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BSE-PES/Data/diatomics/LIF/DZ-FC/lif_lif-16.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:44:27 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.43151503 Isotope 1
3 : 0.00000000 0.00000000 -1.16848497 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 12.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1684849719
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4315150281
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.673121 0.000000 1.000000 0.000000
IC 3.673121 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 137588.43 MHz ( 4.589456 cm-1)
@ Nuclear repulsion energy : 16.875000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li pz 6
5 Li pz 9
6 Li dxx 10
7 Li dyy 13
8 Li dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 Li px 4
18 Li px 7
19 Li dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 Li py 5
24 Li py 8
25 Li dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 Li dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.37818034 0.96123848 3.20634643
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: 0.04 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
-26.384945 -2.863850 -1.394912 -0.560677 -0.179567
-0.105248
Huckel EWMO eigenvalues for symmetry : 2
-0.744626 -0.115374
Huckel EWMO eigenvalues for symmetry : 3
-0.744626 -0.115374
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:44:27 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 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -105.863438331 1.77D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.941638
@ MULPOP Li 0.55; F -0.55;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.010502137 4.91D-01 -1.47D-01 4 1 1 0
Virial theorem: -V/T = 1.961792
@ MULPOP Li 0.53; F -0.53;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.036401548 2.25D-01 -2.59D-02 4 1 1 0
Virial theorem: -V/T = 1.956364
@ MULPOP Li 0.58; F -0.58;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.045929551 1.10D-01 -9.53D-03 4 1 1 0
Virial theorem: -V/T = 1.960522
@ MULPOP Li 0.54; F -0.54;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.049422778 4.27D-02 -3.49D-03 4 1 1 0
Virial theorem: -V/T = 1.960445
@ MULPOP Li 0.53; F -0.53;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.050187268 1.16D-02 -7.64D-04 4 1 1 0
Virial theorem: -V/T = 1.960618
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 7 -106.050241277 3.34D-03 -5.40D-05 4 1 1 0
Virial theorem: -V/T = 1.960709
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 8 -106.050244222 7.09D-04 -2.95D-06 4 1 1 0
Virial theorem: -V/T = 1.960711
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 9 -106.050244301 6.05D-05 -7.91D-08 4 1 1 0
Virial theorem: -V/T = 1.960706
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 10 -106.050244302 1.24D-05 -5.79D-10 4 1 1 0
Virial theorem: -V/T = 1.960707
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 11 -106.050244302 2.42D-06 -2.93D-11 4 1 1 0
Virial theorem: -V/T = 1.960707
@ MULPOP Li 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 12 -106.050244302 7.75D-07 -1.11D-12 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.050244302041 7.75D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.12066831 -2.65498242 -1.34961404 -0.38868305 0.02001560
0.07949807 0.15444540 0.35103404 0.37764360 0.47205104
0.78219779 2.01533981 2.52190457 4.02113976 4.40256424
8.20377680
2 B1 -0.62399209 0.05387022 0.25233173 0.43068132 1.80089243
3.91578198
3 B2 -0.62399209 0.05387022 0.25233173 0.43068132 1.80089243
3.91578198
4 A2 0.37764360 4.02113976
E(LUMO) : 0.02001560 au (symmetry 1)
- E(HOMO) : -0.38868305 au (symmetry 1)
------------------------------------------
gap : 0.40869865 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.036 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.050244302041
@ Nuclear repulsion: 16.875000000000
@ Electronic energy: -122.925244302041
@ Final gradient norm: 0.000000774799
Date and time (Linux) : Wed Oct 9 16:44:27 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 Li :s -0.0006 -0.8780 0.4629 -0.6488 0.1664 -0.2557 0.0746
2 Li :s -0.0020 0.0228 0.0629 -0.4415 0.0342 -0.3510 0.7054
3 Li :s 0.0002 0.0059 0.0172 -0.1551 -0.9399 0.8154 -1.3923
4 Li :pz -0.0005 -0.0063 -0.0721 0.2212 0.0037 -0.2555 -0.7439
5 Li :pz 0.0002 0.0039 0.0247 -0.1472 0.5897 0.9353 0.4435
6 Li :dxx 0.0004 -0.0060 -0.0246 0.1205 0.0256 0.0523 0.2257
7 Li :dyy 0.0004 -0.0060 -0.0246 0.1205 0.0256 0.0523 0.2257
8 Li :dzz 0.0003 -0.0054 -0.0258 0.0593 0.0361 -0.0758 0.2376
9 F :s -1.0011 0.0045 -0.0006 0.0331 -0.0104 -0.0002 -0.0177
10 F :s -0.0076 -0.2858 -0.9488 0.2365 -0.0153 -0.0552 -0.0638
11 F :s 0.0040 0.1002 -0.0191 -0.1113 0.1102 0.0385 0.2830
12 F :pz 0.0009 0.1912 -0.0600 -1.0760 0.1401 -0.1907 -0.0597
13 F :pz -0.0006 -0.0813 0.0057 0.0442 -0.0338 0.0369 -0.1733
14 F :dxx 0.0011 0.0021 -0.0067 0.0118 -0.0059 0.0029 -0.0024
15 F :dyy 0.0011 0.0021 -0.0067 0.0118 -0.0059 0.0029 -0.0024
16 F :dzz 0.0007 -0.0149 -0.0046 0.0146 0.0020 -0.0017 -0.0033
Orbital 8 9 10 11 12 13 14
1 Li :s 0.4734 0.0000 0.3410 -1.6193 0.9207 2.0427 0.0000
2 Li :s 0.7316 0.0000 0.7735 -5.2417 1.9095 4.3940 0.0000
3 Li :s -0.6389 0.0000 -0.5624 -0.0980 0.0134 -0.4582 0.0000
4 Li :pz 0.8952 -0.0000 1.2606 -0.6084 -0.6006 0.8242 0.0000
5 Li :pz -0.4936 0.0000 -0.4520 0.2435 0.1203 -0.3079 -0.0000
6 Li :dxx 0.2375 -0.4995 -0.1956 1.3364 -0.3721 -0.8122 0.0421
7 Li :dyy 0.2375 0.4995 -0.1956 1.3364 -0.3721 -0.8122 -0.0421
8 Li :dzz -0.3101 -0.0000 0.7067 1.1769 -0.8351 -0.7597 -0.0000
9 F :s -0.0187 -0.0000 0.0471 -0.0018 -0.2055 0.7268 -0.0000
10 F :s -0.2804 -0.0000 -0.1078 0.1431 -0.9192 2.8570 -0.0000
11 F :s -0.1425 0.0000 -1.0606 0.8155 1.2551 -4.9460 -0.0000
12 F :pz 0.2365 -0.0000 -0.1612 -0.1371 -1.2702 -0.3359 -0.0000
13 F :pz 0.0135 0.0000 -0.3214 -0.0267 2.2379 0.9798 0.0000
14 F :dxx -0.0039 -0.0065 0.0142 -0.0030 -0.0720 0.0912 -0.5012
15 F :dyy -0.0039 0.0065 0.0142 -0.0030 -0.0720 0.0912 0.5012
16 F :dzz -0.0084 0.0000 0.0160 0.0077 0.0053 0.2427 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1417 0.1679 1.2825 0.7989 -0.7393 0.1300
2 Li :px 0.0383 -1.0915 -0.6951 -0.3096 0.2493 -0.0696
3 Li :dxz -0.0094 0.0792 -0.3140 1.1265 -0.4432 -0.0110
4 F :px -0.9041 0.0850 -0.2442 -0.2522 -1.4171 0.0789
5 F :px -0.0505 -0.0349 -0.1520 -0.5011 2.1801 -0.1011
6 F :dxz 0.0299 -0.0014 0.0015 0.0159 0.0169 1.0027
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1417 0.1679 1.2825 0.7989 -0.7393 0.1300
2 Li :py 0.0383 -1.0915 -0.6951 -0.3096 0.2493 -0.0696
3 Li :dyz -0.0094 0.0792 -0.3140 1.1265 -0.4432 -0.0110
4 F :py -0.9041 0.0850 -0.2442 -0.2522 -1.4171 0.0789
5 F :py -0.0505 -0.0349 -0.1520 -0.5011 2.1801 -0.1011
6 F :dyz 0.0299 -0.0014 0.0015 0.0159 0.0169 1.0027
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9990 -0.0843
2 F :dxy -0.0131 1.0025
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:44:27 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1207
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.6550
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster MP2 energy : -106.2540375345906085
Iter. 1: Coupled cluster CC2 energy : -106.2531843254714516
Iter. 2: Coupled cluster CC2 energy : -106.2601801674567810
Iter. 3: Coupled cluster CC2 energy : -106.2645050277790233
Iter. 4: Coupled cluster CC2 energy : -106.2671948432507776
Iter. 5: Coupled cluster CC2 energy : -106.2683716369848241
Iter. 6: Coupled cluster CC2 energy : -106.2687267333734837
Iter. 7: Coupled cluster CC2 energy : -106.2690815665521455
Iter. 8: Coupled cluster CC2 energy : -106.2691310771704281
Iter. 9: Coupled cluster CC2 energy : -106.2691367472311299
Iter. 10: Coupled cluster CC2 energy : -106.2691069729504534
Iter. 11: Coupled cluster CC2 energy : -106.2690965773203544
Iter. 12: Coupled cluster CC2 energy : -106.2690882254904068
Iter. 13: Coupled cluster CC2 energy : -106.2690877940122931
Iter. 14: Coupled cluster CC2 energy : -106.2690846428605198
Iter. 15: Coupled cluster CC2 energy : -106.2690837389352225
Iter. 16: Coupled cluster CC2 energy : -106.2690825231436520
Iter. 17: Coupled cluster CC2 energy : -106.2690825556942258
Iter. 18: Coupled cluster CC2 energy : -106.2690824988519580
Iter. 19: Coupled cluster CC2 energy : -106.2690823421784643
Iter. 20: Coupled cluster CC2 energy : -106.2690820536893881
Iter. 21: Coupled cluster CC2 energy : -106.2690819458567262
Iter. 22: Coupled cluster CC2 energy : -106.2690819281390304
Iter. 23: Coupled cluster CC2 energy : -106.2690819233664143
CC2 energy converged to within 0.10D-07 is -106.269081923366
Final 2-norm of the CC vector function: 7.87687860D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0502443020
Total MP2 energy: -106.2540375346
Total CC2 energy: -106.2690819234
+--------------------------------------------+
! 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: 1334
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0956934803 2.6039520586
2 0.1707261127 4.6456938463
3 0.2202568831 5.9934946698
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.173388443075083
@@ 1 2 -106.098355810704518
@@ 1 3 -106.048825040307690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6971 %
Double Excitation Contribution : 15.3029 %
||T1||/||T2|| : 2.3526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.835478 |
| 1 1 | 3 2 | 15 | | -0.338835 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.217883 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.158428 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.162065 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.097260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.184062
Printed all double excitations greater than 0.078238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0004 %
Double Excitation Contribution : 12.9996 %
||T1||/||T2|| : 2.5870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.905255 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.192462 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.174823 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | -0.087549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.186548
Printed all double excitations greater than 0.072110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6988 %
Double Excitation Contribution : 15.3012 %
||T1||/||T2|| : 2.3527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.338735 |
| 1 1 | 3 2 | 15 | | 0.849713 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.123090 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.191905 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.159352 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.099226 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.115186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.184064
Printed all double excitations greater than 0.078234
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0883111544 2.4030687512
2 0.1691412959 4.6025687884
3 0.2204899963 5.9998380042
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.180770769009996
@@ 1 2 -106.099940627469209
@@ 1 3 -106.048591927052442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7544 %
Double Excitation Contribution (+/-): 0.5953 % / 1.6503 %
||T1||/||T2|| : 6.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.864993 |
| 1 1 | 2 2 | 14 | | -0.258584 |
| 1 1 | 3 2 | 15 | | -0.389949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.051127 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.051790 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.035566 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.035566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197742
Printed all double excitations greater than 0.029971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5778 %
Double Excitation Contribution (+/-): 0.7181 % / 3.7041 %
||T1||/||T2|| : 4.6490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.210338 |
| 1 1 | 2 2 | 14 | | 0.934249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.139836 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.047194 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.059447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8542 %
Double Excitation Contribution (+/-): 0.7882 % / 4.3576 %
||T1||/||T2|| : 4.2934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.373069 |
| 1 1 | 3 2 | 15 | | 0.893644 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.049111 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.138103 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.076812 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.052120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.194786
Printed all double excitations greater than 0.045369
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1559940202 4.2448132195
2 0.2778307778 7.5601600394
3 0.3411510166 9.2831913858
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.113087903116863
@@ 2 2 -105.991251145589786
@@ 2 3 -105.927930906784354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4914 %
Double Excitation Contribution : 16.5086 %
||T1||/||T2|| : 2.2489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.881645 |
| 2 1 | 2 2 | 7 | | -0.231452 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.252470 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.182832 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.087390 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.107592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.182747
Printed all double excitations greater than 0.081261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0085 %
Double Excitation Contribution : 13.9915 %
||T1||/||T2|| : 2.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.215951 |
