135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289083 7.866361
2 0.314142 8.548229
3 0.381135 10.371208
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 -106.588644854234801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0583 %
Double Excitation Contribution : 7.9417 %
||T1||/||T2|| : 3.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.852633 |
| 1 2 | 2 1 | 22 | | -0.340956 |
| 1 2 | 3 1 | 23 | | -0.241241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.060252 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.103608 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.101338 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.056884 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.089403 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.084682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191894
Printed all double excitations greater than 0.056362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6016 %
Double Excitation Contribution : 8.3984 %
||T1||/||T2|| : 3.3026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.880517 |
| 2 1 | 2 4 | 17 | | 0.349336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.062608 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.096843 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097379 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.058433 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.094359 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.095382 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.062201 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.066389 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.065056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191417
Printed all double excitations greater than 0.057960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7428 %
Double Excitation Contribution : 7.2572 %
||T1||/||T2|| : 3.5748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.286736 |
| 1 2 | 2 1 | 22 | | 0.861489 |
| 1 2 | 3 1 | 23 | | -0.267427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.057480 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | -0.089954 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.101171 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.057921 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | -0.076840 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.082040 |
| 1 1 2 1 | 12 1 1 4 | 32 37 | 1256 | 0.054455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192606
Printed all double excitations greater than 0.053878
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= 0.314142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289151 7.868195
2 0.314298 8.552479
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= 0.314298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289151 7.868197
2 0.314298 8.552480
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.655481881338915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2241 %
Double Excitation Contribution : 7.7759 %
||T1||/||T2|| : 3.4439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.853418 |
| 1 2 | 2 1 | 22 | | -0.341248 |
| 1 2 | 3 1 | 23 | | -0.241374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.059222 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.102336 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.100501 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.056990 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087943 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.083751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192067
Printed all double excitations greater than 0.055771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8038 %
Double Excitation Contribution : 8.1962 %
||T1||/||T2|| : 3.3468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.881414 |
| 2 1 | 2 4 | 17 | | 0.349796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.061253 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.095086 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.096230 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.092541 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.094204 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.060670 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.065346 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.065105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191629
Printed all double excitations greater than 0.057258
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289177 7.868897
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.680603088718186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2816 %
Double Excitation Contribution : 7.7184 %
||T1||/||T2|| : 3.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.853631 |
| 1 2 | 2 1 | 22 | | -0.341497 |
| 1 2 | 3 1 | 23 | | -0.241397 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.058864 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | -0.101889 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.100206 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.057025 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | -0.087421 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.083415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.192127
Printed all double excitations greater than 0.055564
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.375209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2865140404 7.7964436353
2 0.3122790648 8.4975456129
3 0.3777059760 10.2779024316
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.683265710511876
@@ 2 2 -106.657500686131229
@@ 2 3 -106.592073774918802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3203 %
Double Excitation Contribution (+/-): 0.7346 % / 1.9451 %
||T1||/||T2|| : 6.0264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.863595 |
| 1 2 | 2 1 | 22 | | -0.371935 |
| 1 2 | 3 1 | 23 | | -0.242067 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048937 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.049882 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039435 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045512 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.036941 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.042940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 0.9815 % / 2.1073 %
