loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
fc0df485ff
BSE-PES/Data/diatomics/BF/DZ/bf_bf-31.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

8426 lines
346 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 15:34:12 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.100
*******************************************************************
*********** 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: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/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 1.13733596 Isotope 1
5 : 0.00000000 0.00000000 -1.96266404 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.9626640362
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1373359638
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 18.757279 0.000000 1.000000 0.000000
IC 18.757279 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 26943.09 MHz ( 0.898725 cm-1)
@ Nuclear repulsion energy : 14.516129032258 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B 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 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B 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 0.42270349 1.07440504 3.58382946
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
-26.383408 -7.696827 -1.653813 -0.794890 -0.428162
-0.228001
Huckel EWMO eigenvalues for symmetry : 2
-0.746872 -0.293028
Huckel EWMO eigenvalues for symmetry : 3
-0.746872 -0.293028
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:34:12 2019
Host name : nazare076.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 14
@ 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 7 | 5 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 14 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 -123.953618139 1.22D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.992052
@ MULPOP B 0.57; F -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.028561798 5.77D-01 -7.49D-02 5 1 1 0
Virial theorem: -V/T = 2.011280
@ MULPOP B 0.37; F -0.37;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.043386413 1.23D-01 -1.48D-02 5 1 1 0
Virial theorem: -V/T = 2.002878
@ MULPOP B 0.44; F -0.44;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.045435121 4.58D-02 -2.05D-03 5 1 1 0
Virial theorem: -V/T = 2.003850
@ MULPOP B 0.44; F -0.44;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.045915344 1.69D-02 -4.80D-04 5 1 1 0
Virial theorem: -V/T = 2.003743
@ MULPOP B 0.44; F -0.44;
-----------------------------------------------------------------------------
@ 6 -124.045993680 2.17D-03 -7.83D-05 5 1 1 0
Virial theorem: -V/T = 2.003740
@ MULPOP B 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 7 -124.045994598 2.66D-04 -9.19D-07 5 1 1 0
Virial theorem: -V/T = 2.003744
@ MULPOP B 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 8 -124.045994609 3.00D-05 -1.07D-08 5 1 1 0
Virial theorem: -V/T = 2.003742
@ MULPOP B 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 9 -124.045994609 7.45D-06 -1.20D-10 5 1 1 0
Virial theorem: -V/T = 2.003743
@ MULPOP B 0.43; F -0.43;
-----------------------------------------------------------------------------
@ 10 -124.045994609 9.52D-07 -3.95D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.045994608921 9.52D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.28166772 -7.79355028 -1.53179606 -0.69661229 -0.44867422
0.18997884 0.41547243 0.49310465 0.86131050 1.06466405
1.60628929 1.65743063 2.28339046 4.01614879 4.23510730
8.10803345
2 B1 -0.61244193 0.04906752 0.44945348 0.91501052 1.58848548
4.07583005
3 B2 -0.61244193 0.04906752 0.44945348 0.91501052 1.58848548
4.07583005
4 A2 0.86131050 4.01614879
E(LUMO) : 0.04906752 au (symmetry 2)
- E(HOMO) : -0.44867422 au (symmetry 1)
------------------------------------------
gap : 0.49774174 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: -124.045994608921
@ Nuclear repulsion: 14.516129032258
@ Electronic energy: -138.562123641179
@ Final gradient norm: 0.000000952156
Date and time (Linux) : Wed Oct 9 15:34:12 2019
Host name : nazare076.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 B :s 0.0000 0.9998 -0.0061 -0.0138 -0.0096 0.0161 -0.6097
2 B :s 0.0001 0.0005 0.0930 -0.6144 -0.8419 -0.2386 -2.6614
3 B :s 0.0004 0.0026 -0.0282 0.2054 -0.0442 -0.2465 3.6033
4 B :pz 0.0006 0.0042 0.0783 -0.2087 0.4482 -0.5026 0.4886
5 B :pz 0.0002 -0.0025 -0.0254 0.1147 -0.0846 -0.7080 -0.4451
6 B :dxx -0.0001 -0.0011 -0.0051 0.0029 -0.0053 -0.0144 -0.1740
7 B :dyy -0.0001 -0.0011 -0.0051 0.0029 -0.0053 -0.0144 -0.1740
8 B :dzz 0.0002 -0.0001 0.0101 -0.0211 0.0254 0.0168 -0.1952
9 F :s 1.0005 0.0002 -0.0063 0.0041 -0.0015 -0.0250 -0.0003
10 F :s 0.0032 0.0010 0.9479 0.1890 0.0396 0.1957 -0.0623
11 F :s -0.0017 -0.0019 0.0138 0.0406 0.0237 0.5085 -0.1222
12 F :pz -0.0009 -0.0008 -0.0457 0.7536 -0.3994 -0.3255 -0.0453
13 F :pz 0.0011 0.0017 -0.0002 0.0122 -0.0294 -0.1456 -0.0002
14 F :dxx -0.0005 0.0001 -0.0020 0.0022 -0.0014 -0.0116 0.0018
15 F :dyy -0.0005 0.0001 -0.0020 0.0022 -0.0014 -0.0116 0.0018
16 F :dzz -0.0006 0.0000 0.0018 -0.0097 0.0018 -0.0118 -0.0011
Orbital 8 9 10 11 12 13 14
1 B :s -0.2178 0.0000 0.0267 -0.0509 0.1955 0.0135 -0.0000
2 B :s -1.0856 -0.0000 0.4026 1.0806 2.2183 -0.0085 -0.0000
3 B :s 1.2325 -0.0000 0.2369 0.6957 -0.1663 -0.5625 0.0000
4 B :pz -1.6077 -0.0000 0.5962 -0.6029 0.0506 -0.8008 0.0000
5 B :pz 1.7656 0.0000 -0.0098 0.4217 -0.2279 -0.2126 -0.0000
6 B :dxx -0.0665 -0.4998 -0.3939 -0.5623 -0.4776 0.0990 -0.0182
7 B :dyy -0.0665 0.4998 -0.3939 -0.5623 -0.4776 0.0990 0.0182
8 B :dzz 0.0548 -0.0000 0.6603 -0.5516 -0.7987 -0.4248 0.0000
9 F :s 0.0395 0.0000 -0.0300 0.1004 -0.0908 -0.6993 -0.0000
10 F :s 0.1296 0.0000 -0.4061 0.4919 -0.3158 -2.8044 -0.0000
11 F :s -0.4840 -0.0000 -0.3354 -0.5185 0.7372 4.4242 0.0000
12 F :pz -0.4113 -0.0000 -0.0458 0.9556 -0.8896 0.3906 0.0000
13 F :pz 0.0769 -0.0000 0.7759 -1.5154 0.7849 -1.1362 -0.0000
14 F :dxx 0.0190 -0.0058 -0.0112 0.0321 -0.0286 -0.1162 0.5001
15 F :dyy 0.0190 0.0058 -0.0112 0.0321 -0.0286 -0.1162 -0.5001
16 F :dzz -0.0015 -0.0000 -0.0019 0.0144 -0.0124 -0.2036 -0.0000
Orbital 15
1 B :s -0.0562
2 B :s -0.1863
3 B :s 0.2220
4 B :pz -0.5295
5 B :pz 0.1706
8 B :dzz -0.2841
9 F :s -0.1571
10 F :s -0.6426
11 F :s 0.9932
12 F :pz 0.1285
13 F :pz -0.4888
14 F :dxx -0.2935
15 F :dyy -0.2935
16 F :dzz 0.5916
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.1228 -0.7217 1.6613 -0.0700 -0.0430 0.0649
2 B :px -0.0068 -0.3313 -1.8044 0.1184 -0.2194 0.0033
3 B :dxz -0.0370 0.0058 0.0314 1.0054 -0.3740 0.1732
4 F :px -0.9305 0.2324 -0.0032 -0.3537 -1.3261 0.0659
5 F :px -0.0400 0.0757 0.0675 0.0843 1.7966 -0.1337
6 F :dxz 0.0103 0.0048 -0.0074 -0.0282 0.0314 1.0073
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.1228 -0.7217 1.6613 -0.0700 -0.0430 0.0649
2 B :py -0.0068 -0.3313 -1.8044 0.1184 -0.2194 0.0033
3 B :dyz -0.0370 0.0058 0.0314 1.0054 -0.3740 0.1732
4 F :py -0.9305 0.2324 -0.0032 -0.3537 -1.3261 0.0659
5 F :py -0.0400 0.0757 0.0675 0.0843 1.7966 -0.1337
6 F :dyz 0.0103 0.0048 -0.0074 -0.0282 0.0314 1.0073
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9996 -0.0363
2 F :dxy -0.0117 1.0002
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 15:34:12 2019
Host name : nazare076.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 : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.3126520500576078
Iter. 1: Coupled cluster CC2 energy : -124.3119274663625191
Iter. 2: Coupled cluster CC2 energy : -124.3186021162206600
Iter. 3: Coupled cluster CC2 energy : -124.3227642318174304
Iter. 4: Coupled cluster CC2 energy : -124.3235394091202153
Iter. 5: Coupled cluster CC2 energy : -124.3235906062336653
Iter. 6: Coupled cluster CC2 energy : -124.3236069158646870
Iter. 7: Coupled cluster CC2 energy : -124.3236335803762387
Iter. 8: Coupled cluster CC2 energy : -124.3236292289658422
Iter. 9: Coupled cluster CC2 energy : -124.3236283733211991
Iter. 10: Coupled cluster CC2 energy : -124.3236290968077356
Iter. 11: Coupled cluster CC2 energy : -124.3236289812486319
Iter. 12: Coupled cluster CC2 energy : -124.3236290794966550
Iter. 13: Coupled cluster CC2 energy : -124.3236290780180440
CC2 energy converged to within 0.10D-07 is -124.323629078018
Final 2-norm of the CC vector function: 3.92455279D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0459946089
Total MP2 energy: -124.3126520501
Total CC2 energy: -124.3236290780
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2551540539 6.9430949933
2 0.2613762333 7.1124091073
3 0.3835221971 10.4361698573
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.068475024122165
@@ 1 2 -124.062252844733791
@@ 1 3 -123.940106880956236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0127 %
Double Excitation Contribution : 7.9873 %
||T1||/||T2|| : 3.3941
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 | 56 | | -0.669383 |
| 3 3 | 1 1 | 61 | | 0.669383 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.063769 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063769 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.112644 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.112644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.191846
Printed all double excitations greater than 0.056524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3754 %
Double Excitation Contribution : 10.6246 %
||T1||/||T2|| : 2.9004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.213103 |
| 2 2 | 1 1 | 56 | | 0.636359 |
| 3 3 | 1 1 | 61 | | 0.636359 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.108998 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.183059 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.108998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.189077
Printed all double excitations greater than 0.065191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5018 %
Double Excitation Contribution : 4.4982 %
||T1||/||T2|| : 4.6077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.921845 |
| 2 2 | 1 1 | 56 | | -0.195767 |
| 3 3 | 1 1 | 61 | | -0.195767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.046242 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.046429 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.067256 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.067256 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.065613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042418
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2446072015 6.6561005404
2 0.2520134243 6.8576341151
3 0.2763882358 7.5209064761
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.079021876523754
@@ 1 2 -124.071615653704356
@@ 1 3 -124.047240842194327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0028 %
Double Excitation Contribution (+/-): 1.6703 % / 1.3269 %
||T1||/||T2|| : 5.6890
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 | 56 | | 0.685395 |
| 3 3 | 1 1 | 61 | | 0.685395 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.035766 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.035766 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.086024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196980
Printed all double excitations greater than 0.034625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7518 %
Double Excitation Contribution (+/-): 0.9305 % / 2.3176 %
||T1||/||T2|| : 5.4577
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 | 56 | | 0.686205 |
| 3 3 | 1 1 | 61 | | -0.686205 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.096254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2986 %
Double Excitation Contribution (+/-): 0.2071 % / 0.4943 %
||T1||/||T2|| : 11.8981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.946793 |
| 1 1 | 3 5 | 47 | | 0.283965 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | -0.017290 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.021209 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.022401 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.021209 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.022401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016750
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2116938206 5.7604818878
2 0.3882771141 10.5655577312
3 0.4046782305 11.0118548117
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.111935257397576
@@ 2 2 -123.935351963938018
@@ 2 3 -123.918950847512818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6168 %
Double Excitation Contribution : 4.3832 %
||T1||/||T2|| : 4.6706
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 | | -0.237635 |
| 2 1 | 1 5 | 21 | | 0.931283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.048626 |
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.043736 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.077818 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.067754 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.043320 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.064681 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.042007 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.043320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7123 %
Double Excitation Contribution : 7.2877 %
||T1||/||T2|| : 3.5668
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 | 26 | | 0.779981 |
| 2 1 | 1 4 | 16 | | -0.522015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.108748 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.090152 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064427 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.070947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192574
Printed all double excitations greater than 0.053991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6632 %
Double Excitation Contribution : 7.3368 %
||T1||/||T2|| : 3.5538
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 | 26 | | 0.593576 |
| 2 1 | 1 4 | 16 | | 0.700563 |