| 2 1 | 2 2 | 7 | | 0.899866 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.218144 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.141846 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.111303 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095520 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.079027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.185482
Printed all double excitations greater than 0.074810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9225 %
Double Excitation Contribution : 13.0775 %
||T1||/||T2|| : 2.5781
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 | 11 | | 0.848612 |
| 1 2 | 2 1 | 12 | | -0.198288 |
| 1 2 | 3 1 | 13 | | -0.317854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.089383 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.211791 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.123947 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.093429 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.093031 |
| 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.072516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.186465
Printed all double excitations greater than 0.072326
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 11
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1570944495 4.2747574218
2 0.2756409406 7.5005715395
3 0.3387791937 9.2186508019
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.111987473897415
@@ 2 2 -105.993440982735052
@@ 2 3 -105.930302729675390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0787 %
Double Excitation Contribution (+/-): 0.7265 % / 4.1948 %
||T1||/||T2|| : 4.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.936766 |
| 2 1 | 2 2 | 7 | | -0.258166 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.123084 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.090102 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.047289 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.058611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9286 %
Double Excitation Contribution (+/-): 0.5978 % / 3.4736 %
||T1||/||T2|| : 4.8540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.237039 |
| 2 1 | 2 2 | 7 | | 0.947031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.103766 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.071316 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.042271 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.052029 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.043896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195886
Printed all double excitations greater than 0.040356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2193 %
Double Excitation Contribution (+/-): 0.8865 % / 2.8942 %
||T1||/||T2|| : 5.0448
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 | 11 | | 0.875213 |
| 1 2 | 2 1 | 12 | | -0.251951 |
| 1 2 | 3 1 | 13 | | -0.340774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.039739 |
| 2 1 1 1 | 3 5 1 2 | 3 17 | (+) 387 | -0.042650 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.093166 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.059665 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.042791 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.048639 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.046246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038888
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1559940202 4.2448132195
2 0.2778307778 7.5601600394
3 0.3411510166 9.2831913858
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.113087903116863
@@ 3 2 -105.991251145589786
@@ 3 3 -105.927930906784354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4914 %
Double Excitation Contribution : 16.5086 %
||T1||/||T2|| : 2.2489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.881645 |
| 3 1 | 2 2 | 7 | | -0.231452 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.252470 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.182832 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.087390 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.107592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.182747
Printed all double excitations greater than 0.081261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0085 %
Double Excitation Contribution : 13.9915 %
||T1||/||T2|| : 2.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.215951 |
| 3 1 | 2 2 | 7 | | 0.899866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.218144 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.141846 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.111303 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095520 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.079027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.185482
Printed all double excitations greater than 0.074810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9225 %
Double Excitation Contribution : 13.0775 %
||T1||/||T2|| : 2.5781
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 | 13 | | 0.848612 |
| 1 3 | 2 1 | 14 | | -0.198288 |
| 1 3 | 3 1 | 15 | | -0.317854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.072516 |
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.089383 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.211791 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.123947 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.093429 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.093031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.186465
Printed all double excitations greater than 0.072326
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1570944495 4.2747574218
2 0.2756409406 7.5005715395
3 0.3387791937 9.2186508019
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.111987473897400
@@ 3 2 -105.993440982735052
@@ 3 3 -105.930302729675390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0787 %
Double Excitation Contribution (+/-): 0.7265 % / 4.1948 %
||T1||/||T2|| : 4.3954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.936766 |
| 3 1 | 2 2 | 7 | | -0.258166 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.123084 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.090102 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.047289 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.058611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9286 %
Double Excitation Contribution (+/-): 0.5978 % / 3.4736 %
||T1||/||T2|| : 4.8540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.237039 |
| 3 1 | 2 2 | 7 | | 0.947031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.103766 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.071316 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.042271 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.052029 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.043896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195886
Printed all double excitations greater than 0.040356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2193 %
Double Excitation Contribution (+/-): 0.8865 % / 2.8942 %
||T1||/||T2|| : 5.0448
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 | 13 | | 0.875213 |
| 1 3 | 2 1 | 14 | | -0.251951 |
| 1 3 | 3 1 | 15 | | -0.340774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.039739 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.093166 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.059665 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.042791 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.048639 |
| 1 1 3 1 | 11 7 1 2 | 23 19 | (+) 455 | -0.042650 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.046246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038888
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3938536872 10.7173040042
2 0.3968636709 10.7992098267
3 0.3982222421 10.8361784310
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.875228236191788
@@ 4 2 -105.872218252508418
@@ 4 3 -105.870859681255425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8389 %
Double Excitation Contribution : 13.1611 %
||T1||/||T2|| : 2.5687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.921303 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.073562 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.216127 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.151690 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.094180 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.090308 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.073562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.186375
Printed all double excitations greater than 0.072556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9293 %
Double Excitation Contribution : 14.0707 %
||T1||/||T2|| : 2.4712
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 | 10 | | 0.631603 |
| 3 2 | 1 1 | 5 | | 0.631603 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.154932 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.109405 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.154932 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.109405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.185396
Printed all double excitations greater than 0.075022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0450 %
Double Excitation Contribution : 13.9550 %
||T1||/||T2|| : 2.4831
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 | 10 | | -0.638048 |
| 3 2 | 1 1 | 5 | | 0.638048 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.156671 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.110617 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.156671 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.110617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.185521
Printed all double excitations greater than 0.074713
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3946295535 10.7384164016
2 0.3968222147 10.7980817467
3 0.3981902293 10.8353073193
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.874452369840498
@@ 4 2 -105.872259708687267
@@ 4 3 -105.870891694022845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6091 %
Double Excitation Contribution (+/-): 1.8035 % / 3.5874 %
||T1||/||T2|| : 4.1893
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 | 10 | | -0.523142 |
| 3 2 | 1 1 | 5 | | -0.523142 |
| 4 1 | 1 2 | 3 | | 0.594429 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.056844 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.064090 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.066177 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.046909 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.056844 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.064090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.194534
Printed all double excitations greater than 0.046437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8592 %
Double Excitation Contribution (+/-): 1.5891 % / 3.5517 %
||T1||/||T2|| : 4.2956
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 | 10 | | 0.489280 |
| 3 2 | 1 1 | 5 | | 0.489280 |
| 4 1 | 1 2 | 3 | | 0.663067 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.051925 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.059483 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.074095 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.052430 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.051925 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.059483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194791
Printed all double excitations greater than 0.045347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7180 %
Double Excitation Contribution (+/-): 2.5045 % / 3.7775 %
||T1||/||T2|| : 3.8624
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 | 10 | | -0.665452 |
| 3 2 | 1 1 | 5 | | 0.665452 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.071991 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.081684 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.051236 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.057669 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.071991 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.081684 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.051236 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.057669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193616
Printed all double excitations greater than 0.050128
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -106.2690819233664143
Iter. 1: Coupled cluster CCSD energy : -106.2489449823399639
Iter. 2: Coupled cluster CCSD energy : -106.2543393391013211
Iter. 3: Coupled cluster CCSD energy : -106.2559801848012597
Iter. 4: Coupled cluster CCSD energy : -106.2548504149950332
Iter. 5: Coupled cluster CCSD energy : -106.2538662963276295
Iter. 6: Coupled cluster CCSD energy : -106.2538017989069488
Iter. 7: Coupled cluster CCSD energy : -106.2537638166511869
Iter. 8: Coupled cluster CCSD energy : -106.2537859344600122
Iter. 9: Coupled cluster CCSD energy : -106.2538007918493577
Iter. 10: Coupled cluster CCSD energy : -106.2537937513510542
Iter. 11: Coupled cluster CCSD energy : -106.2537962720265767
Iter. 12: Coupled cluster CCSD energy : -106.2537963461741413
Iter. 13: Coupled cluster CCSD energy : -106.2537960800749630
Iter. 14: Coupled cluster CCSD energy : -106.2537957800474544
Iter. 15: Coupled cluster CCSD energy : -106.2537957141616545
Iter. 16: Coupled cluster CCSD energy : -106.2537956193780673
Iter. 17: Coupled cluster CCSD energy : -106.2537956324493251
Iter. 18: Coupled cluster CCSD energy : -106.2537956147116063
Iter. 19: Coupled cluster CCSD energy : -106.2537956092044880
CCSD energy converged to within 0.10D-07 is -106.253795609204
Final 2-norm of the CC vector function: 1.86952618D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0502443020
Total RSTAR energy: -106.2690819234