||T1||/||T2|| : 5.6014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.895037 |
| 2 1 | 2 4 | 17 | | 0.376892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.047178 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.040686 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048505 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.043495 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.047824 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042113 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4878 %
Double Excitation Contribution (+/-): 0.6881 % / 1.8241 %
||T1||/||T2|| : 6.2294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.321201 |
| 1 2 | 2 1 | 22 | | 0.863748 |
| 1 2 | 3 1 | 23 | | -0.280922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.044678 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.047513 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.034002 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.038328 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.034125 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.031700
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= 0.377706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286508 7.796276
2 0.312270 8.497307
3 0.377724 10.278387
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.592055964321986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3178 %
Double Excitation Contribution (+/-): 0.7353 % / 1.9469 %
||T1||/||T2|| : 6.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.863591 |
| 1 2 | 2 1 | 22 | | -0.371904 |
| 1 2 | 3 1 | 23 | | -0.242077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048963 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.049898 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.039462 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.045542 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.036956 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.042960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197300
Printed all double excitations greater than 0.032755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9081 %
Double Excitation Contribution (+/-): 0.9826 % / 2.1093 %
||T1||/||T2|| : 5.5984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.895012 |
| 2 1 | 2 4 | 17 | | 0.376902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.047212 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.040708 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048528 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.043527 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.047857 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.042134 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4877 %
Double Excitation Contribution (+/-): 0.6882 % / 1.8241 %
||T1||/||T2|| : 6.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.321148 |
| 1 2 | 2 1 | 22 | | 0.863769 |
| 1 2 | 3 1 | 23 | | -0.280909 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | 0.044677 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.047512 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | -0.034002 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | 0.038326 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.034125 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.031701
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= 0.312270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286527 7.796793
2 0.312404 8.500941
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= 0.312404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286528 7.796821
2 0.312405 8.500974
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.657374685172329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3817 %
Double Excitation Contribution (+/-): 0.7134 % / 1.9050 %
||T1||/||T2|| : 6.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.863858 |
| 1 2 | 2 1 | 22 | | -0.372120 |
| 1 2 | 3 1 | 23 | | -0.242099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048310 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.049469 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038687 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044820 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.036465 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.042490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9908 %
Double Excitation Contribution (+/-): 0.9528 % / 2.0564 %
||T1||/||T2|| : 5.6773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.895355 |
| 2 1 | 2 4 | 17 | | 0.377140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046310 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.040120 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047932 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | -0.042568 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046944 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041521 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034694
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286533 7.796965
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.683246541521555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4051 %
Double Excitation Contribution (+/-): 0.7055 % / 1.8894 %
||T1||/||T2|| : 6.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.863903 |
| 1 2 | 2 1 | 22 | | -0.372289 |
| 1 2 | 3 1 | 23 | | -0.242101 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | 0.048066 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.049304 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | -0.038407 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | 0.044544 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.036285 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.042313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032218
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
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= 0.379020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2890859637 7.8664292276
2 0.3141488269 8.5484244271
3 0.3811352182 10.3712168593