| 2 1 | 1 5 | 21 | | 0.232863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.074306 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.061850 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054865 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.084685 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.069612 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.060255 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.056580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054173
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1098663648 2.9896158641
2 0.3412400504 9.2856141187
3 0.3735826075 10.1656998676
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.213762713225933
@@ 2 2 -123.982389027637211
@@ 2 3 -123.950046470490463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5474 %
Double Excitation Contribution (+/-): 0.1083 % / 0.3442 %
||T1||/||T2|| : 14.8309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.964311 |
| 2 1 | 2 5 | 22 | | -0.236446 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.013485 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.015175 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.015332 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.019029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199547
Printed all double excitations greater than 0.013455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3862 %
Double Excitation Contribution (+/-): 0.7128 % / 1.9010 %
||T1||/||T2|| : 6.1040
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 | 26 | | 0.212295 |
| 2 1 | 1 4 | 16 | | 0.935212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.050389 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.046894 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.049207 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.038028 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.034210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197369
Printed all double excitations greater than 0.032334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7330 %
Double Excitation Contribution (+/-): 0.5794 % / 1.6875 %
||T1||/||T2|| : 6.5660
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 | 26 | | 0.943756 |
| 1 2 | 3 1 | 28 | | 0.199013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.060501 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.046544 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.053294 |
| 1 1 2 1 | 2 11 1 4 | 27 44 | (-) 1661 | 0.030870 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.034788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030113
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2116938206 5.7604818878
2 0.3882771141 10.5655577312
3 0.4046782305 11.0118548117
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.111935257397576
@@ 3 2 -123.935351963938018
@@ 3 3 -123.918950847512818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6168 %
Double Excitation Contribution : 4.3832 %
||T1||/||T2|| : 4.6706
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 | | -0.237635 |
| 3 1 | 1 5 | 21 | | 0.931283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.048626 |
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | 0.043736 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.067754 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.077818 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.043320 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.064681 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.042007 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.043320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195568
Printed all double excitations greater than 0.041872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7123 %
Double Excitation Contribution : 7.2877 %
||T1||/||T2|| : 3.5668
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 | 28 | | 0.779981 |
| 3 1 | 1 4 | 16 | | -0.522015 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.070947 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.090152 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.064427 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.108748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.192574
Printed all double excitations greater than 0.053991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6632 %
Double Excitation Contribution : 7.3368 %
||T1||/||T2|| : 3.5538
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 | 28 | | 0.593576 |
| 3 1 | 1 4 | 16 | | 0.700563 |
| 3 1 | 1 5 | 21 | | 0.232863 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.061850 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.074306 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.054865 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.069612 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.056580 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.060255 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.084685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054173
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1098663648 2.9896158641
2 0.3412400504 9.2856141187
3 0.3735826075 10.1656998676
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.213762713225933
@@ 3 2 -123.982389027637211
@@ 3 3 -123.950046470490463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5474 %
Double Excitation Contribution (+/-): 0.1083 % / 0.3442 %
||T1||/||T2|| : 14.8309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.964311 |
| 3 1 | 2 5 | 22 | | -0.236446 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.013485 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.019029 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.015175 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.015332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199547
Printed all double excitations greater than 0.013455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3862 %
Double Excitation Contribution (+/-): 0.7128 % / 1.9010 %
||T1||/||T2|| : 6.1040
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 | 28 | | 0.212295 |
| 3 1 | 1 4 | 16 | | 0.935212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.049207 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.050389 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.034210 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.038028 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.046894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.197369
Printed all double excitations greater than 0.032334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7330 %
Double Excitation Contribution (+/-): 0.5794 % / 1.6875 %
||T1||/||T2|| : 6.5660
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 | 28 | | 0.943756 |
| 1 3 | 3 1 | 30 | | 0.199013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 4 1 5 | 5 48 | (-) 1791 | 0.030870 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.034788 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.053294 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.060501 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.046544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030113
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2551539237 6.9430914501
2 0.2570212808 6.9939048216
3 0.6555843213 17.8393568493
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.068475154333413
@@ 4 2 -124.066607797232834
@@ 4 3 -123.668044756703921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6675 %
Double Excitation Contribution : 10.3325 %
||T1||/||T2|| : 2.9459
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 | 16 | | 0.660798 |
| 3 2 | 1 1 | 11 | | 0.660798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.115410 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.107004 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.107004 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.115410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.189386
Printed all double excitations greater than 0.064288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4567 %
Double Excitation Contribution : 9.5433 %
||T1||/||T2|| : 3.0787
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 | 16 | | -0.663670 |
| 3 2 | 1 1 | 11 | | 0.663670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.102777 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.063248 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.102777 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.102777 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.063248 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.102777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.190217
Printed all double excitations greater than 0.061785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1967 %
Double Excitation Contribution : 10.8033 %
||T1||/||T2|| : 2.8734
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 | 17 | | 0.657976 |
| 3 2 | 2 1 | 12 | | 0.657976 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | 0.066354 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.113092 |
| 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | 0.066354 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.104651 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.104651 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.113092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.188888
Printed all double excitations greater than 0.065737
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2520110350 6.8575690982
2 0.2560238789 6.9667641357
3 0.6571006994 17.8806195952
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.071618043028806
@@ 4 2 -124.067605199117793
@@ 4 3 -123.666528378646092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7517 %
Double Excitation Contribution (+/-): 0.9305 % / 2.3178 %
||T1||/||T2|| : 5.4576
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 | 16 | | 0.686203 |
| 3 2 | 1 1 | 11 | | 0.686203 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.050319 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.045943 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.045943 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.050319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4795 %
Double Excitation Contribution (+/-): 0.9499 % / 2.5707 %
||T1||/||T2|| : 5.2349
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 | 16 | | -0.685503 |
| 3 2 | 1 1 | 11 | | 0.685503 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.057390 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.048641 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.048641 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.057390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196448
Printed all double excitations greater than 0.037526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9165 %
Double Excitation Contribution (+/-): 1.2990 % / 2.7845 %
||T1||/||T2|| : 4.8466
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 | 17 | | 0.682797 |
| 3 2 | 2 1 | 12 | | 0.682797 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.043321 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.057356 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.052972 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.043321 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.052972 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.057356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195874
Printed all double excitations greater than 0.040415
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3236290780180440
Iter. 1: Coupled cluster CCSD energy : -124.3165447556178975
Iter. 2: Coupled cluster CCSD energy : -124.3246865940662502
Iter. 3: Coupled cluster CCSD energy : -124.3297873400943416
Iter. 4: Coupled cluster CCSD energy : -124.3293607542553474
Iter. 5: Coupled cluster CCSD energy : -124.3293805586842922
Iter. 6: Coupled cluster CCSD energy : -124.3292313443750459
Iter. 7: Coupled cluster CCSD energy : -124.3291955770616397
Iter. 8: Coupled cluster CCSD energy : -124.3291960314508060
Iter. 9: Coupled cluster CCSD energy : -124.3291982384865833
Iter. 10: Coupled cluster CCSD energy : -124.3291976219111632
Iter. 11: Coupled cluster CCSD energy : -124.3291982002727991
Iter. 12: Coupled cluster CCSD energy : -124.3291981337551562
Iter. 13: Coupled cluster CCSD energy : -124.3291981234087302
Iter. 14: Coupled cluster CCSD energy : -124.3291980813177702
Iter. 15: Coupled cluster CCSD energy : -124.3291980677988278
Iter. 16: Coupled cluster CCSD energy : -124.3291980742441751
CCSD energy converged to within 0.10D-07 is -124.329198074244
Final 2-norm of the CC vector function: 4.13109030D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0459946089
Total RSTAR energy: -124.3236290780
Total CCSD energy: -124.3291980742
+--------------------------------------------+
! 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: 3902
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 0.2794874503 7.6052403933
2 0.3070954618 8.3564926015
3 0.3957338874 10.7684668556
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.049710623895223
@@ 1 2 -124.022102612397006
@@ 1 3 -123.933464186821411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3984 %
Double Excitation Contribution : 7.6016 %
||T1||/||T2|| : 3.4864
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 | 56 | | -0.671277 |
| 3 3 | 1 1 | 61 | | 0.671277 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.080716 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.080716 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.071517 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.071517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192248
Printed all double excitations greater than 0.055142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9927 %
Double Excitation Contribution : 7.0073 %
||T1||/||T2|| : 3.6429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.395793 |