Total CCSD energy: -106.2537956092
+--------------------------------------------+
! 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: 1334
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 0.1251118107 3.4044655494
2 0.2094469452 5.6993412973
3 0.2659453693 7.2367416227
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.128683798531753
@@ 1 2 -106.044348664008126
@@ 1 3 -105.987850239911197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6262 %
Double Excitation Contribution : 7.3738 %
||T1||/||T2|| : 3.5442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.820583 |
| 1 1 | 2 2 | 14 | | -0.257258 |
| 1 1 | 3 2 | 15 | | -0.396269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.102016 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.115494 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.105089 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.060213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192485
Printed all double excitations greater than 0.054309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0913 %
Double Excitation Contribution : 5.9087 %
||T1||/||T2|| : 3.9905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.225181 |
| 1 1 | 2 2 | 14 | | 0.904725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.079647 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.099964 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | -0.056600 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.064320 |
| 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.055524 |
| 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.049216 |
| 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.050246 |
| 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.049216 |
| 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.050246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.194001
Printed all double excitations greater than 0.048615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6528 %
Double Excitation Contribution : 6.3472 %
||T1||/||T2|| : 3.8412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.437108 |
| 1 1 | 3 2 | 15 | | 0.855783 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.054049 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.080156 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.094824 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.057505 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.074151 |
| 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.052893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.193549
Printed all double excitations greater than 0.050387
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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 0.0964809874 2.6253812181
2 0.2004168363 5.4536195346
3 0.2622230006 7.1354508177
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.157314621768109
@@ 1 2 -106.053378772908090
@@ 1 3 -105.991572608615229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5760 %
Double Excitation Contribution (+/-): 0.3392 % / 1.0848 %
||T1||/||T2|| : 8.3202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.819660 |
| 1 1 | 2 2 | 14 | | -0.347554 |
| 1 1 | 3 2 | 15 | | -0.423858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.035069 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.026124 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.026124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0811 %
Double Excitation Contribution (+/-): 0.3425 % / 1.5763 %
||T1||/||T2|| : 7.1494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.282616 |
| 1 1 | 2 2 | 14 | | 0.895673 |
| 1 1 | 3 2 | 15 | | -0.228533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.066379 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.036148 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.041091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.198072
Printed all double excitations greater than 0.027705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9139 %
Double Excitation Contribution (+/-): 0.3559 % / 1.7301 %
||T1||/||T2|| : 6.8511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.480164 |
| 1 1 | 3 2 | 15 | | 0.854419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.032691 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.065861 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.041063 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.035216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028886
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.1946783782 5.2974681463
2 0.3044525368 8.2845749520
3 0.3674173948 9.9979358949
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.059117231016145
@@ 2 2 -105.949343072424696
@@ 2 3 -105.886378214419935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2139 %
Double Excitation Contribution : 6.7861 %
||T1||/||T2|| : 3.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.895123 |
| 2 1 | 2 2 | 7 | | -0.343953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.052652 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.110541 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.099432 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.054699 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.072425 |
| 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.054122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193095
Printed all double excitations greater than 0.052100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3332 %
Double Excitation Contribution : 6.6668 %
||T1||/||T2|| : 3.7416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.350209 |
| 2 1 | 2 2 | 7 | | 0.895573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.111608 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.092991 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.065149 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.072989 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.062667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.193218
Printed all double excitations greater than 0.051640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8092 %
Double Excitation Contribution : 6.1908 %
||T1||/||T2|| : 3.8927
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 | 11 | | 0.816072 |
| 1 2 | 2 1 | 12 | | -0.343642 |
| 1 2 | 3 1 | 13 | | -0.373138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.065512 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.054491 |
| 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.050951 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.093993 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.070986 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.053714 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.053442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193710
Printed all double excitations greater than 0.049763
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.1914811253 5.2104664685
2 0.2996804178 8.1547189895
3 0.3597859761 9.7902744280
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.062314483939375
@@ 2 2 -105.954115191384773
@@ 2 3 -105.894009633140172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9997 %
Double Excitation Contribution (+/-): 0.3174 % / 1.6828 %
||T1||/||T2|| : 6.9995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.904916 |
| 2 1 | 2 2 | 7 | | -0.380707 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.053191 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.048268 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.037289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197990
Printed all double excitations greater than 0.028286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0237 %
Double Excitation Contribution (+/-): 0.3058 % / 1.6705 %
||T1||/||T2|| : 7.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.387060 |
| 2 1 | 2 2 | 7 | | 0.906314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.053776 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.046202 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.037044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3705 %
Double Excitation Contribution (+/-): 0.3137 % / 1.3159 %
||T1||/||T2|| : 7.7696
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 | 11 | | 0.814586 |
| 1 2 | 2 1 | 12 | | -0.383188 |
| 1 2 | 3 1 | 13 | | -0.387896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.028347 |
| 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.025854 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.038408 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.031154 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.029065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025531
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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 0.1946783782 5.2974681463
2 0.3044525368 8.2845749520
3 0.3674173948 9.9979358949
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.059117231016145
@@ 3 2 -105.949343072424696
@@ 3 3 -105.886378214419935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2139 %
Double Excitation Contribution : 6.7861 %
||T1||/||T2|| : 3.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.895123 |
| 3 1 | 2 2 | 7 | | -0.343953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.052652 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.110541 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.099432 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.054699 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.072425 |
| 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.054122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193095
Printed all double excitations greater than 0.052100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3332 %
Double Excitation Contribution : 6.6668 %
||T1||/||T2|| : 3.7416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.350209 |
| 3 1 | 2 2 | 7 | | 0.895573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.111608 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.092991 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.065149 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.072989 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.062667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.193218
Printed all double excitations greater than 0.051640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8092 %
Double Excitation Contribution : 6.1908 %
||T1||/||T2|| : 3.8927
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 | 13 | | 0.816072 |
| 1 3 | 2 1 | 14 | | -0.343642 |
| 1 3 | 3 1 | 15 | | -0.373138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.065512 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.054491 |
| 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.050951 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.093993 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.070986 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.053714 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.053442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193710
Printed all double excitations greater than 0.049763
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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 0.1914811253 5.2104664685
2 0.2996804178 8.1547189895
3 0.3597859761 9.7902744280
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.062314483939375
@@ 3 2 -105.954115191384773
@@ 3 3 -105.894009633140186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9997 %
Double Excitation Contribution (+/-): 0.3174 % / 1.6828 %
||T1||/||T2|| : 6.9995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.904916 |
| 3 1 | 2 2 | 7 | | -0.380707 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.053191 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.048268 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.037289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197990
Printed all double excitations greater than 0.028286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0237 %
Double Excitation Contribution (+/-): 0.3058 % / 1.6705 %
||T1||/||T2|| : 7.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.387060 |
| 3 1 | 2 2 | 7 | | 0.906314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.053776 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.046202 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.037044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3705 %
Double Excitation Contribution (+/-): 0.3137 % / 1.3159 %
||T1||/||T2|| : 7.7696
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 | 13 | | 0.814586 |
| 1 3 | 2 1 | 14 | | -0.383188 |
| 1 3 | 3 1 | 15 | | -0.387896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.028347 |
| 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.025854 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.038408 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.031154 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.029065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025531
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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 0.4178322227 11.3697931465
2 0.4503483031 12.2546007042
3 0.4520374213 12.3005639490
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.835963386528320
@@ 4 2 -105.803447306093943
@@ 4 3 -105.801758187878889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3918 %
Double Excitation Contribution : 6.6082 %
||T1||/||T2|| : 3.7594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.965430 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 2 1 | 4 7 | 664 | 0.057114 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.056315 |
| 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | 0.054186 |