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.680693787242021
@@ 3 2 -106.655630924057647
@@ 3 3 -106.588644532694673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0638 %
Double Excitation Contribution : 7.9362 %
||T1||/||T2|| : 3.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.852658 |
| 1 3 | 2 1 | 24 | | -0.340977 |
| 1 3 | 3 1 | 25 | | -0.241237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.084654 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.060219 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.103563 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.101309 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.056883 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191900
Printed all double excitations greater than 0.056342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6081 %
Double Excitation Contribution : 8.3919 %
||T1||/||T2|| : 3.3040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.880556 |
| 3 1 | 2 4 | 17 | | 0.349334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.058390 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094307 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.095347 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.062566 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.096791 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097345 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.062152 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.066351 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.065050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7474 %
Double Excitation Contribution : 7.2526 %
||T1||/||T2|| : 3.5761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.286758 |
| 1 3 | 2 1 | 24 | | 0.861504 |
| 1 3 | 3 1 | 25 | | -0.267434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 3 4 | 12 41 | 1372 | 0.054421 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076808 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.082015 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.057452 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.089920 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.101142 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192611
Printed all double excitations greater than 0.053861
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= 0.381135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289083 7.866361
2 0.314142 8.548229
3 0.381135 10.371208
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 -106.588644854234801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0583 %
Double Excitation Contribution : 7.9417 %
||T1||/||T2|| : 3.4047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.852633 |
| 1 3 | 2 1 | 24 | | -0.340956 |
| 1 3 | 3 1 | 25 | | -0.241241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.084682 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.060252 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.103608 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.101338 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.056884 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.089403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.191894
Printed all double excitations greater than 0.056362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6016 %
Double Excitation Contribution : 8.3984 %
||T1||/||T2|| : 3.3026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.880517 |
| 3 1 | 2 4 | 17 | | 0.349336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.058433 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.094359 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.095382 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.062608 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.096843 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097379 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.062201 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.066389 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.065056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191417
Printed all double excitations greater than 0.057960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7428 %
Double Excitation Contribution : 7.2572 %
||T1||/||T2|| : 3.5748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.286736 |
| 1 3 | 2 1 | 24 | | 0.861489 |
| 1 3 | 3 1 | 25 | | -0.267427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 3 4 | 12 41 | 1372 | 0.054455 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | -0.076840 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.082040 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.057480 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | -0.089954 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.101171 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.057921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192606
Printed all double excitations greater than 0.053878
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= 0.314142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289151 7.868195
2 0.314298 8.552479
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= 0.314298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289151 7.868197
2 0.314298 8.552480
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.655481881338915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2241 %
Double Excitation Contribution : 7.7759 %
||T1||/||T2|| : 3.4439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.853418 |
| 1 3 | 2 1 | 24 | | -0.341248 |
| 1 3 | 3 1 | 25 | | -0.241374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.083751 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.059222 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.102336 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.100501 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.056990 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192067
Printed all double excitations greater than 0.055771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8038 %
Double Excitation Contribution : 8.1962 %
||T1||/||T2|| : 3.3468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.881414 |