| 2 2 | 1 1 | 56 | | 0.598412 |
| 3 3 | 1 1 | 61 | | 0.598412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | 1024 | -0.053780 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.067250 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.067250 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.061986 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.093617 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.061986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192865
Printed all double excitations greater than 0.052943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2860 %
Double Excitation Contribution : 9.7140 %
||T1||/||T2|| : 3.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.814090 |
| 2 2 | 1 1 | 56 | | -0.315512 |
| 3 3 | 1 1 | 61 | | -0.315512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.070418 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.065299 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.077085 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | 2371 | -0.064952 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.118023 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.078493 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | 3112 | -0.064952 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.118023 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.078493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.190038
Printed all double excitations greater than 0.062335
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.2641907065 7.1889948186
2 0.2743211649 7.4646586150
3 0.2816068797 7.6629129995
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.065007367770647
@@ 1 2 -124.054876909343861
@@ 1 3 -124.047591194552211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5370 %
Double Excitation Contribution (+/-): 1.0505 % / 1.4126 %
||T1||/||T2|| : 6.2929
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 | 56 | | 0.683523 |
| 3 3 | 1 1 | 61 | | 0.683523 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.042632 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042053 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.042632 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.042053 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.047631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197522
Printed all double excitations greater than 0.031388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4064 %
Double Excitation Contribution (+/-): 0.7474 % / 1.8462 %
||T1||/||T2|| : 6.1284
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 | 56 | | 0.688795 |
| 3 3 | 1 1 | 61 | | -0.688795 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.042367 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.042886 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.042367 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.042886 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.057302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9700 %
Double Excitation Contribution (+/-): 0.1845 % / 0.8455 %
||T1||/||T2|| : 9.8025
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.940019 |
| 1 1 | 3 5 | 47 | | 0.288482 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | -0.023395 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.024938 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.024938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020298
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2147866350 5.8446416489
2 0.3880356888 10.5589882148
3 0.4072340018 11.0814008866
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.114411439215502
@@ 2 2 -123.941162385454433
@@ 2 3 -123.921964072436012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9263 %
Double Excitation Contribution : 6.0737 %
||T1||/||T2|| : 3.9325
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 | | -0.213279 |
| 2 1 | 1 5 | 21 | | 0.926373 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.053950 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086615 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063095 |
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050572 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.051611 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.087769 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.055074 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.063095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193831
Printed all double excitations greater than 0.049290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9452 %
Double Excitation Contribution : 10.0548 %
||T1||/||T2|| : 2.9909
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 | 26 | | 0.802034 |
| 2 1 | 1 4 | 16 | | -0.455735 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117409 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.083205 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.102087 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.122934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.189679
Printed all double excitations greater than 0.063419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1913 %
Double Excitation Contribution : 10.8087 %
||T1||/||T2|| : 2.8726
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 | 26 | | 0.535730 |
| 2 1 | 1 4 | 16 | | 0.727878 |
| 2 1 | 1 5 | 21 | | 0.204346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.141715 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.077356 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.097259 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.081440 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.069997 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.076251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.188882
Printed all double excitations greater than 0.065753
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1188199905 3.2332564140
2 0.3466364894 9.4324586944
3 0.3729725263 10.1490987117
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.210378083720542
@@ 2 2 -123.982561584838891
@@ 2 3 -123.956225547989916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3622 %
Double Excitation Contribution (+/-): 0.0902 % / 0.5476 %
||T1||/||T2|| : 12.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963396 |
| 2 1 | 2 5 | 22 | | -0.237139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.016751 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024166 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017249 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.016333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0016 %
Double Excitation Contribution (+/-): 0.4777 % / 2.5206 %
||T1||/||T2|| : 5.6879
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 | 26 | | 0.272010 |
| 2 1 | 1 4 | 16 | | 0.915953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.037285 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.065201 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.063191 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | (-) 1022 | -0.040394 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.038642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7145 %
Double Excitation Contribution (+/-): 0.3337 % / 1.9518 %
||T1||/||T2|| : 6.5386
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 | 26 | | 0.923467 |
| 1 2 | 3 1 | 28 | | 0.225670 |
| 2 1 | 1 4 | 16 | | -0.245676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.045830 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.037733 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.053519 |
| 4 1 3 1 | 2 11 1 4 | 38 44 | (-) 1672 | -0.030761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030236
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2147866350 5.8446416489
2 0.3880356888 10.5589882148
3 0.4072340018 11.0814008866
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.114411439215502
@@ 3 2 -123.941162385454433
@@ 3 3 -123.921964072436012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9263 %
Double Excitation Contribution : 6.0737 %
||T1||/||T2|| : 3.9325
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 | | -0.213279 |
| 3 1 | 1 5 | 21 | | 0.926373 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.053950 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086615 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063095 |
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.050572 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.051611 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.087769 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.055074 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.063095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193831
Printed all double excitations greater than 0.049290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9452 %
Double Excitation Contribution : 10.0548 %
||T1||/||T2|| : 2.9909
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 | 28 | | 0.802034 |
| 3 1 | 1 4 | 16 | | -0.455735 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117409 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.122934 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.102087 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.083205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.189679
Printed all double excitations greater than 0.063419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1913 %
Double Excitation Contribution : 10.8087 %
||T1||/||T2|| : 2.8726
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 | 28 | | 0.535730 |
| 3 1 | 1 4 | 16 | | 0.727878 |
| 3 1 | 1 5 | 21 | | 0.204346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.141715 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.077356 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.076251 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.069997 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.097259 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.081440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.188882
Printed all double excitations greater than 0.065753
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1188199905 3.2332564140
2 0.3466364894 9.4324586944
3 0.3729725263 10.1490987117
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.210378083720542
@@ 3 2 -123.982561584838891
@@ 3 3 -123.956225547989916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3622 %
Double Excitation Contribution (+/-): 0.0902 % / 0.5476 %
||T1||/||T2|| : 12.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963396 |
| 3 1 | 2 5 | 22 | | -0.237139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | 0.016751 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.024166 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.017249 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.016333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.015973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0016 %
Double Excitation Contribution (+/-): 0.4777 % / 2.5206 %
||T1||/||T2|| : 5.6879
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 | 28 | | 0.272010 |
| 3 1 | 1 4 | 16 | | 0.915953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.037285 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.065201 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.038642 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.063191 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | (-) 1022 | -0.040394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7145 %
Double Excitation Contribution (+/-): 0.3337 % / 1.9518 %
||T1||/||T2|| : 6.5386
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 | 28 | | 0.923467 |
| 1 3 | 3 1 | 30 | | 0.225670 |
| 3 1 | 1 4 | 16 | | -0.245676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.053519 |
| 3 1 1 1 | 1 4 4 5 | 16 48 | (-) 1802 | -0.030761 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.037733 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.045830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030236
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.2794843395 7.6051557415
2 0.2821125725 7.6766736009
3 0.4256764732 11.5832460621
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.049713734791268
@@ 4 2 -124.047085501737470
@@ 4 3 -123.903521601016394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0490 %
Double Excitation Contribution : 8.9510 %
||T1||/||T2|| : 3.1894
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 | 16 | | 0.666359 |
| 3 2 | 1 1 | 11 | | 0.666359 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.091470 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.074543 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.080131 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.067443 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.067443 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.080131 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.074543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.190839
Printed all double excitations greater than 0.059836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6741 %
Double Excitation Contribution : 7.3259 %
||T1||/||T2|| : 3.5567
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 | 16 | | -0.672313 |
| 3 2 | 1 1 | 11 | | 0.672313 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.064545 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.081616 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.064545 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.064545 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.081616 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.064545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192535
Printed all double excitations greater than 0.054133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9451 %
Double Excitation Contribution : 95.0549 %