| 4 1 1 1 | 1 8 2 1 | 3 8 | 677 | 0.056967 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.113507 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.099143 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.060138 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.074782 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.056315 |
| 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | 0.054186 |
| 2 1 3 1 | 3 7 1 1 | 12 7 | 672 | 0.056967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.193279
Printed all double excitations greater than 0.051413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6653 %
Double Excitation Contribution : 5.3347 %
||T1||/||T2|| : 4.2125
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 | 10 | | 0.641150 |
| 2 3 | 2 1 | 11 | | -0.233282 |
| 3 2 | 1 1 | 5 | | 0.641150 |
| 3 2 | 2 1 | 6 | | -0.233282 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.059798 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.053461 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.059798 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.053461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194592
Printed all double excitations greater than 0.046194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8463 %
Double Excitation Contribution : 5.1537 %
||T1||/||T2|| : 4.2899
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 | 10 | | -0.642425 |
| 2 3 | 2 1 | 11 | | 0.232663 |
| 3 2 | 1 1 | 5 | | 0.642425 |
| 3 2 | 2 1 | 6 | | -0.232663 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.060019 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.053626 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.060019 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.053626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045404
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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 0.4186549500 11.3921806949
2 0.4463316723 12.1453026191
3 0.4514574840 12.2847830505
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.835140659240892
@@ 4 2 -105.807463936937523
@@ 4 3 -105.802338125244148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9979 %
Double Excitation Contribution (+/-): 0.3160 % / 1.6861 %
||T1||/||T2|| : 6.9963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.988323 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 7 2 1 | 4 7 | (-) 664 | -0.028858 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.029533 |
| 4 1 1 1 | 1 8 2 1 | 3 8 | (-) 677 | -0.029347 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.056775 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.049887 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.029799 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.038665 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.029533 |
| 2 1 3 1 | 3 7 1 1 | 12 7 | (-) 672 | -0.029347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197988
Printed all double excitations greater than 0.028299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1300 %
Double Excitation Contribution (+/-): 0.5761 % / 1.2939 %
||T1||/||T2|| : 7.2441
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 | 10 | | -0.639373 |
| 2 3 | 2 1 | 11 | | 0.264214 |
| 3 2 | 1 1 | 5 | | -0.639373 |
| 3 2 | 2 1 | 6 | | 0.264214 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.030294 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.030294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0667 %
Double Excitation Contribution (+/-): 0.5888 % / 1.3445 %
||T1||/||T2|| : 7.1222
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 | 10 | | -0.651496 |
| 2 3 | 2 1 | 11 | | 0.240449 |
| 3 2 | 1 1 | 5 | | 0.651496 |
| 3 2 | 2 1 | 6 | | -0.240449 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.030733 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.030733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027808
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 34
Number of t2 amplitudes : 1300
Total number of amplitudes in ccsd : 1334
Iter. 1: Coupled cluster RSTAR energy : -106.2537956092044880
Iter. 1: Coupled cluster CC3 energy : -106.2621395929361796
Iter. 2: Coupled cluster CC3 energy : -106.2605451204206872
Iter. 3: Coupled cluster CC3 energy : -106.2610042457975226
Iter. 4: Coupled cluster CC3 energy : -106.2612469743043704
Iter. 5: Coupled cluster CC3 energy : -106.2613666347496064
Iter. 6: Coupled cluster CC3 energy : -106.2614141046182397
Iter. 7: Coupled cluster CC3 energy : -106.2614182242576817
Iter. 8: Coupled cluster CC3 energy : -106.2614225619137187
Iter. 9: Coupled cluster CC3 energy : -106.2614216559567666
Iter. 10: Coupled cluster CC3 energy : -106.2614225453325787
Iter. 11: Coupled cluster CC3 energy : -106.2614226870368270
Iter. 12: Coupled cluster CC3 energy : -106.2614227885427312
Iter. 13: Coupled cluster CC3 energy : -106.2614228762439978
Iter. 14: Coupled cluster CC3 energy : -106.2614229652669735
Iter. 15: Coupled cluster CC3 energy : -106.2614229980465126
Iter. 16: Coupled cluster CC3 energy : -106.2614230178284060
Iter. 17: Coupled cluster CC3 energy : -106.2614230153128148
CC3 energy converged to within 0.10D-07 is -106.261423015313
Final 2-norm of the CC vector function: 8.73455306D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0502443020
Total RSTAR energy: -106.2537956092
Total CC3 energy: -106.2614230153
+--------------------------------------------+
! 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: 1334
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= 0.265945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1173551224 3.1933953233
2 0.2045607626 5.5663815058
3 0.2594231654 7.0592634267
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.144067892961061
@@ 1 2 -106.056862252696533
@@ 1 3 -106.001999849909708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7224 %
Double Excitation Contribution : 17.2776 %
||T1||/||T2|| : 2.1881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.784747 |
| 1 1 | 2 2 | 14 | | -0.217639 |
| 1 1 | 3 2 | 15 | | -0.375891 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.193999 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.194134 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.189829 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.085739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.181904
Printed all double excitations greater than 0.083133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8027 %
Double Excitation Contribution : 13.1973 %
||T1||/||T2|| : 2.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.876568 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.161909 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.170910 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.085245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.186336
Printed all double excitations greater than 0.072656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8292 %
Double Excitation Contribution : 14.1708 %
||T1||/||T2|| : 2.4611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.409270 |
| 1 1 | 3 2 | 15 | | 0.823709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.110213 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.079488 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.144140 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.161701 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.105251 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.098195 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.077958 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.077958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.185288
Printed all double excitations greater than 0.075288
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= 0.259423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117435 3.195582
2 0.204618 5.567927
3 0.259490 7.061072
Converged root to diff. -0.000066 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.001933379626280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7906 %
Double Excitation Contribution : 17.2094 %
||T1||/||T2|| : 2.1933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.785005 |
| 1 1 | 2 2 | 14 | | -0.217916 |
| 1 1 | 3 2 | 15 | | -0.376058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.193449 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.193704 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.189373 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.085587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.181979
Printed all double excitations greater than 0.082968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8506 %
Double Excitation Contribution : 13.1494 %
||T1||/||T2|| : 2.5700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.876773 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.161432 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.170538 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.085166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.186387
Printed all double excitations greater than 0.072524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8782 %
Double Excitation Contribution : 14.1218 %
||T1||/||T2|| : 2.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.409500 |
| 1 1 | 3 2 | 15 | | 0.823889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.109870 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.079275 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.143815 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.161371 |
| 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.105033 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.098102 |
| 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.077814 |
| 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.077814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.185341
Printed all double excitations greater than 0.075158
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= 0.204618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118081 3.213134
2 0.205075 5.580367
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= 0.205075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118073 3.212938
2 0.205071 5.580268
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.056351933826917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3303 %
Double Excitation Contribution : 16.6697 %
||T1||/||T2|| : 2.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.787079 |
| 1 1 | 2 2 | 14 | | -0.220052 |
| 1 1 | 3 2 | 15 | | -0.377251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.189057 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.190287 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.185708 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.084316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.182571
Printed all double excitations greater than 0.081657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2342 %
Double Excitation Contribution : 12.7658 %
||T1||/||T2|| : 2.6141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 14 | | 0.878362 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.157547 |
| 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.167464 |
| 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.084554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9119
Printed all single excitations greater than 0.186799
Printed all double excitations greater than 0.071458
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118972 3.237387
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118960 3.237067
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.142462973184834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0725 %
Double Excitation Contribution : 15.9275 %
||T1||/||T2|| : 2.2975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.789748 |
| 1 1 | 2 2 | 14 | | -0.222976 |
| 1 1 | 3 2 | 15 | | -0.379228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.182906 |
| 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.185404 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.180610 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.082550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.183382
Printed all double excitations greater than 0.079819
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2634
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= 0.262223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1018905593 2.7725831567
2 0.1992874779 5.4228881299
3 0.2574239343 7.0048615812
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.159532456005707
@@ 1 2 -106.062135537392294
@@ 1 3 -106.003999081009539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4702 %
Double Excitation Contribution (+/-): 0.5962 % / 1.9336 %
||T1||/||T2|| : 6.2072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.823993 |
| 1 1 | 2 2 | 14 | | -0.326635 |
| 1 1 | 3 2 | 15 | | -0.419821 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.043235 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.053153 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.039196 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.039196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197454
Printed all double excitations greater than 0.031811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2972 %
Double Excitation Contribution (+/-): 0.6998 % / 4.0030 %
||T1||/||T2|| : 4.5016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.255314 |
| 1 1 | 2 2 | 14 | | 0.900069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.133967 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.069639 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.061359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.195241
Printed all double excitations greater than 0.043372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8458 %
Double Excitation Contribution (+/-): 0.7817 % / 4.3724 %