| 3 1 | 2 4 | 17 | | 0.349796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | -0.092541 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.094204 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.061253 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | -0.095086 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.096230 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.060670 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.065346 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.065105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191629
Printed all double excitations greater than 0.057258
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289177 7.868897
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.680603088718186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2816 %
Double Excitation Contribution : 7.7184 %
||T1||/||T2|| : 3.4578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.853631 |
| 1 3 | 2 1 | 24 | | -0.341497 |
| 1 3 | 3 1 | 25 | | -0.241397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.083415 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.058864 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | -0.101889 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.100206 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.057025 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | -0.087421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.192127
Printed all double excitations greater than 0.055564
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
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= 0.375209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2865140404 7.7964436353
2 0.3122790648 8.4975456129
3 0.3777059760 10.2779024316
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.683265710511876
@@ 3 2 -106.657500686131229
@@ 3 3 -106.592073774918816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3203 %
Double Excitation Contribution (+/-): 0.7346 % / 1.9451 %
||T1||/||T2|| : 6.0264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.863595 |
| 1 3 | 2 1 | 24 | | -0.371935 |
| 1 3 | 3 1 | 25 | | -0.242067 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.042940 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048937 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.049882 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045512 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039435 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.036941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9112 %
Double Excitation Contribution (+/-): 0.9815 % / 2.1073 %
||T1||/||T2|| : 5.6014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.895037 |
| 3 1 | 2 4 | 17 | | 0.376892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.047824 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048394 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.047178 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040686 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048505 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.043495 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4878 %
Double Excitation Contribution (+/-): 0.6881 % / 1.8241 %
||T1||/||T2|| : 6.2294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.321201 |
| 1 3 | 2 1 | 24 | | 0.863748 |
| 1 3 | 3 1 | 25 | | -0.280922 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.038328 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041440 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.044678 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.047513 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.034002 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.034125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.031700
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= 0.377706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286508 7.796276
2 0.312270 8.497307
3 0.377724 10.278387
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.592055964321986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3178 %
Double Excitation Contribution (+/-): 0.7353 % / 1.9469 %
||T1||/||T2|| : 6.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.863591 |
| 1 3 | 2 1 | 24 | | -0.371904 |
| 1 3 | 3 1 | 25 | | -0.242077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.042960 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048963 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.049898 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.045542 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.039462 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.036956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197300
Printed all double excitations greater than 0.032755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9081 %
Double Excitation Contribution (+/-): 0.9826 % / 2.1093 %
||T1||/||T2|| : 5.5984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.895012 |
| 3 1 | 2 4 | 17 | | 0.376902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.047857 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.048416 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.047212 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040708 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.048528 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.043527 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.042134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4877 %
Double Excitation Contribution (+/-): 0.6882 % / 1.8241 %
||T1||/||T2|| : 6.2293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.321148 |
| 1 3 | 2 1 | 24 | | 0.863769 |
| 1 3 | 3 1 | 25 | | -0.280909 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | 0.038326 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041439 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | 0.044677 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.047512 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | 0.034002 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.034125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197472
Printed all double excitations greater than 0.031701