||T1||/||T2|| : 0.2281
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 | 16 | | 0.085367 |
| 3 2 | 1 1 | 11 | | 0.085367 |
| 4 1 | 1 5 | 9 | | 0.185558 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.911148 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.201027 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.201027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.044475
Printed all double excitations greater than 0.194992
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.2743244605 7.4647482931
2 0.2783059561 7.5730903001
3 0.3928295279 10.6894352138
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.054873613734813
@@ 4 2 -124.050892118115499
@@ 4 3 -123.936368546302916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4063 %
Double Excitation Contribution (+/-): 0.7477 % / 1.8460 %
||T1||/||T2|| : 6.1282
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 | 16 | | 0.688794 |
| 3 2 | 1 1 | 11 | | 0.688794 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.042388 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.042882 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.042388 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.042882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8162 %
Double Excitation Contribution (+/-): 0.7592 % / 2.4246 %
||T1||/||T2|| : 5.5144
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 | 16 | | -0.687133 |
| 3 2 | 1 1 | 11 | | 0.687133 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.055483 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.036801 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.042571 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.042771 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.042571 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.042771 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.036801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196790
Printed all double excitations greater than 0.035687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5725 %
Double Excitation Contribution (+/-): 3.6284 % / 87.7991 %
||T1||/||T2|| : 0.3062
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 | 16 | | -0.204813 |
| 3 2 | 1 1 | 11 | | 0.204813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.875256 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.207281 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.207281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.058558
Printed all double excitations greater than 0.191235
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3291980742441751
Iter. 1: Coupled cluster CC3 energy : -124.3396002411360683
Iter. 2: Coupled cluster CC3 energy : -124.3386666467437465
Iter. 3: Coupled cluster CC3 energy : -124.3397788376600346
Iter. 4: Coupled cluster CC3 energy : -124.3401339593650619
Iter. 5: Coupled cluster CC3 energy : -124.3401643044276170
Iter. 6: Coupled cluster CC3 energy : -124.3401355089566636
Iter. 7: Coupled cluster CC3 energy : -124.3401375006713465
Iter. 8: Coupled cluster CC3 energy : -124.3401372754988188
Iter. 9: Coupled cluster CC3 energy : -124.3401374146971960
Iter. 10: Coupled cluster CC3 energy : -124.3401374277009097
Iter. 11: Coupled cluster CC3 energy : -124.3401374137659019
Iter. 12: Coupled cluster CC3 energy : -124.3401374214387687
CC3 energy converged to within 0.10D-07 is -124.340137421439
Final 2-norm of the CC vector function: 2.93705685D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0459946089
Total RSTAR energy: -124.3291980742
Total CC3 energy: -124.3401374214
+--------------------------------------------+
! 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: 3902
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= 0.395734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2648713917 7.2075172049
2 0.2796109231 7.6086002576
3 0.3859319791 10.5017433618
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.075266029772109
@@ 1 2 -124.060526498344615
@@ 1 3 -123.954205442354478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2051 %
Double Excitation Contribution : 13.7949 %
||T1||/||T2|| : 2.4998
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 | 56 | | -0.646581 |
| 3 3 | 1 1 | 61 | | 0.646581 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.121348 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.121348 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.129058 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.129058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.185693
Printed all double excitations greater than 0.074283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9005 %
Double Excitation Contribution : 17.0995 %
||T1||/||T2|| : 2.2018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.365637 |
| 2 2 | 1 1 | 56 | | 0.566194 |
| 3 3 | 1 1 | 61 | | 0.566194 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.110253 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.110253 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.125337 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.229400 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.125337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.182099
Printed all double excitations greater than 0.082703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9271 %
Double Excitation Contribution : 15.0729 %
||T1||/||T2|| : 2.3737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.852059 |
| 2 2 | 1 1 | 56 | | -0.209500 |
| 3 3 | 1 1 | 61 | | -0.209500 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.094883 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.171023 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.097442 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.171023 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.097442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.184312
Printed all double excitations greater than 0.077648
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= 0.385932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265003 7.211088
2 0.279888 7.616149
3 0.386000 10.503590
Converged root to diff. -0.000068 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.954137589325100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2554 %
Double Excitation Contribution : 13.7446 %
||T1||/||T2|| : 2.5051
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 | 56 | | -0.646777 |
| 3 3 | 1 1 | 61 | | 0.646777 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.121120 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.121120 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.128586 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.128586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.185748
Printed all double excitations greater than 0.074147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0212 %
Double Excitation Contribution : 16.9788 %
||T1||/||T2|| : 2.2113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.365795 |
| 2 2 | 1 1 | 56 | | 0.566677 |
| 3 3 | 1 1 | 61 | | 0.566677 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.109938 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.109938 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.124758 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.228004 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.124758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.182232
Printed all double excitations greater than 0.082411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9625 %
Double Excitation Contribution : 15.0375 %
||T1||/||T2|| : 2.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.851837 |
| 2 2 | 1 1 | 56 | | -0.210344 |
| 3 3 | 1 1 | 61 | | -0.210344 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.077567 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.094419 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.170805 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.097370 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.170805 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.097370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.184350
Printed all double excitations greater than 0.077556
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= 0.279888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266366 7.248184
2 0.282591 7.689690
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= 0.282591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266333 7.247284
2 0.282531 7.688067
Converged root to diff. 0.000060 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.057606150545013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7705 %
Double Excitation Contribution : 13.2295 %
||T1||/||T2|| : 2.5610
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 | 56 | | -0.648831 |
| 3 3 | 1 1 | 61 | | 0.648831 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.118309 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.118309 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.124116 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.124116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.186301
Printed all double excitations greater than 0.072745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1511 %
Double Excitation Contribution : 15.8489 %
||T1||/||T2|| : 2.3043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.367333 |
| 2 2 | 1 1 | 56 | | 0.571093 |
| 3 3 | 1 1 | 61 | | 0.571093 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.106653 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.106653 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.119214 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.214890 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.119214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.183468
Printed all double excitations greater than 0.079621
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266523 7.252462
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266522 7.252446
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.073614925488087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8403 %
Double Excitation Contribution : 13.1597 %
||T1||/||T2|| : 2.5688
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 | 56 | | -0.649106 |
| 3 3 | 1 1 | 61 | | 0.649106 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.117976 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.117976 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.123472 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.123472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.186376
Printed all double excitations greater than 0.072553
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.281607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2570053982 6.9934726345
2 0.2645315760 7.1982703503
3 0.2769288598 7.5356176020
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.083132023237837
@@ 1 2 -124.075605845436385
@@ 1 3 -124.063208561670990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0187 %
Double Excitation Contribution (+/-): 2.6844 % / 2.2970 %
||T1||/||T2|| : 4.3675
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 | 56 | | 0.676526 |
| 3 3 | 1 1 | 61 | | 0.676526 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.061689 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.061270 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.061689 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.061270 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.104495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194955
Printed all double excitations greater than 0.044638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7122 %
Double Excitation Contribution (+/-): 1.4226 % / 3.8653 %
||T1||/||T2|| : 4.2322
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 | 56 | | 0.677639 |
| 3 3 | 1 1 | 61 | | -0.677639 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.060934 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.063106 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.060934 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.063106 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.114913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4608 %
Double Excitation Contribution (+/-): 0.3003 % / 1.2389 %
||T1||/||T2|| : 7.9980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.944002 |
| 1 1 | 3 5 | 47 | | 0.280928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | -0.026019 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.025258 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.033808 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.025258 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.033808 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.026085 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.026085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024813
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= 0.276929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257047 6.994614
2 0.264581 7.199613
3 0.276943 7.535994
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.063194722886749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0279 %
Double Excitation Contribution (+/-): 2.6777 % / 2.2943 %
||T1||/||T2|| : 4.3718
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 | 56 | | 0.676554 |
| 3 3 | 1 1 | 61 | | 0.676554 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.061641 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.061230 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.061641 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.061230 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.104300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7219 %
Double Excitation Contribution (+/-): 1.4203 % / 3.8578 %
||T1||/||T2|| : 4.2363
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 | 56 | | 0.677675 |