||T1||/||T2|| : 4.2897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.452988 |
| 1 1 | 3 2 | 15 | | 0.853533 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.056117 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.131715 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.075278 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.048964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045406
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= 0.257424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101897 2.772746
2 0.199319 5.423757
3 0.257469 7.006100
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.003953566360451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4748 %
Double Excitation Contribution (+/-): 0.5951 % / 1.9301 %
||T1||/||T2|| : 6.2129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.823970 |
| 1 1 | 2 2 | 14 | | -0.326723 |
| 1 1 | 3 2 | 15 | | -0.419848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.043135 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.053094 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.039151 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.039151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.031782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3118 %
Double Excitation Contribution (+/-): 0.6979 % / 3.9903 %
||T1||/||T2|| : 4.5089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.255438 |
| 1 1 | 2 2 | 14 | | 0.900066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.133671 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.069514 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.061289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.195256
Printed all double excitations greater than 0.043304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8613 %
Double Excitation Contribution (+/-): 0.7795 % / 4.3591 %
||T1||/||T2|| : 4.2966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.453129 |
| 1 1 | 3 2 | 15 | | 0.853540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.056031 |
| 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.131448 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.075135 |
| 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.048920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194794
Printed all double excitations greater than 0.045337
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= 0.199319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101927 2.773577
2 0.199674 5.433403
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= 0.199674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101930 2.773653
2 0.199677 5.433482
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.061746226752931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5295 %
Double Excitation Contribution (+/-): 0.5820 % / 1.8885 %
||T1||/||T2|| : 6.2831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.823764 |
| 1 1 | 2 2 | 14 | | -0.327727 |
| 1 1 | 3 2 | 15 | | -0.420065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.041997 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.052406 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.038597 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.038597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197514
Printed all double excitations greater than 0.031436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4798 %
Double Excitation Contribution (+/-): 0.6774 % / 3.8428 %
||T1||/||T2|| : 4.5960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.256898 |
| 1 1 | 2 2 | 14 | | 0.899985 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.130191 |
| 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.067919 |
| 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.060545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.195428
Printed all double excitations greater than 0.042521
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101992 2.775346
Converged root to diff. -0.000062 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.159430909073166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6103 %
Double Excitation Contribution (+/-): 0.5631 % / 1.8266 %
||T1||/||T2|| : 6.3911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 13 | | 0.823480 |
| 1 1 | 2 2 | 14 | | -0.329063 |
| 1 1 | 3 2 | 15 | | -0.420485 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040342 |
| 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.051346 |
| 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.037774 |
| 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.037774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.030918
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.367417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1891684300 5.1475348278
2 0.3011612887 8.1950155371
3 0.3637986328 9.8994643721
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.072254585360270
@@ 2 2 -105.960261726571133
@@ 2 3 -105.897624382515360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4237 %
Double Excitation Contribution : 16.5763 %
||T1||/||T2|| : 2.2434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.851032 |
| 2 1 | 2 2 | 7 | | -0.317295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.084772 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.082637 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.222369 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.176958 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.111833 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.100592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.182673
Printed all double excitations greater than 0.081428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2055 %
Double Excitation Contribution : 14.7945 %
||T1||/||T2|| : 2.3999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.311554 |
| 2 1 | 2 2 | 7 | | 0.865335 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.198793 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.152528 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.106782 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096403 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.088538 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.087582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.184614
Printed all double excitations greater than 0.076927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8207 %
Double Excitation Contribution : 14.1793 %
||T1||/||T2|| : 2.4602
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 | 11 | | 0.796085 |
| 1 2 | 2 1 | 12 | | -0.298579 |
| 1 2 | 3 1 | 13 | | -0.353514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.089932 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.193771 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.140422 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.105923 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.078718 |
| 1 1 2 1 | 3 6 1 2 | 13 18 | 421 | 0.077605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.185279
Printed all double excitations greater than 0.075311
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= 0.363799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189209 5.148630
2 0.301190 8.195785
3 0.363825 9.900176
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.897598245316161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4626 %
Double Excitation Contribution : 16.5374 %
||T1||/||T2|| : 2.2465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.851214 |
| 2 1 | 2 2 | 7 | | -0.317411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.084667 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.082531 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.221984 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.176708 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.111659 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.100528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.182716
Printed all double excitations greater than 0.081332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2339 %
Double Excitation Contribution : 14.7661 %
||T1||/||T2|| : 2.4026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.311721 |
| 2 1 | 2 2 | 7 | | 0.865437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.198553 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.152359 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.106692 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096352 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.088353 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.087516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.184644
Printed all double excitations greater than 0.076853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8521 %
Double Excitation Contribution : 14.1479 %
||T1||/||T2|| : 2.4634
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 | 11 | | 0.796224 |
| 1 2 | 2 1 | 12 | | -0.298622 |
| 1 2 | 3 1 | 13 | | -0.353590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.089870 |
| 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.193427 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.140184 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.105760 |
| 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.078650 |
| 1 1 2 1 | 3 6 1 2 | 13 18 | 421 | 0.077518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.185313
Printed all double excitations greater than 0.075227
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= 0.301190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189858 5.166311
2 0.301643 8.208133
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= 0.301643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189850 5.166078
2 0.301637 8.207974
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 -105.959785518194010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0978 %
Double Excitation Contribution : 15.9022 %
||T1||/||T2|| : 2.2997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.854141 |
| 2 1 | 2 2 | 7 | | -0.319280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.083023 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.080825 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.215597 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.172574 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.108470 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.099611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.183410
Printed all double excitations greater than 0.079755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6996 %
Double Excitation Contribution : 14.3004 %
||T1||/||T2|| : 2.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.314383 |
| 2 1 | 2 2 | 7 | | 0.867125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.194471 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.149604 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.105042 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095655 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.085244 |
| 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.086502 |
| 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.075656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.185148
Printed all double excitations greater than 0.075632
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190831 5.192784
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190822 5.192523
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.070601318305847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0379 %
Double Excitation Contribution : 14.9621 %
||T1||/||T2|| : 2.3840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.858440 |
| 2 1 | 2 2 | 7 | | -0.321974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.080478 |
| 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.078200 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.205977 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.166269 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.103680 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.098085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.184432
Printed all double excitations greater than 0.077362
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.359786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1877241334 5.1082335200
2 0.2973391323 8.0910093691
3 0.3592847191 9.7766345312
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.073698881890977
@@ 2 2 -105.964083883033879
@@ 2 3 -105.902138296251223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7586 %
Double Excitation Contribution (+/-): 0.6862 % / 4.5552 %
||T1||/||T2|| : 4.2519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.897576 |
| 2 1 | 2 2 | 7 | | -0.358177 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.115677 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.092158 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.058350 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.053312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3344 %
Double Excitation Contribution (+/-): 0.6244 % / 4.0413 %
||T1||/||T2|| : 4.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.352050 |
| 2 1 | 2 2 | 7 | | 0.905188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.101354 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.078967 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.052703 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.049732 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.051432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5476 %
Double Excitation Contribution (+/-): 0.8656 % / 3.5869 %
||T1||/||T2|| : 4.6325
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 | 11 | | 0.821445 |
| 1 2 | 2 1 | 12 | | -0.342557 |