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= 0.312270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286527 7.796793
2 0.312404 8.500941
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= 0.312404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286528 7.796821
2 0.312405 8.500974
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.657374685172329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3817 %
Double Excitation Contribution (+/-): 0.7134 % / 1.9050 %
||T1||/||T2|| : 6.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.863858 |
| 1 3 | 2 1 | 24 | | -0.372120 |
| 1 3 | 3 1 | 25 | | -0.242099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.042490 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048310 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.049469 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044820 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038687 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.036465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9908 %
Double Excitation Contribution (+/-): 0.9528 % / 2.0564 %
||T1||/||T2|| : 5.6773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.895355 |
| 3 1 | 2 4 | 17 | | 0.377140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | 0.046944 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047815 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | 0.046310 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.040120 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047932 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | 0.042568 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.041521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034694
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286533 7.796965
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.683246541521555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4051 %
Double Excitation Contribution (+/-): 0.7055 % / 1.8894 %
||T1||/||T2|| : 6.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.863903 |
| 1 3 | 2 1 | 24 | | -0.372289 |
| 1 3 | 3 1 | 25 | | -0.242101 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.042313 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | 0.048066 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.049304 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | 0.044544 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | 0.038407 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.036285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.032218
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
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= 0.467831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3627857611 9.8719027319
2 0.3644617825 9.9175095927
3 0.4690078432 12.7623526186
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.606993989803158
@@ 4 2 -106.605317968454202
@@ 4 3 -106.500771907734716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3828 %
Double Excitation Contribution : 7.6172 %
||T1||/||T2|| : 3.4825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.627639 |
| 2 3 | 2 1 | 15 | | 0.243893 |
| 3 2 | 1 1 | 9 | | 0.627639 |
| 3 2 | 2 1 | 10 | | 0.243893 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071099 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.073281 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063869 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063173 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063868 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063173 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.071099 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.073281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6065 %
Double Excitation Contribution : 7.3935 %
||T1||/||T2|| : 3.5391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.629030 |
| 2 3 | 2 1 | 15 | | 0.242641 |
| 3 2 | 1 1 | 9 | | -0.629029 |
| 3 2 | 2 1 | 10 | | -0.242640 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070148 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.072844 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063954 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063261 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063953 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063261 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070148 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.072845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192465
Printed all double excitations greater than 0.054382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6764 %
Double Excitation Contribution : 7.3236 %
||T1||/||T2|| : 3.5573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.249468 |
| 2 3 | 2 1 | 15 | | 0.628070 |
| 3 2 | 1 1 | 9 | | -0.249461 |
| 3 2 | 2 1 | 10 | | 0.628053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.067885 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.059301 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.072614 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.069508 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.067887 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.059304 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.072616 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.069511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192537
Printed all double excitations greater than 0.054124
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= 0.469008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362786 9.871904
2 0.364462 9.917516
3 0.469008 12.762369
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.500771291578573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3828 %
Double Excitation Contribution : 7.6172 %
||T1||/||T2|| : 3.4825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.627638 |
| 2 3 | 2 1 | 15 | | 0.243895 |
| 3 2 | 1 1 | 9 | | 0.627638 |
| 3 2 | 2 1 | 10 | | 0.243895 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071099 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.073281 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063868 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063173 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063868 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063173 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.071099 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.073281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6065 %