| 3 3 | 1 1 | 61 | | -0.677675 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.060886 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.063063 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.060886 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.063063 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.114714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194650
Printed all double excitations greater than 0.045948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4608 %
Double Excitation Contribution (+/-): 0.3003 % / 1.2389 %
||T1||/||T2|| : 7.9980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.944001 |
| 1 1 | 3 5 | 47 | | 0.280928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 45 34 | (-) 1024 | -0.026019 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.025258 |
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.033808 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.025258 |
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.033808 |
| 2 2 1 1 | 1 1 5 4 | 21 16 | (-) 2371 | 0.026085 |
| 3 3 1 1 | 1 1 5 4 | 21 16 | (-) 3112 | 0.026085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024813
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= 0.264581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257109 6.996304
2 0.264671 7.202067
Converged root to diff. -0.000090 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.075466305057773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0549 %
Double Excitation Contribution (+/-): 2.6571 % / 2.2880 %
||T1||/||T2|| : 4.3843
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 | 56 | | 0.676659 |
| 3 3 | 1 1 | 61 | | 0.676659 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.061497 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.061093 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.061497 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.061093 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.103648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7502 %
Double Excitation Contribution (+/-): 1.4141 % / 3.8357 %
||T1||/||T2|| : 4.2483
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 | 56 | | 0.677786 |
| 3 3 | 1 1 | 61 | | -0.677786 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.060733 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.062921 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | -0.060733 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.062921 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.114092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194679
Printed all double excitations greater than 0.045825
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257164 6.997782
Converged root to diff. -0.000054 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.082973641844305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0713 %
Double Excitation Contribution (+/-): 2.6450 % / 2.2836 %
||T1||/||T2|| : 4.3920
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 | 56 | | 0.676722 |
| 3 3 | 1 1 | 61 | | 0.676722 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.061406 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.060997 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.061406 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.060997 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.103280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.044401
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.407234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2126258987 5.7858450217
2 0.3727852729 10.1440032899
3 0.3945207683 10.7354562054
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.127511522767279
@@ 2 2 -123.967352148494882
@@ 2 3 -123.945616653126663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1376 %
Double Excitation Contribution : 7.8624 %
||T1||/||T2|| : 3.4233
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 | | -0.207806 |
| 2 1 | 1 5 | 21 | | 0.919104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.084465 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074019 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086811 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064912 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.101686 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.062690 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191977
Printed all double excitations greater than 0.056080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2606 %
Double Excitation Contribution : 26.7394 %
||T1||/||T2|| : 1.6552
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 | 26 | | 0.487304 |
| 2 1 | 1 4 | 16 | | -0.671540 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.185255 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.115980 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.299546 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.159428 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.116576 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.117256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.171185
Printed all double excitations greater than 0.103420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1704 %
Double Excitation Contribution : 19.8296 %
||T1||/||T2|| : 2.0107
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 | 26 | | 0.736615 |
| 1 2 | 3 1 | 28 | | 0.193776 |
| 2 1 | 1 4 | 16 | | 0.435676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101355 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.123398 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.106671 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.090830 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.138206 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.154249 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.166362 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.103688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.179076
Printed all double excitations greater than 0.089061
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= 0.394521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212674 5.787167
2 0.373008 10.150067
3 0.394663 10.739313
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= 0.394663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212674 5.787151
2 0.373006 10.149997
3 0.394661 10.739268
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.945476574331877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1561 %
Double Excitation Contribution : 7.8439 %
||T1||/||T2|| : 3.4276
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 | | -0.207799 |
| 2 1 | 1 5 | 21 | | 0.919201 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.084175 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.073701 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086853 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064900 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.101563 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.062623 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191996
Printed all double excitations greater than 0.056014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4736 %
Double Excitation Contribution : 26.5264 %
||T1||/||T2|| : 1.6643
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 | 26 | | 0.490841 |
| 2 1 | 1 4 | 16 | | -0.670483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.185041 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.115374 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.297560 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.157751 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.116982 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.116278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.171434
Printed all double excitations greater than 0.103007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2768 %
Double Excitation Contribution : 19.7232 %
||T1||/||T2|| : 2.0175
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 | 26 | | 0.735428 |
| 1 2 | 3 1 | 28 | | 0.193444 |
| 2 1 | 1 4 | 16 | | 0.438734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102224 |
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | -0.122747 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | -0.105978 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | 0.091165 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.137573 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.153547 |
| 4 3 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.164843 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | 0.103338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.179195
Printed all double excitations greater than 0.088822
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= 0.373006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212756 5.789382
2 0.373370 10.159905
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= 0.373370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212754 5.789343
2 0.373363 10.159736
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.966773981095045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1866 %
Double Excitation Contribution : 7.8134 %
||T1||/||T2|| : 3.4349
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 | | -0.207767 |
| 2 1 | 1 5 | 21 | | 0.919363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.083694 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.073165 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086920 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064887 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.101354 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.062526 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192028
Printed all double excitations greater than 0.055905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8204 %
Double Excitation Contribution : 26.1796 %
||T1||/||T2|| : 1.6792
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 | 26 | | 0.496671 |
| 2 1 | 1 4 | 16 | | -0.668658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.184776 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.114410 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.294240 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.154994 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | 1670 | 0.117655 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.114626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.171838
Printed all double excitations greater than 0.102332
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213309 5.804435
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213309 5.804430
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.126828545434321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3831 %
Double Excitation Contribution : 7.6169 %
||T1||/||T2|| : 3.4826
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 | | -0.207640 |
| 2 1 | 1 5 | 21 | | 0.920391 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.080542 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069737 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087331 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.064782 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | 1020 | -0.099993 |
| 1 1 2 1 | 9 5 1 3 | 34 27 | 1022 | -0.061879 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055197
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.372973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1199035817 3.2627424303
2 0.3327203095 9.0537801767
3 0.3689087405 10.0385174759
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.220233839721431
@@ 2 2 -124.007417111923104
@@ 2 3 -123.971228680949451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0975 %
Double Excitation Contribution (+/-): 0.1416 % / 0.7609 %
||T1||/||T2|| : 10.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963527 |
| 2 1 | 2 5 | 22 | | -0.230247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.023287 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027837 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.023417 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2328 %
Double Excitation Contribution (+/-): 2.2222 % / 7.5450 %
||T1||/||T2|| : 3.0395
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 | | 0.908813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.080579 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.089641 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.120799 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.143443 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.118249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.189982
Printed all double excitations greater than 0.062505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8902 %
Double Excitation Contribution (+/-): 1.4344 % / 5.6755 %
||T1||/||T2|| : 3.6146
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 | 26 | | 0.926868 |
| 1 2 | 3 1 | 28 | | 0.242972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.074025 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.057502 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.066843 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.068335 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.083862 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.076161 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.078829 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.096144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.192759
Printed all double excitations greater than 0.053328
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= 0.368909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119909 3.262898
2 0.332800 9.055938
3 0.368950 10.039654
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.971186924717244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0980 %
Double Excitation Contribution (+/-): 0.1415 % / 0.7605 %