| 1 2 | 3 1 | 13 | | -0.378032 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.098388 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.068445 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.052786 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.047630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
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= 0.359285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187720 5.108119
2 0.297335 8.090908
3 0.359281 9.776529
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.902142178886123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7586 %
Double Excitation Contribution (+/-): 0.6862 % / 4.5552 %
||T1||/||T2|| : 4.2519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.897578 |
| 2 1 | 2 2 | 7 | | -0.358174 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.115678 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.092158 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.058351 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.053312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3344 %
Double Excitation Contribution (+/-): 0.6244 % / 4.0412 %
||T1||/||T2|| : 4.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.352043 |
| 2 1 | 2 2 | 7 | | 0.905191 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.101354 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.078967 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.052703 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.049732 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.051431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5476 %
Double Excitation Contribution (+/-): 0.8656 % / 3.5869 %
||T1||/||T2|| : 4.6325
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 | 11 | | 0.821445 |
| 1 2 | 2 1 | 12 | | -0.342557 |
| 1 2 | 3 1 | 13 | | -0.378033 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.098388 |
| 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.068445 |
| 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.052786 |
| 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.047630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
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= 0.297335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188286 5.123510
2 0.297764 8.102575
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= 0.297764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188289 5.123606
2 0.297767 8.102660
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.963655745398270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9912 %
Double Excitation Contribution (+/-): 0.6612 % / 4.3476 %
||T1||/||T2|| : 4.3548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.898167 |
| 2 1 | 2 2 | 7 | | -0.359729 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.111805 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.089599 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.056518 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.052733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194927
Printed all double excitations greater than 0.044761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5015 %
Double Excitation Contribution (+/-): 0.6047 % / 3.8938 %
||T1||/||T2|| : 4.6075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.354519 |
| 2 1 | 2 2 | 7 | | 0.905162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.099000 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.077377 |
| 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.051516 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.049326 |
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.049607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042419
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189107 5.145861
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189113 5.146034
Converged root to diff. -0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.072309723590394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3270 %
Double Excitation Contribution (+/-): 0.6246 % / 4.0485 %
||T1||/||T2|| : 4.5166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.898996 |
| 2 1 | 2 2 | 7 | | -0.361951 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.106102 |
| 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.085779 |
| 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.053802 |
| 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043234
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1176
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= 0.367417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1891684300 5.1475348278
2 0.3011612887 8.1950155371
3 0.3637986328 9.8994643721
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.072254585360270
@@ 3 2 -105.960261726571147
@@ 3 3 -105.897624382515360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4237 %
Double Excitation Contribution : 16.5763 %
||T1||/||T2|| : 2.2434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.851032 |
| 3 1 | 2 2 | 7 | | -0.317295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.082637 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.084772 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.222369 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.176958 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.111833 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.100592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.182673
Printed all double excitations greater than 0.081428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2055 %
Double Excitation Contribution : 14.7945 %
||T1||/||T2|| : 2.3999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.311554 |
| 3 1 | 2 2 | 7 | | 0.865335 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.198793 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.152528 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.106782 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096403 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.088538 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.087582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.184614
Printed all double excitations greater than 0.076927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8207 %
Double Excitation Contribution : 14.1793 %
||T1||/||T2|| : 2.4602
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 | 13 | | 0.796085 |
| 1 3 | 2 1 | 14 | | -0.298579 |
| 1 3 | 3 1 | 15 | | -0.353514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.089932 |
| 3 1 1 1 | 4 9 2 2 | 9 21 | 489 | 0.077605 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.193771 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.140422 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.105923 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.078718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.185279
Printed all double excitations greater than 0.075311
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= 0.363799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189209 5.148630
2 0.301190 8.195785
3 0.363825 9.900176
Converged root to diff. -0.000026 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.897598245316146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4626 %
Double Excitation Contribution : 16.5374 %
||T1||/||T2|| : 2.2465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.851214 |
| 3 1 | 2 2 | 7 | | -0.317411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.082531 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.084667 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.221984 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.176708 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.111659 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.100528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.182716
Printed all double excitations greater than 0.081332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2339 %
Double Excitation Contribution : 14.7661 %
||T1||/||T2|| : 2.4026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.311721 |
| 3 1 | 2 2 | 7 | | 0.865437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.198553 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.152359 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.106692 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096352 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.088353 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.087516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.184644
Printed all double excitations greater than 0.076853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.8521 %
Double Excitation Contribution : 14.1479 %
||T1||/||T2|| : 2.4634
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 | 13 | | 0.796224 |
| 1 3 | 2 1 | 14 | | -0.298622 |
| 1 3 | 3 1 | 15 | | -0.353590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.089870 |
| 3 1 1 1 | 4 9 2 2 | 9 21 | 489 | 0.077518 |
| 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.193427 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.140184 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.105760 |
| 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.078650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.185313
Printed all double excitations greater than 0.075227
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= 0.301190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189858 5.166311
2 0.301643 8.208133
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= 0.301643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189850 5.166078
2 0.301637 8.207974
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 -105.959785518194010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0978 %
Double Excitation Contribution : 15.9022 %
||T1||/||T2|| : 2.2997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.854141 |
| 3 1 | 2 2 | 7 | | -0.319280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.080825 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.083023 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.215597 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.172574 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.108470 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.099611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.183410
Printed all double excitations greater than 0.079755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6996 %
Double Excitation Contribution : 14.3004 %
||T1||/||T2|| : 2.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.314383 |
| 3 1 | 2 2 | 7 | | 0.867125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.194471 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.149604 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.105042 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095655 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.085244 |
| 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.075656 |
| 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.086502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.185148
Printed all double excitations greater than 0.075632
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190831 5.192784
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190822 5.192523
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.070601318305847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0379 %
Double Excitation Contribution : 14.9621 %
||T1||/||T2|| : 2.3840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.858440 |
| 3 1 | 2 2 | 7 | | -0.321974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.078200 |
| 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.080478 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.205977 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.166269 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.103680 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.098085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.184432
Printed all double excitations greater than 0.077362
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2328
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= 0.359786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1877241334 5.1082335200
2 0.2973391323 8.0910093691
3 0.3592847191 9.7766345312
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.073698881890977
@@ 3 2 -105.964083883033894
@@ 3 3 -105.902138296251223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7586 %
Double Excitation Contribution (+/-): 0.6862 % / 4.5552 %
||T1||/||T2|| : 4.2519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.897576 |
| 3 1 | 2 2 | 7 | | -0.358177 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.115677 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.092158 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.058350 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.053312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3344 %
Double Excitation Contribution (+/-): 0.6244 % / 4.0413 %
||T1||/||T2|| : 4.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.352050 |
| 3 1 | 2 2 | 7 | | 0.905188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.101354 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.078967 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.052703 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.049732 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.051432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5476 %
Double Excitation Contribution (+/-): 0.8656 % / 3.5869 %
||T1||/||T2|| : 4.6325
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 | 13 | | 0.821445 |
| 1 3 | 2 1 | 14 | | -0.342557 |