Double Excitation Contribution : 7.3935 %
||T1||/||T2|| : 3.5391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.629030 |
| 2 3 | 2 1 | 15 | | 0.242641 |
| 3 2 | 1 1 | 9 | | -0.629029 |
| 3 2 | 2 1 | 10 | | -0.242640 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070148 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.072844 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.063954 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063261 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063953 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063261 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.070148 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.072845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192465
Printed all double excitations greater than 0.054382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6764 %
Double Excitation Contribution : 7.3236 %
||T1||/||T2|| : 3.5573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.249471 |
| 2 3 | 2 1 | 15 | | 0.628069 |
| 3 2 | 1 1 | 9 | | -0.249465 |
| 3 2 | 2 1 | 10 | | 0.628052 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | -0.067885 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.059301 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | -0.072614 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.069508 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | -0.067887 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.059304 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | -0.072616 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.069511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192537
Printed all double excitations greater than 0.054124
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= 0.364462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362853 9.873740
2 0.364512 9.918884
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.605267476560556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6101 %
Double Excitation Contribution : 7.3899 %
||T1||/||T2|| : 3.5401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.628483 |
| 2 3 | 2 1 | 15 | | 0.244021 |
| 3 2 | 1 1 | 9 | | 0.628483 |
| 3 2 | 2 1 | 10 | | 0.244021 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069744 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.072387 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062355 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062191 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062355 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.062191 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069744 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.072387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192468
Printed all double excitations greater than 0.054369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8385 %
Double Excitation Contribution : 7.1615 %
||T1||/||T2|| : 3.6005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.629813 |
| 2 3 | 2 1 | 15 | | 0.242931 |
| 3 2 | 1 1 | 9 | | -0.629813 |
| 3 2 | 2 1 | 10 | | -0.242931 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068742 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.071930 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062409 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062258 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062409 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.062258 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.068742 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.192705
Printed all double excitations greater than 0.053522
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362853 9.873721
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.606927181285656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6133 %
Double Excitation Contribution : 7.3867 %
||T1||/||T2|| : 3.5409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.628487 |
| 2 3 | 2 1 | 15 | | 0.244042 |
| 3 2 | 1 1 | 9 | | 0.628487 |
| 3 2 | 2 1 | 10 | | 0.244042 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.069720 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.072372 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | -0.062334 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.062176 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.062334 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.062176 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | -0.069720 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.072372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192472
Printed all double excitations greater than 0.054357
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
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= 0.463206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3594466726 9.7810415120
2 0.3639016285 9.9022670273
3 0.4649974755 12.6532249637
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.610333078297160
@@ 4 2 -106.605878122443244
@@ 4 3 -106.504782275384940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5730 %
Double Excitation Contribution (+/-): 0.5956 % / 1.8313 %
||T1||/||T2|| : 6.3406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.633427 |
| 2 3 | 2 1 | 15 | | 0.270872 |
| 3 2 | 1 1 | 9 | | 0.633427 |
| 3 2 | 2 1 | 10 | | 0.270872 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035136 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036567 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035136 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4404 %
Double Excitation Contribution (+/-): 0.6333 % / 1.9262 %
||T1||/||T2|| : 6.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.643657 |
| 2 3 | 2 1 | 15 | | -0.252059 |
| 3 2 | 1 1 | 9 | | 0.643657 |
| 3 2 | 2 1 | 10 | | 0.252059 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.036417 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037585 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.036417 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.037585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197424