||T1||/||T2|| : 10.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963529 |
| 2 1 | 2 5 | 22 | | -0.230251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.023262 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027846 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.023399 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2853 %
Double Excitation Contribution (+/-): 2.2052 % / 7.5095 %
||T1||/||T2|| : 3.0486
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 | | 0.909036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.080643 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.089577 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.120159 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.142812 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.117714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.190037
Printed all double excitations greater than 0.062337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9488 %
Double Excitation Contribution (+/-): 1.4175 % / 5.6337 %
||T1||/||T2|| : 3.6307
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 | 26 | | 0.927083 |
| 1 2 | 3 1 | 28 | | 0.242966 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 1 2 5 | 9 45 | (-) 1681 | 0.073945 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (+) 1686 | -0.057425 |
| 2 1 1 1 | 4 1 3 5 | 14 45 | (-) 1686 | 0.066765 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.068061 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.083059 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.075446 |
| 1 1 2 1 | 11 11 1 4 | 36 44 | (-) 1670 | -0.078772 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.095313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.192820
Printed all double excitations greater than 0.053108
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= 0.332800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119968 3.264508
2 0.333455 9.073778
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= 0.333455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119968 3.264502
2 0.333456 9.073788
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.006681832652447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1042 %
Double Excitation Contribution (+/-): 0.1401 % / 0.7557 %
||T1||/||T2|| : 10.5182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963519 |
| 2 1 | 2 5 | 22 | | -0.230412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.023038 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027835 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.023211 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.021234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7245 %
Double Excitation Contribution (+/-): 2.0632 % / 7.2123 %
||T1||/||T2|| : 3.1275
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 | | 0.910911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.081324 |
| 1 1 2 1 | 7 5 1 3 | 32 27 | (-) 1020 | -0.089180 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.114706 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.137444 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.112954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.190499
Printed all double excitations greater than 0.060912
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120273 3.272784
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120273 3.272783
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.219864871959047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1364 %
Double Excitation Contribution (+/-): 0.1334 % / 0.7302 %
||T1||/||T2|| : 10.7141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.963509 |
| 2 1 | 2 5 | 22 | | -0.231081 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.021961 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027708 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.022074 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.020280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018586
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.407234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2126258987 5.7858450217
2 0.3727852729 10.1440032899
3 0.3945207683 10.7354562054
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.127511522767279
@@ 3 2 -123.967352148494882
@@ 3 3 -123.945616653126663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1376 %
Double Excitation Contribution : 7.8624 %
||T1||/||T2|| : 3.4233
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 | | -0.207806 |
| 3 1 | 1 5 | 21 | | 0.919104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074019 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.084465 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086811 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064912 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.101686 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.062690 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191977
Printed all double excitations greater than 0.056080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2606 %
Double Excitation Contribution : 26.7394 %
||T1||/||T2|| : 1.6552
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 | 28 | | 0.487304 |
| 3 1 | 1 4 | 16 | | -0.671540 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.185255 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.116576 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.159428 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.115980 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.299546 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.117256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.171185
Printed all double excitations greater than 0.103420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1704 %
Double Excitation Contribution : 19.8296 %
||T1||/||T2|| : 2.0107
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 | 28 | | 0.736615 |
| 1 3 | 3 1 | 30 | | 0.193776 |
| 3 1 | 1 4 | 16 | | 0.435676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.101355 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.154249 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.106671 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.138206 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.090830 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.123398 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.103688 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.166362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.179076
Printed all double excitations greater than 0.089061
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= 0.394521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212674 5.787167
2 0.373008 10.150067
3 0.394663 10.739313
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= 0.394663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212674 5.787151
2 0.373006 10.149997
3 0.394661 10.739268
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.945476574331877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1561 %
Double Excitation Contribution : 7.8439 %
||T1||/||T2|| : 3.4276
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 | | -0.207799 |
| 3 1 | 1 5 | 21 | | 0.919201 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.073701 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.084175 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086853 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064900 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.101563 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.062623 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.191996
Printed all double excitations greater than 0.056014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4736 %
Double Excitation Contribution : 26.5264 %
||T1||/||T2|| : 1.6643
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 | 28 | | 0.490841 |
| 3 1 | 1 4 | 16 | | -0.670483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.185041 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.116982 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.157751 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.115374 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.297560 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.116278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.171434
Printed all double excitations greater than 0.103007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2768 %
Double Excitation Contribution : 19.7232 %
||T1||/||T2|| : 2.0175
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 | 28 | | 0.735428 |
| 1 3 | 3 1 | 30 | | 0.193444 |
| 3 1 | 1 4 | 16 | | 0.438734 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102224 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.153547 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | -0.105978 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.137573 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | 0.091165 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | -0.122747 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | 0.103338 |
| 3 1 2 2 | 1 5 1 1 | 11 30 | 3061 | -0.164843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.179195
Printed all double excitations greater than 0.088822
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= 0.373006
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212756 5.789382
2 0.373370 10.159905
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= 0.373370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212754 5.789343
2 0.373363 10.159736
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.966773981095045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1866 %
Double Excitation Contribution : 7.8134 %
||T1||/||T2|| : 3.4349
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 | | -0.207767 |
| 3 1 | 1 5 | 21 | | 0.919363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.073165 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.083694 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.086920 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064887 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.101354 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.062526 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.192028
Printed all double excitations greater than 0.055905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8204 %
Double Excitation Contribution : 26.1796 %
||T1||/||T2|| : 1.6792
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 | 28 | | 0.496671 |
| 3 1 | 1 4 | 16 | | -0.668658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.184776 |
| 3 1 1 1 | 4 4 3 5 | 14 48 | 1800 | 0.117655 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.154994 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.114410 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.294240 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.114626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.171838
Printed all double excitations greater than 0.102332
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213309 5.804435
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.213309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213309 5.804430
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.126828545434321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3831 %
Double Excitation Contribution : 7.6169 %
||T1||/||T2|| : 3.4826
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 | | -0.207640 |
| 3 1 | 1 5 | 21 | | 0.920391 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069737 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.080542 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087331 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.064782 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | 1020 | -0.099993 |
| 1 1 3 1 | 7 5 1 3 | 34 27 | 1022 | -0.061879 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | -0.064782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055197
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.372973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1199035817 3.2627424303
2 0.3327203095 9.0537801767
3 0.3689087405 10.0385174759
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.220233839721431
@@ 3 2 -124.007417111923104
@@ 3 3 -123.971228680949451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0975 %
Double Excitation Contribution (+/-): 0.1416 % / 0.7609 %
||T1||/||T2|| : 10.4786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963527 |
| 3 1 | 2 5 | 22 | | -0.230247 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.023287 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027837 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.023417 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2328 %
Double Excitation Contribution (+/-): 2.2222 % / 7.5450 %
||T1||/||T2|| : 3.0395
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 | | 0.908813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.080579 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.143443 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.089641 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.120799 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.118249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.189982
Printed all double excitations greater than 0.062505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8902 %
Double Excitation Contribution (+/-): 1.4344 % / 5.6755 %
||T1||/||T2|| : 3.6146
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 | 28 | | 0.926868 |