| 1 3 | 3 1 | 15 | | -0.378032 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.098388 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.068445 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.052786 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.047630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
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= 0.359285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187720 5.108119
2 0.297335 8.090908
3 0.359281 9.776529
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.902142178886109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7586 %
Double Excitation Contribution (+/-): 0.6862 % / 4.5552 %
||T1||/||T2|| : 4.2519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.897578 |
| 3 1 | 2 2 | 7 | | -0.358174 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.115678 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.092158 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.058351 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.053312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3344 %
Double Excitation Contribution (+/-): 0.6244 % / 4.0412 %
||T1||/||T2|| : 4.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.352043 |
| 3 1 | 2 2 | 7 | | 0.905191 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.101354 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.078967 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.052703 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.049732 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.051431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5476 %
Double Excitation Contribution (+/-): 0.8656 % / 3.5869 %
||T1||/||T2|| : 4.6325
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 | 13 | | 0.821445 |
| 1 3 | 2 1 | 14 | | -0.342557 |
| 1 3 | 3 1 | 15 | | -0.378033 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.098388 |
| 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.068445 |
| 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.052786 |
| 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.047630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195497
Printed all double excitations greater than 0.042202
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= 0.297335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188286 5.123510
2 0.297764 8.102575
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= 0.297764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188289 5.123606
2 0.297767 8.102660
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.963655745398270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9912 %
Double Excitation Contribution (+/-): 0.6612 % / 4.3476 %
||T1||/||T2|| : 4.3548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.898167 |
| 3 1 | 2 2 | 7 | | -0.359729 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.111805 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.089599 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.056518 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.052733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194927
Printed all double excitations greater than 0.044761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5015 %
Double Excitation Contribution (+/-): 0.6047 % / 3.8938 %
||T1||/||T2|| : 4.6075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.354519 |
| 3 1 | 2 2 | 7 | | 0.905162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.099000 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.077377 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.051516 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.049326 |
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.049607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042419
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189107 5.145861
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189113 5.146034
Converged root to diff. -0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.072309723590394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3270 %
Double Excitation Contribution (+/-): 0.6246 % / 4.0485 %
||T1||/||T2|| : 4.5166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.898996 |
| 3 1 | 2 2 | 7 | | -0.361951 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.106102 |
| 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.085779 |
| 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.053802 |
| 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195271
Printed all double excitations greater than 0.043234
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1066
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= 0.452037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4159083284 11.3174413210
2 0.4371186977 11.8946048296
3 0.4388643885 11.9421074925
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.845514686883519
@@ 4 2 -105.824304317572668
@@ 4 3 -105.822558626776967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3773 %
Double Excitation Contribution : 14.6227 %
||T1||/||T2|| : 2.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.921476 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.083495 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.212218 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.166617 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.108117 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.103129 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.083495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.184800
Printed all double excitations greater than 0.076479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9542 %
Double Excitation Contribution : 18.0458 %
||T1||/||T2|| : 2.1311
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 | 10 | | 0.601585 |
| 2 3 | 2 1 | 11 | | -0.199624 |
| 3 2 | 1 1 | 5 | | 0.601585 |
| 3 2 | 2 1 | 6 | | -0.199624 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.178380 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.128542 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.090550 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.178380 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.128542 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.090550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.181057
Printed all double excitations greater than 0.084961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0039 %
Double Excitation Contribution : 17.9961 %
||T1||/||T2|| : 2.1347
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 | 10 | | -0.605045 |
| 2 3 | 2 1 | 11 | | 0.198736 |
| 3 2 | 1 1 | 5 | | 0.605045 |
| 3 2 | 2 1 | 6 | | -0.198736 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.179715 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.129466 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.091266 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.179715 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.129466 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.091266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.181112
Printed all double excitations greater than 0.084844
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= 0.438864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415989 11.319639
2 0.437418 11.902760
3 0.439167 11.950355
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= 0.439167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415985 11.319537
2 0.437409 11.902511
3 0.439158 11.950106
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.822264675028549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4756 %
Double Excitation Contribution : 14.5244 %
||T1||/||T2|| : 2.4259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.922063 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.083248 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.211187 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.165958 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.107649 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.102937 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.083248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.184906
Printed all double excitations greater than 0.076222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2418 %
Double Excitation Contribution : 17.7582 %
||T1||/||T2|| : 2.1520
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 | 10 | | 0.602652 |
| 2 3 | 2 1 | 11 | | -0.200267 |
| 3 2 | 1 1 | 5 | | 0.602652 |
| 3 2 | 2 1 | 6 | | -0.200267 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.176220 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.127339 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.089504 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.176220 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.127339 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.089504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.181375
Printed all double excitations greater than 0.084281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2972 %
Double Excitation Contribution : 17.7028 %
||T1||/||T2|| : 2.1561
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 | 10 | | -0.606018 |
| 2 3 | 2 1 | 11 | | 0.199333 |
| 3 2 | 1 1 | 5 | | 0.606018 |
| 3 2 | 2 1 | 6 | | -0.199333 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.177510 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.128233 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.090198 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.177510 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.128233 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.090198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.181436
Printed all double excitations greater than 0.084149
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= 0.437409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416002 11.320003
2 0.437449 11.903598
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.823973826486380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4857 %
Double Excitation Contribution : 14.5143 %
||T1||/||T2|| : 2.4269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.922125 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.083216 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.211099 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.165897 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.107609 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.102910 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.083216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.184917
Printed all double excitations greater than 0.076195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2721 %
Double Excitation Contribution : 17.7279 %
||T1||/||T2|| : 2.1543
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 | 10 | | 0.602760 |
| 2 3 | 2 1 | 11 | | -0.200351 |
| 3 2 | 1 1 | 5 | | 0.602760 |
| 3 2 | 2 1 | 6 | | -0.200351 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.175985 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.127209 |
| 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.089400 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.175985 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.127209 |
| 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.089400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.181408
Printed all double excitations greater than 0.084209
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416125 11.323324
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416123 11.323285
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.845299922377947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6404 %
Double Excitation Contribution : 14.3596 %
||T1||/||T2|| : 2.4421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.922959 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.082820 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.209419 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.164809 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.106865 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.102598 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.082820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.185084
Printed all double excitations greater than 0.075788
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2118
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= 0.451457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4170729007 11.3491309441
2 0.4345713911 11.8252890890
3 0.4382773599 11.9261336316
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.844350114626806
@@ 4 2 -105.826851624243886
@@ 4 3 -105.823145655382461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2208 %
Double Excitation Contribution (+/-): 0.6863 % / 4.0929 %
||T1||/||T2|| : 4.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.970416 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.044955 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.112117 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.088140 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.057288 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.053334 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.044955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195162
Printed all double excitations greater than 0.043723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2885 %
Double Excitation Contribution (+/-): 3.9174 % / 4.7941 %
||T1||/||T2|| : 3.2371
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 | 10 | | -0.622501 |
| 2 3 | 2 1 | 11 | | 0.229363 |
| 3 2 | 1 1 | 5 | | -0.622501 |
| 3 2 | 2 1 | 6 | | 0.229363 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.093753 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.091485 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.065872 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.065995 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.093753 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.091485 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.065872 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.065995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.191090