Printed all double excitations greater than 0.031997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5641 %
Double Excitation Contribution (+/-): 0.6409 % / 1.7950 %
||T1||/||T2|| : 6.3287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.278960 |
| 2 3 | 2 1 | 15 | | 0.631231 |
| 3 2 | 1 1 | 9 | | -0.278960 |
| 3 2 | 2 1 | 10 | | 0.631232 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032744 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.034180 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032744 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.034180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031215
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= 0.464997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359460 9.781402
2 0.363915 9.902631
3 0.465010 12.653562
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.504769892884369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5731 %
Double Excitation Contribution (+/-): 0.5956 % / 1.8313 %
||T1||/||T2|| : 6.3407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.633419 |
| 2 3 | 2 1 | 15 | | 0.270889 |
| 3 2 | 1 1 | 9 | | 0.633419 |
| 3 2 | 2 1 | 10 | | 0.270889 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035135 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036566 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.035135 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4404 %
Double Excitation Contribution (+/-): 0.6333 % / 1.9262 %
||T1||/||T2|| : 6.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.643657 |
| 2 3 | 2 1 | 15 | | -0.252059 |
| 3 2 | 1 1 | 9 | | 0.643657 |
| 3 2 | 2 1 | 10 | | 0.252059 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.036417 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037585 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.036417 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.037585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197424
Printed all double excitations greater than 0.031997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5640 %
Double Excitation Contribution (+/-): 0.6409 % / 1.7951 %
||T1||/||T2|| : 6.3286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.278981 |
| 2 3 | 2 1 | 15 | | 0.631222 |
| 3 2 | 1 1 | 9 | | -0.278981 |
| 3 2 | 2 1 | 10 | | 0.631223 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.032744 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.034180 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.032744 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.034180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197549
Printed all double excitations greater than 0.031215
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= 0.363915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359461 9.781420
2 0.363942 9.903355
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.605838144688875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6565 %
Double Excitation Contribution (+/-): 0.5709 % / 1.7726 %
||T1||/||T2|| : 6.4553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.633679 |
| 2 3 | 2 1 | 15 | | 0.271005 |
| 3 2 | 1 1 | 9 | | 0.633679 |
| 3 2 | 2 1 | 10 | | 0.271005 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034437 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036103 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.030649 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.030649 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034437 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197643
Printed all double excitations greater than 0.030617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5269 %
Double Excitation Contribution (+/-): 0.6068 % / 1.8662 %
||T1||/||T2|| : 6.2798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.644020 |
| 2 3 | 2 1 | 15 | | -0.251990 |
| 3 2 | 1 1 | 9 | | 0.644020 |
| 3 2 | 2 1 | 10 | | 0.251990 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.035714 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.037115 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035714 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.037115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031452
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359458 9.781337
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.610322204359790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6596 %
Double Excitation Contribution (+/-): 0.5699 % / 1.7704 %
||T1||/||T2|| : 6.4597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.633692 |
| 2 3 | 2 1 | 15 | | 0.271009 |
| 3 2 | 1 1 | 9 | | 0.633692 |
| 3 2 | 2 1 | 10 | | 0.271009 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | 0.034403 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036081 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.030630 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.030630 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034403 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.036081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197646
Printed all double excitations greater than 0.030597
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.7560019060
Total MP2 energy: -106.9660195120
Total CC2 energy: -106.9695474930
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2016401 | 5.48691 | 44254.880 | 92.38 |
| ^1A1 | 2 | 0.2920724 | 7.94769 | 64102.482 | 92.73 |
| ^1A1 | 3 | 0.3358174 | 9.13806 | 73703.401 | 93.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2011968 | 5.47484 | 44157.583 | 97.04 |
| ^3A1 | 2 | 0.2891779 | 7.86893 | 63467.212 | 97.14 |
| ^3A1 | 3 | 0.3281901 | 8.93051 | 72029.397 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2620072 | 7.12958 | 57503.937 | 92.95 |
| ^1B1 | 2 | 0.2774229 | 7.54906 | 60887.292 | 92.38 |
| ^1B1 | 3 | 0.3524982 | 9.59197 | 77364.421 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2607387 | 7.09506 | 57225.537 | 97.57 |
| ^3B1 | 2 | 0.2762830 | 7.51804 | 60637.118 | 97.07 |
| ^3B1 | 3 | 0.3494418 | 9.50880 | 76693.619 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2620072 | 7.12958 | 57503.937 | 92.95 |