| 1 3 | 3 1 | 30 | | 0.242972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.078829 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.066843 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.076161 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.068335 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.074025 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.083862 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.096144 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.057502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.192759
Printed all double excitations greater than 0.053328
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= 0.368909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119909 3.262898
2 0.332800 9.055938
3 0.368950 10.039654
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.971186924717244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0980 %
Double Excitation Contribution (+/-): 0.1415 % / 0.7605 %
||T1||/||T2|| : 10.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963529 |
| 3 1 | 2 5 | 22 | | -0.230251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.023262 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027846 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.023399 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2853 %
Double Excitation Contribution (+/-): 2.2052 % / 7.5095 %
||T1||/||T2|| : 3.0486
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 | | 0.909036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.080643 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.142812 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.089577 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.120159 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.117714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.190037
Printed all double excitations greater than 0.062337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9488 %
Double Excitation Contribution (+/-): 1.4175 % / 5.6337 %
||T1||/||T2|| : 3.6307
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 | 28 | | 0.927083 |
| 1 3 | 3 1 | 30 | | 0.242966 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 4 3 5 | 14 48 | (-) 1800 | -0.078772 |
| 3 1 1 1 | 5 4 5 5 | 25 48 | (-) 1811 | 0.066765 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.075446 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.068061 |
| 1 1 3 1 | 3 4 1 5 | 30 48 | (-) 1816 | 0.073945 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.083059 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.095313 |
| 2 1 3 2 | 1 5 1 1 | 16 30 | (+) 3066 | 0.057425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.192820
Printed all double excitations greater than 0.053108
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= 0.332800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119968 3.264508
2 0.333455 9.073778
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= 0.333455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119968 3.264502
2 0.333456 9.073788
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.006681832652447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1042 %
Double Excitation Contribution (+/-): 0.1401 % / 0.7557 %
||T1||/||T2|| : 10.5182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963519 |
| 3 1 | 2 5 | 22 | | -0.230412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.023038 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027835 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.023211 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.021234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7245 %
Double Excitation Contribution (+/-): 2.0632 % / 7.2123 %
||T1||/||T2|| : 3.1275
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 | | 0.910911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.081324 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.137444 |
| 1 1 3 1 | 5 5 1 3 | 32 27 | (-) 1020 | -0.089180 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.114706 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.112954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.190499
Printed all double excitations greater than 0.060912
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120273 3.272784
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120273 3.272783
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.219864871959047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1364 %
Double Excitation Contribution (+/-): 0.1334 % / 0.7302 %
||T1||/||T2|| : 10.7141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.963509 |
| 3 1 | 2 5 | 22 | | -0.231081 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.021961 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.027708 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.022074 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.020280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018586
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.425676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2644406649 7.1957965346
2 0.2681345670 7.2963127219
3 0.3822020453 10.4002467010
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.075696756490373
@@ 4 2 -124.072002854463562
@@ 4 3 -123.957935376120403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7009 %
Double Excitation Contribution : 17.2991 %
||T1||/||T2|| : 2.1865
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 | 16 | | 0.633265 |
| 3 2 | 1 1 | 11 | | 0.633265 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.107148 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.130747 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.119829 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.125174 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.125174 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.119829 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.130747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.181880
Printed all double excitations greater than 0.083184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4524 %
Double Excitation Contribution : 15.5476 %
||T1||/||T2|| : 2.3306
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 | 16 | | -0.640021 |
| 3 2 | 1 1 | 11 | | 0.640021 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124411 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.121147 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.124411 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.124411 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.121147 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.124411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.183796
Printed all double excitations greater than 0.078861
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9323 %
Double Excitation Contribution : 96.0677 %
||T1||/||T2|| : 0.2023
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 | 16 | | 0.082894 |
| 3 2 | 1 1 | 11 | | 0.082894 |
| 4 1 | 1 5 | 9 | | 0.157996 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.925546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.039660
Printed all double excitations greater than 0.196028
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= 0.382202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265061 7.212673
2 0.268698 7.311631
3 0.383221 10.427965
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= 0.383221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265043 7.212200
2 0.268682 7.311213
3 0.383197 10.427331
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.956940044560440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0186 %
Double Excitation Contribution : 16.9814 %
||T1||/||T2|| : 2.2111
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 | 16 | | 0.634534 |
| 3 2 | 1 1 | 11 | | 0.634534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.106407 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.128839 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.118699 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.123195 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.123195 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.118699 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.128839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.182229
Printed all double excitations greater than 0.082417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7680 %
Double Excitation Contribution : 15.2320 %
||T1||/||T2|| : 2.3591
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 | 16 | | -0.641270 |
| 3 2 | 1 1 | 11 | | 0.641270 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.122308 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.120055 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.122308 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.122308 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.120055 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.122308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.184139
Printed all double excitations greater than 0.078056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9585 %
Double Excitation Contribution : 96.0415 %
||T1||/||T2|| : 0.2030
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 | 16 | | 0.083155 |
| 3 2 | 1 1 | 11 | | 0.083155 |
| 4 1 | 1 5 | 9 | | 0.158597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.925663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.039792
Printed all double excitations greater than 0.196002
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= 0.268682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266498 7.251778
2 0.270012 7.347409
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= 0.270012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266481 7.251328
2 0.269996 7.346966
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.070141381962628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7646 %
Double Excitation Contribution : 16.2354 %
||T1||/||T2|| : 2.2714
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 | 16 | | 0.637505 |
| 3 2 | 1 1 | 11 | | 0.637505 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.104662 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124322 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.115916 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118524 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.118524 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.115916 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.183046
Printed all double excitations greater than 0.080586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5057 %
Double Excitation Contribution : 14.4943 %
||T1||/||T2|| : 2.4288
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 | 16 | | -0.644180 |
| 3 2 | 1 1 | 11 | | 0.644180 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.117357 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.117368 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.117357 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.117357 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.117368 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.117357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.184939
Printed all double excitations greater than 0.076143
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266523 7.252466
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.073614204577751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7844 %
Double Excitation Contribution : 16.2156 %
||T1||/||T2|| : 2.2731
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 | 16 | | 0.637583 |
| 3 2 | 1 1 | 11 | | 0.637583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.104632 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.124194 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.115865 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.118394 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.118394 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | 0.115865 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.124194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.183068
Printed all double excitations greater than 0.080537
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.392830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2634557283 7.1689950455
2 0.2651492685 7.2150786194
3 0.3356064412 9.1323158157
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.076681693124883
@@ 4 2 -124.074988152890924
@@ 4 3 -124.004530980206823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4258 %
Double Excitation Contribution (+/-): 1.4842 % / 4.0900 %
||T1||/||T2|| : 4.1158
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 | 16 | | 0.676496 |
| 3 2 | 1 1 | 11 | | 0.676496 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.063122 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.062400 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.064649 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.057667 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.057667 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.062400 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.064649 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.063122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194346
Printed all double excitations greater than 0.047219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3939 %
Double Excitation Contribution (+/-): 1.5652 % / 5.0409 %
||T1||/||T2|| : 3.7600
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 | 16 | | -0.673106 |
| 3 2 | 1 1 | 11 | | 0.673106 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.079474 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.067531 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.063539 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.064842 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.058964 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.058964 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.063539 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.064842 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.067531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.193281