Printed all double excitations greater than 0.059030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9179 %
Double Excitation Contribution (+/-): 4.1306 % / 4.9515 %
||T1||/||T2|| : 3.1640
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 | 10 | | -0.635445 |
| 2 3 | 2 1 | 11 | | 0.213471 |
| 3 2 | 1 1 | 5 | | 0.635445 |
| 3 2 | 2 1 | 6 | | -0.213471 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.096808 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.093993 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.068041 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.067803 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.096808 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.093993 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.068041 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.067803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.190702
Printed all double excitations greater than 0.060273
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= 0.438277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417157 11.351407
2 0.434855 11.832993
3 0.438587 11.934556
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= 0.438587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417159 11.351475
2 0.434855 11.833017
3 0.438588 11.934575
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.822835430622717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2599 %
Double Excitation Contribution (+/-): 0.6792 % / 4.0609 %
||T1||/||T2|| : 4.4829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.970750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.044802 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.111529 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.087756 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.057031 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.053214 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.044802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4617 %
Double Excitation Contribution (+/-): 3.8250 % / 4.7132 %
||T1||/||T2|| : 3.2729
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 | 10 | | -0.623275 |
| 2 3 | 2 1 | 11 | | 0.229950 |
| 3 2 | 1 1 | 5 | | -0.623275 |
| 3 2 | 2 1 | 6 | | 0.229950 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.092369 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.090378 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.065106 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.065376 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.092369 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.090378 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.065106 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.065376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1051 %
Double Excitation Contribution (+/-): 4.0284 % / 4.8665 %
||T1||/||T2|| : 3.2004
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 | 10 | | -0.636001 |
| 2 3 | 2 1 | 11 | | 0.213886 |
| 3 2 | 1 1 | 5 | | 0.636001 |
| 3 2 | 2 1 | 6 | | -0.213886 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.095323 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.092806 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.067209 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.067128 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.095323 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.092806 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.067209 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.067128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.190898
Printed all double excitations greater than 0.059649
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= 0.434855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417191 11.352345
2 0.434916 11.834661
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.826507214512276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2695 %
Double Excitation Contribution (+/-): 0.6775 % / 4.0529 %
||T1||/||T2|| : 4.4877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.970829 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.044772 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.111383 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.087659 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.056959 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.053190 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.044772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.043499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5064 %
Double Excitation Contribution (+/-): 3.8009 % / 4.6927 %
||T1||/||T2|| : 3.2823
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 | 10 | | -0.623426 |
| 2 3 | 2 1 | 11 | | 0.230191 |
| 3 2 | 1 1 | 5 | | -0.623426 |
| 3 2 | 2 1 | 6 | | 0.230191 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.091995 |
| 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.090081 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.064897 |
| 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.065210 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.091995 |
| 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.090081 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.064897 |
| 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.065210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.191318
Printed all double excitations greater than 0.058288
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417281 11.354782
Converged root to diff. -0.000090 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.844142428871422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3192 %
Double Excitation Contribution (+/-): 0.6704 % / 4.0103 %
||T1||/||T2|| : 4.5127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 3 | | 0.971085 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.044588 |
| 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.110523 |
| 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.087093 |
| 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.056544 |
| 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.053088 |
| 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.044588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195263
Printed all double excitations greater than 0.043270
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.0502443020
Total MP2 energy: -106.2540375346
Total CC2 energy: -106.2690819234
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0956935 | 2.60395 | 21002.291 | 84.70 |
| ^1A1 | 2 | 0.1707261 | 4.64569 | 37470.050 | 87.00 |
| ^1A1 | 3 | 0.2202569 | 5.99349 | 48340.798 | 84.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0883112 | 2.40307 | 19382.058 | 97.75 |
| ^3A1 | 2 | 0.1691413 | 4.60257 | 37122.223 | 95.58 |
| ^3A1 | 3 | 0.2204900 | 5.99984 | 48391.960 | 94.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1559940 | 4.24481 | 34236.730 | 83.49 |
| ^1B1 | 2 | 0.2778308 | 7.56016 | 60976.807 | 86.01 |
| ^1B1 | 3 | 0.3411510 | 9.28319 | 74873.993 | 86.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1570944 | 4.27476 | 34478.246 | 95.08 |
| ^3B1 | 2 | 0.2756409 | 7.50057 | 60496.193 | 95.93 |
| ^3B1 | 3 | 0.3387792 | 9.21865 | 74353.438 | 96.22 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1559940 | 4.24481 | 34236.730 | 83.49 |
| ^1B2 | 2 | 0.2778308 | 7.56016 | 60976.807 | 86.01 |
| ^1B2 | 3 | 0.3411510 | 9.28319 | 74873.993 | 86.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1570944 | 4.27476 | 34478.246 | 95.08 |
| ^3B2 | 2 | 0.2756409 | 7.50057 | 60496.193 | 95.93 |
| ^3B2 | 3 | 0.3387792 | 9.21865 | 74353.438 | 96.22 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3938537 | 10.71730 | 86440.892 | 86.84 |
| ^1A2 | 2 | 0.3968637 | 10.79921 | 87101.507 | 85.93 |
| ^1A2 | 3 | 0.3982222 | 10.83618 | 87399.679 | 86.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3946296 | 10.73842 | 86611.175 | 94.61 |
| ^3A2 | 2 | 0.3968222 | 10.79808 | 87092.408 | 94.86 |
| ^3A2 | 3 | 0.3981902 | 10.83531 | 87392.653 | 93.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1733884431
2 ^1A1 -106.0983558107
3 ^1A1 -106.0488250403
1 ^3A1 -106.1807707690
2 ^3A1 -106.0999406275
3 ^3A1 -106.0485919271
1 ^1B1 -106.1130879031
2 ^1B1 -105.9912511456
3 ^1B1 -105.9279309068
1 ^3B1 -106.1119874739
2 ^3B1 -105.9934409827
3 ^3B1 -105.9303027297
1 ^1B2 -106.1130879031
2 ^1B2 -105.9912511456
3 ^1B2 -105.9279309068
1 ^3B2 -106.1119874739
2 ^3B2 -105.9934409827
3 ^3B2 -105.9303027297
1 ^1A2 -105.8752282362
2 ^1A2 -105.8722182525
3 ^1A2 -105.8708596813
1 ^3A2 -105.8744523698
2 ^3A2 -105.8722597087
3 ^3A2 -105.8708916940
Total SCF energy: -106.0502443020
Total RSTAR energy: -106.2690819234
Total CCSD energy: -106.2537956092
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1251118 | 3.40447 | 27458.868 | 92.63 |
| ^1A1 | 2 | 0.2094469 | 5.69934 | 45968.291 | 94.09 |
| ^1A1 | 3 | 0.2659454 | 7.23674 | 58368.261 | 93.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0964810 | 2.62538 | 21175.129 | 98.58 |
| ^3A1 | 2 | 0.2004168 | 5.45362 | 43986.411 | 98.08 |
| ^3A1 | 3 | 0.2622230 | 7.13545 | 57551.296 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1946784 | 5.29747 | 42726.965 | 93.21 |
| ^1B1 | 2 | 0.3044525 | 8.28457 | 66819.608 | 93.33 |
| ^1B1 | 3 | 0.3674174 | 9.99794 | 80638.797 | 93.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1914811 | 5.21047 | 42025.249 | 98.00 |
| ^3B1 | 2 | 0.2996804 | 8.15472 | 65772.249 | 98.02 |
| ^3B1 | 3 | 0.3597860 | 9.79027 | 78963.894 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1946784 | 5.29747 | 42726.965 | 93.21 |
| ^1B2 | 2 | 0.3044525 | 8.28457 | 66819.608 | 93.33 |
| ^1B2 | 3 | 0.3674174 | 9.99794 | 80638.797 | 93.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1914811 | 5.21047 | 42025.249 | 98.00 |
| ^3B2 | 2 | 0.2996804 | 8.15472 | 65772.249 | 98.02 |
| ^3B2 | 3 | 0.3597860 | 9.79027 | 78963.894 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4178322 | 11.36979 | 91703.572 | 93.39 |
| ^1A2 | 2 | 0.4503483 | 12.25460 | 98840.027 | 94.67 |
| ^1A2 | 3 | 0.4520374 | 12.30056 | 99210.745 | 94.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4186549 | 11.39218 | 91884.140 | 98.00 |
| ^3A2 | 2 | 0.4463317 | 12.14530 | 97958.478 | 98.13 |
| ^3A2 | 3 | 0.4514575 | 12.28478 | 99083.464 | 98.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1286837985
2 ^1A1 -106.0443486640
3 ^1A1 -105.9878502399
1 ^3A1 -106.1573146218
2 ^3A1 -106.0533787729
3 ^3A1 -105.9915726086
1 ^1B1 -106.0591172310
2 ^1B1 -105.9493430724
3 ^1B1 -105.8863782144
1 ^3B1 -106.0623144839
2 ^3B1 -105.9541151914
3 ^3B1 -105.8940096331
1 ^1B2 -106.0591172310
2 ^1B2 -105.9493430724
3 ^1B2 -105.8863782144
1 ^3B2 -106.0623144839
2 ^3B2 -105.9541151914
3 ^3B2 -105.8940096331
1 ^1A2 -105.8359633865
2 ^1A2 -105.8034473061
3 ^1A2 -105.8017581879
1 ^3A2 -105.8351406592
2 ^3A2 -105.8074639369
3 ^3A2 -105.8023381252
Total SCF energy: -106.0502443020
Total RSTAR energy: -106.2537956092
Total CC3 energy: -106.2614230153
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1189600 | 3.23707 | 26108.711 | 84.07 |
| ^1A1 | 2 | 0.2050711 | 5.58027 | 45007.900 | 87.23 |
| ^1A1 | 3 | 0.2594896 | 7.06107 | 56951.392 | 85.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1019921 | 2.77535 | 22384.680 | 97.61 |
| ^3A1 | 2 | 0.1996768 | 5.43348 | 43823.989 | 95.48 |
| ^3A1 | 3 | 0.2574694 | 7.00610 | 56508.012 | 94.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1908217 | 5.19252 | 41880.521 | 85.04 |
| ^1B1 | 2 | 0.3016375 | 8.20797 | 66201.778 | 85.70 |
| ^1B1 | 3 | 0.3638248 | 9.90018 | 79850.307 | 85.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1891133 | 5.14603 | 41505.570 | 95.33 |
| ^3B1 | 2 | 0.2977673 | 8.10266 | 65352.361 | 95.50 |
| ^3B1 | 3 | 0.3592808 | 9.77653 | 78853.028 | 95.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1908217 | 5.19252 | 41880.521 | 85.04 |
| ^1B2 | 2 | 0.3016375 | 8.20797 | 66201.778 | 85.70 |
| ^1B2 | 3 | 0.3638248 | 9.90018 | 79850.307 | 85.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1891133 | 5.14603 | 41505.570 | 95.33 |
| ^3B2 | 2 | 0.2977673 | 8.10266 | 65352.361 | 95.50 |
| ^3B2 | 3 | 0.3592808 | 9.77653 | 78853.028 | 95.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4161231 | 11.32329 | 91328.462 | 85.64 |
| ^1A2 | 2 | 0.4374492 | 11.90360 | 96008.999 | 82.27 |
| ^1A2 | 3 | 0.4391583 | 11.95011 | 96384.114 | 82.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4172806 | 11.35478 | 91582.502 | 95.32 |
| ^3A2 | 2 | 0.4349158 | 11.83466 | 95452.984 | 91.51 |
| ^3A2 | 3 | 0.4385876 | 11.93458 | 96258.848 | 91.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1424629732
2 ^1A1 -106.0563519338
3 ^1A1 -106.0019333796
1 ^3A1 -106.1594309091
2 ^3A1 -106.0617462268
3 ^3A1 -106.0039535664
1 ^1B1 -106.0706013183
2 ^1B1 -105.9597855182
3 ^1B1 -105.8975982453
1 ^3B1 -106.0723097236
2 ^3B1 -105.9636557454
3 ^3B1 -105.9021421789
1 ^1B2 -106.0706013183
2 ^1B2 -105.9597855182
3 ^1B2 -105.8975982453
1 ^3B2 -106.0723097236
2 ^3B2 -105.9636557454
3 ^3B2 -105.9021421789
1 ^1A2 -105.8452999224
2 ^1A2 -105.8239738265
3 ^1A2 -105.8222646750
1 ^3A2 -105.8441424289
2 ^3A2 -105.8265072145
3 ^3A2 -105.8228354306
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 697.008 116.302
Date and time (Linux) : Wed Oct 9 16:46:24 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 minutes 37 seconds
Total wall time used in DALTON: 1 minute 56 seconds
Date and time (Linux) : Wed Oct 9 16:46:24 2019
Host name : nazare076.cluster
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