| ^1B2 | 2 | 0.2774229 | 7.54906 | 60887.292 | 92.38 |
| ^1B2 | 3 | 0.3524982 | 9.59197 | 77364.421 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2607387 | 7.09506 | 57225.537 | 97.57 |
| ^3B2 | 2 | 0.2762830 | 7.51804 | 60637.118 | 97.07 |
| ^3B2 | 3 | 0.3494418 | 9.50880 | 76693.619 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3358183 | 9.13808 | 73703.595 | 93.06 |
| ^1A2 | 2 | 0.3372754 | 9.17773 | 74023.404 | 93.30 |
| ^1A2 | 3 | 0.4456956 | 12.12799 | 97818.873 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3334997 | 9.07499 | 73194.724 | 97.64 |
| ^3A2 | 2 | 0.3367735 | 9.16407 | 73913.235 | 97.50 |
| ^3A2 | 3 | 0.4415893 | 12.01626 | 96917.643 | 97.80 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7679074215
2 ^1A1 -106.6774750902
3 ^1A1 -106.6337300838
1 ^3A1 -106.7683507393
2 ^3A1 -106.6803695930
3 ^3A1 -106.6413574077
1 ^1B1 -106.7075402746
2 ^1B1 -106.6921245773
3 ^1B1 -106.6170492522
1 ^3B1 -106.7088087593
2 ^3B1 -106.6932644538
3 ^3B1 -106.6201056491
1 ^1B2 -106.7075402746
2 ^1B2 -106.6921245773
3 ^1B2 -106.6170492522
1 ^3B2 -106.7088087593
2 ^3B2 -106.6932644538
3 ^3B2 -106.6201056491
1 ^1A2 -106.6337292022
2 ^1A2 -106.6322720447
3 ^1A2 -106.5238519093
1 ^3A2 -106.6360477908
2 ^3A2 -106.6327740121
3 ^3A2 -106.5279582166
Total SCF energy: -106.7560019060
Total RSTAR energy: -106.9695474930
Total CCSD energy: -106.9663598770
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2407376 | 6.55080 | 52835.801 | 95.40 |
| ^1A1 | 2 | 0.3319116 | 9.03177 | 72846.165 | 95.59 |
| ^1A1 | 3 | 0.3614722 | 9.83616 | 79333.987 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2380732 | 6.47830 | 52251.019 | 98.36 |
| ^3A1 | 2 | 0.3259188 | 8.86870 | 71530.904 | 98.44 |
| ^3A1 | 3 | 0.3496852 | 9.51542 | 76747.022 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2886680 | 7.85506 | 63355.301 | 95.34 |
| ^1B1 | 2 | 0.3154087 | 8.58271 | 69224.210 | 95.45 |
| ^1B1 | 3 | 0.3790198 | 10.31365 | 83185.230 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2848814 | 7.75202 | 62524.231 | 98.54 |
| ^3B1 | 2 | 0.3128911 | 8.51420 | 68671.664 | 98.44 |
| ^3B1 | 3 | 0.3752086 | 10.20995 | 82348.773 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2886680 | 7.85506 | 63355.301 | 95.34 |
| ^1B2 | 2 | 0.3154087 | 8.58271 | 69224.210 | 95.45 |
| ^1B2 | 3 | 0.3790198 | 10.31365 | 83185.230 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2848814 | 7.75202 | 62524.231 | 98.54 |
| ^3B2 | 2 | 0.3128911 | 8.51420 | 68671.664 | 98.44 |
| ^3B2 | 3 | 0.3752086 | 10.20995 | 82348.773 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3614725 | 9.83617 | 79334.051 | 95.39 |
| ^1A2 | 2 | 0.3629976 | 9.87767 | 79668.765 | 95.64 |
| ^1A2 | 3 | 0.4678307 | 12.73032 | 102676.969 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3572872 | 9.72228 | 78415.472 | 98.64 |
| ^3A2 | 2 | 0.3623035 | 9.85878 | 79516.429 | 98.56 |
| ^3A2 | 3 | 0.4632055 | 12.60446 | 101661.864 | 98.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7256222524
2 ^1A1 -106.6344483234
3 ^1A1 -106.6048876307
1 ^3A1 -106.7282867147
2 ^3A1 -106.6404410936
3 ^3A1 -106.6166747119
1 ^1B1 -106.6776918842
2 ^1B1 -106.6509511635
3 ^1B1 -106.5873400790
1 ^3B1 -106.6814785166
2 ^3B1 -106.6534687511
3 ^3B1 -106.5911512563
1 ^1B2 -106.6776918842
2 ^1B2 -106.6509511635
3 ^1B2 -106.5873400790
1 ^3B2 -106.6814785166
2 ^3B2 -106.6534687511
3 ^3B2 -106.5911512563
1 ^1A2 -106.6048873389
2 ^1A2 -106.6033622693
3 ^1A2 -106.4985291807
1 ^3A2 -106.6090726962
2 ^3A2 -106.6040563636
3 ^3A2 -106.5031543365
Total SCF energy: -106.7560019060
Total RSTAR energy: -106.9663598770
Total CC3 energy: -106.9697797509
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2382590 | 6.48336 | 52291.813 | 91.52 |
| ^1A1 | 2 | 0.3309445 | 9.00546 | 72633.926 | 91.97 |
| ^1A1 | 3 | 0.3628554 | 9.87380 | 79637.561 | 93.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2365438 | 6.43668 | 51915.355 | 96.70 |
| ^3A1 | 2 | 0.3264027 | 8.88187 | 71637.105 | 96.92 |
| ^3A1 | 3 | 0.3526796 | 9.59690 | 77404.230 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2891767 | 7.86890 | 63466.941 | 92.28 |
| ^1B1 | 2 | 0.3142979 | 8.55248 | 68980.408 | 91.80 |
| ^1B1 | 3 | 0.3811349 | 10.37121 | 83649.440 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2865332 | 7.79697 | 62886.770 | 97.41 |
| ^3B1 | 2 | 0.3124051 | 8.50097 | 68564.986 | 96.99 |
| ^3B1 | 3 | 0.3777238 | 10.27839 | 82900.788 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2891767 | 7.86890 | 63466.941 | 92.28 |
| ^1B2 | 2 | 0.3142979 | 8.55248 | 68980.408 | 91.80 |
| ^1B2 | 3 | 0.3811349 | 10.37121 | 83649.440 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2865332 | 7.79697 | 62886.770 | 97.41 |
| ^3B2 | 2 | 0.3124051 | 8.50097 | 68564.986 | 96.99 |
| ^3B2 | 3 | 0.3777238 | 10.27839 | 82900.788 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3628526 | 9.87372 | 79636.933 | 92.61 |
| ^1A2 | 2 | 0.3645123 | 9.91888 | 80001.196 | 92.84 |
| ^1A2 | 3 | 0.4690085 | 12.76237 | 102935.458 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3594575 | 9.78134 | 78891.812 | 97.66 |
| ^3A2 | 2 | 0.3639416 | 9.90335 | 79875.949 | 97.53 |
| ^3A2 | 3 | 0.4650099 | 12.65356 | 102057.866 | 97.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.7315207166
2 ^1A1 -106.6388352295
3 ^1A1 -106.6069243223
1 ^3A1 -106.7332359848
2 ^3A1 -106.6433770822
3 ^3A1 -106.6171001258
1 ^1B1 -106.6806030887
2 ^1B1 -106.6554818813
3 ^1B1 -106.5886448542
1 ^3B1 -106.6832465415
2 ^3B1 -106.6573746852
3 ^3B1 -106.5920559643
1 ^1B2 -106.6806030887
2 ^1B2 -106.6554818813
3 ^1B2 -106.5886448542
1 ^3B2 -106.6832465415
2 ^3B2 -106.6573746852
3 ^3B2 -106.5920559643
1 ^1A2 -106.6069271813
2 ^1A2 -106.6052674766
3 ^1A2 -106.5007712916
1 ^3A2 -106.6103222044
2 ^3A2 -106.6058381447
3 ^3A2 -106.5047698929
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1043.907 142.894
Date and time (Linux) : Wed Oct 9 16:42:12 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 minutes 24 seconds
Total wall time used in DALTON: 2 minutes 23 seconds
Date and time (Linux) : Wed Oct 9 16:42:12 2019
Host name : nazare064.cluster
Reference in New Issue View Git Blame Copy Permalink