Printed all double excitations greater than 0.051405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9840 %
Double Excitation Contribution (+/-): 7.8211 % / 81.1949 %
||T1||/||T2|| : 0.3513
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 | 16 | | -0.230825 |
| 3 2 | 1 1 | 11 | | 0.230825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.260093 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.830775 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.189598 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.189598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.066284
Printed all double excitations greater than 0.188697
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= 0.335606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264032 7.184665
2 0.265845 7.234001
3 0.337339 9.179457
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= 0.337339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264007 7.183995
2 0.265819 7.233296
3 0.337288 9.178074
Converged root to diff. 0.000051 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.002849397839412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5759 %
Double Excitation Contribution (+/-): 1.4516 % / 3.9725 %
||T1||/||T2|| : 4.1757
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 | 16 | | 0.677094 |
| 3 2 | 1 1 | 11 | | 0.677094 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.061618 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.061616 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.063866 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.056087 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.056087 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.061616 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.063866 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.061618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194500
Printed all double excitations greater than 0.046579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5706 %
Double Excitation Contribution (+/-): 1.5280 % / 4.9015 %
||T1||/||T2|| : 3.8149
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 | 16 | | -0.673808 |
| 3 2 | 1 1 | 11 | | 0.673808 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.078098 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.066123 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.062694 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.064038 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.057445 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.057445 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.062694 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.064038 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.066123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193464
Printed all double excitations greater than 0.050713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9422 %
Double Excitation Contribution (+/-): 7.6955 % / 81.3623 %
||T1||/||T2|| : 0.3505
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 | 16 | | -0.230423 |
| 3 2 | 1 1 | 11 | | 0.230423 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | 0.257933 |
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.832604 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.190130 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.190130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.066158
Printed all double excitations greater than 0.188741
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= 0.265819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264672 7.202092
2 0.266618 7.255042
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= 0.266618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264679 7.202281
2 0.266625 7.255226
Converged root to diff. -0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.073512756332477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7478 %
Double Excitation Contribution (+/-): 1.4142 % / 3.8380 %
||T1||/||T2|| : 4.2473
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 | 16 | | 0.677780 |
| 3 2 | 1 1 | 11 | | 0.677780 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059884 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.060721 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.062948 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.054265 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.054265 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.060721 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.062948 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194677
Printed all double excitations greater than 0.045835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7731 %
Double Excitation Contribution (+/-): 1.4860 % / 4.7409 %
||T1||/||T2|| : 3.8806
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 | 16 | | -0.674609 |
| 3 2 | 1 1 | 11 | | 0.674609 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.076538 |
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.064486 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.061756 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.063028 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.055702 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.055702 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.061756 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | 0.063028 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.064486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.193673
Printed all double excitations greater than 0.049908
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.264679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264662 7.201824
Converged root to diff. 0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.075475262048613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7478 %
Double Excitation Contribution (+/-): 1.4142 % / 3.8380 %
||T1||/||T2|| : 4.2473
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 | 16 | | 0.677780 |
| 3 2 | 1 1 | 11 | | 0.677780 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.059884 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.060721 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.062948 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.054265 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.054265 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.060721 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.062948 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.059884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.194677
Printed all double excitations greater than 0.045835
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0459946089
Total MP2 energy: -124.3126520501
Total CC2 energy: -124.3236290780
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2551541 | 6.94309 | 55999.841 | 92.01 |
| ^1A1 | 2 | 0.2613762 | 7.11241 | 57365.452 | 89.38 |
| ^1A1 | 3 | 0.3835222 | 10.43617 | 84173.392 | 95.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2446072 | 6.65610 | 53685.075 | 97.00 |
| ^3A1 | 2 | 0.2520134 | 6.85763 | 55310.553 | 96.75 |
| ^3A1 | 3 | 0.2763882 | 7.52091 | 60660.206 | 99.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2116938 | 5.76048 | 46461.423 | 95.62 |
| ^1B1 | 2 | 0.3882771 | 10.56556 | 85216.976 | 92.71 |
| ^1B1 | 3 | 0.4046782 | 11.01185 | 88816.605 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1098664 | 2.98962 | 24112.880 | 99.55 |
| ^3B1 | 2 | 0.3412401 | 9.28561 | 74893.534 | 97.39 |
| ^3B1 | 3 | 0.3735826 | 10.16570 | 81991.904 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2116938 | 5.76048 | 46461.423 | 95.62 |
| ^1B2 | 2 | 0.3882771 | 10.56556 | 85216.976 | 92.71 |
| ^1B2 | 3 | 0.4046782 | 11.01185 | 88816.605 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1098664 | 2.98962 | 24112.880 | 99.55 |
| ^3B2 | 2 | 0.3412401 | 9.28561 | 74893.534 | 97.39 |
| ^3B2 | 3 | 0.3735826 | 10.16570 | 81991.904 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2551539 | 6.94309 | 55999.813 | 89.67 |
| ^1A2 | 2 | 0.2570213 | 6.99390 | 56409.650 | 90.46 |
| ^1A2 | 3 | 0.6555843 | 17.83936 | 143884.126 | 89.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2520110 | 6.85757 | 55310.028 | 96.75 |
| ^3A2 | 2 | 0.2560239 | 6.96676 | 56190.746 | 96.48 |
| ^3A2 | 3 | 0.6571007 | 17.88062 | 144216.932 | 95.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0684750241
2 ^1A1 -124.0622528447
3 ^1A1 -123.9401068810
1 ^3A1 -124.0790218765
2 ^3A1 -124.0716156537
3 ^3A1 -124.0472408422
1 ^1B1 -124.1119352574
2 ^1B1 -123.9353519639
3 ^1B1 -123.9189508475
1 ^3B1 -124.2137627132
2 ^3B1 -123.9823890276
3 ^3B1 -123.9500464705
1 ^1B2 -124.1119352574
2 ^1B2 -123.9353519639
3 ^1B2 -123.9189508475
1 ^3B2 -124.2137627132
2 ^3B2 -123.9823890276
3 ^3B2 -123.9500464705
1 ^1A2 -124.0684751543
2 ^1A2 -124.0666077972
3 ^1A2 -123.6680447567
1 ^3A2 -124.0716180430
2 ^3A2 -124.0676051991
3 ^3A2 -123.6665283786
Total SCF energy: -124.0459946089
Total RSTAR energy: -124.3236290780
Total CCSD energy: -124.3291980742
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2794875 | 7.60524 | 61340.405 | 92.40 |
| ^1A1 | 2 | 0.3070955 | 8.35649 | 67399.663 | 92.99 |
| ^1A1 | 3 | 0.3957339 | 10.76847 | 86853.548 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2641907 | 7.18899 | 57983.157 | 97.54 |
| ^3A1 | 2 | 0.2743212 | 7.46466 | 60206.536 | 97.41 |
| ^3A1 | 3 | 0.2816069 | 7.66291 | 61805.566 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2147866 | 5.84464 | 47140.217 | 93.93 |
| ^1B1 | 2 | 0.3880357 | 10.55899 | 85163.989 | 89.95 |
| ^1B1 | 3 | 0.4072340 | 11.08140 | 89377.532 | 89.19 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1188200 | 3.23326 | 26077.973 | 99.36 |
| ^3B1 | 2 | 0.3466365 | 9.43246 | 76077.915 | 97.00 |
| ^3B1 | 3 | 0.3729725 | 10.14910 | 81858.007 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2147866 | 5.84464 | 47140.217 | 93.93 |
| ^1B2 | 2 | 0.3880357 | 10.55899 | 85163.989 | 89.95 |
| ^1B2 | 3 | 0.4072340 | 11.08140 | 89377.532 | 89.19 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1188200 | 3.23326 | 26077.973 | 99.36 |
| ^3B2 | 2 | 0.3466365 | 9.43246 | 76077.915 | 97.00 |
| ^3B2 | 3 | 0.3729725 | 10.14910 | 81858.007 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2794843 | 7.60516 | 61339.722 | 91.05 |
| ^1A2 | 2 | 0.2821126 | 7.67667 | 61916.552 | 92.67 |
| ^1A2 | 3 | 0.4256765 | 11.58325 | 93425.186 | 4.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2743245 | 7.46475 | 60207.259 | 97.41 |
| ^3A2 | 2 | 0.2783060 | 7.57309 | 61081.097 | 96.82 |
| ^3A2 | 3 | 0.3928295 | 10.68944 | 86216.115 | 8.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0497106239
2 ^1A1 -124.0221026124
3 ^1A1 -123.9334641868
1 ^3A1 -124.0650073678
2 ^3A1 -124.0548769093
3 ^3A1 -124.0475911946
1 ^1B1 -124.1144114392
2 ^1B1 -123.9411623855
3 ^1B1 -123.9219640724
1 ^3B1 -124.2103780837
2 ^3B1 -123.9825615848
3 ^3B1 -123.9562255480
1 ^1B2 -124.1144114392
2 ^1B2 -123.9411623855
3 ^1B2 -123.9219640724
1 ^3B2 -124.2103780837
2 ^3B2 -123.9825615848
3 ^3B2 -123.9562255480
1 ^1A2 -124.0497137348
2 ^1A2 -124.0470855017
3 ^1A2 -123.9035216010
1 ^3A2 -124.0548736137
2 ^3A2 -124.0508921181
3 ^3A2 -123.9363685463
Total SCF energy: -124.0459946089
Total RSTAR energy: -124.3291980742
Total CC3 energy: -124.3401374214
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2665225 | 7.25245 | 58494.926 | 86.84 |
| ^1A1 | 2 | 0.2825313 | 7.68807 | 62008.446 | 84.15 |
| ^1A1 | 3 | 0.3859998 | 10.50359 | 84717.170 | 84.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2571638 | 6.99778 | 56440.925 | 95.07 |
| ^3A1 | 2 | 0.2646711 | 7.20207 | 58088.595 | 94.75 |
| ^3A1 | 3 | 0.2769427 | 7.53599 | 60781.896 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2133089 | 5.80443 | 46815.886 | 92.38 |
| ^1B1 | 2 | 0.3733634 | 10.15974 | 81943.803 | 73.82 |
| ^1B1 | 3 | 0.3946608 | 10.73927 | 86618.043 | 80.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1202725 | 3.27278 | 26396.773 | 99.14 |
| ^3B1 | 2 | 0.3334556 | 9.07379 | 73185.042 | 90.72 |
| ^3B1 | 3 | 0.3689505 | 10.03965 | 80975.274 | 92.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2133089 | 5.80443 | 46815.886 | 92.38 |
| ^1B2 | 2 | 0.3733634 | 10.15974 | 81943.803 | 73.82 |
| ^1B2 | 3 | 0.3946608 | 10.73927 | 86618.043 | 80.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1202725 | 3.27278 | 26396.773 | 99.14 |
| ^3B2 | 2 | 0.3334556 | 9.07379 | 73185.042 | 90.72 |
| ^3B2 | 3 | 0.3689505 | 10.03965 | 80975.274 | 92.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2665232 | 7.25247 | 58495.084 | 83.78 |
| ^1A2 | 2 | 0.2699960 | 7.34697 | 59257.281 | 85.51 |
| ^1A2 | 3 | 0.3831974 | 10.42733 | 84102.102 | 3.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2646622 | 7.20182 | 58086.629 | 94.75 |
| ^3A2 | 2 | 0.2666247 | 7.25523 | 58517.350 | 93.77 |
| ^3A2 | 3 | 0.3372880 | 9.17807 | 74026.164 | 10.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.0736149255
2 ^1A1 -124.0576061505
3 ^1A1 -123.9541375893
1 ^3A1 -124.0829736418
2 ^3A1 -124.0754663051
3 ^3A1 -124.0631947229
1 ^1B1 -124.1268285454
2 ^1B1 -123.9667739811
3 ^1B1 -123.9454765743
1 ^3B1 -124.2198648720
2 ^3B1 -124.0066818327
3 ^3B1 -123.9711869247
1 ^1B2 -124.1268285454
2 ^1B2 -123.9667739811
3 ^1B2 -123.9454765743
1 ^3B2 -124.2198648720
2 ^3B2 -124.0066818327
3 ^3B2 -123.9711869247
1 ^1A2 -124.0736142046
2 ^1A2 -124.0701413820
3 ^1A2 -123.9569400446
1 ^3A2 -124.0754752620
2 ^3A2 -124.0735127563
3 ^3A2 -124.0028493978
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1648.508 220.195
Date and time (Linux) : Wed Oct 9 15:37:52 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 27 minutes 29 seconds
Total wall time used in DALTON: 3 minutes 40 seconds
Date and time (Linux) : Wed Oct 9 15:37:52 2019
Host name : nazare076.cluster
Reference in New Issue View Git Blame Copy Permalink