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BSE-PES/Data/diatomics/LIF/DZ/lif_lif-15.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 16:36:52 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.500
*******************************************************************
*********** 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 0.40454534 Isotope 1
3 : 0.00000000 0.00000000 -1.09545466 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 -1.0954546611
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4045453389
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.228329 0.000000 1.000000 0.000000
IC 3.228329 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 156545.06 MHz ( 5.221781 cm-1)
@ Nuclear repulsion energy : 18.000000000000 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 0.35454407 0.90116107 3.00594978
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: 0.08 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
-26.385978 -2.930256 -1.359953 -0.528216 -0.179379
-0.105418
Huckel EWMO eigenvalues for symmetry : 2
-0.745388 -0.114612
Huckel EWMO eigenvalues for symmetry : 3
-0.745388 -0.114612
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:36:52 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -105.527550573 1.94D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.933206
@ MULPOP Li 0.53; F -0.53;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.707148641 4.93D-01 -1.80D-01 4 1 1 0
Virial theorem: -V/T = 1.951530
@ MULPOP Li 0.52; F -0.52;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -105.742270699 2.38D-01 -3.51D-02 4 1 1 0
Virial theorem: -V/T = 1.948381
@ MULPOP Li 0.54; F -0.54;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -105.757783046 1.61D-01 -1.55D-02 4 1 1 0
Virial theorem: -V/T = 1.953673
@ MULPOP Li 0.48; F -0.48;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -105.765056847 8.39D-02 -7.27D-03 4 1 1 0
Virial theorem: -V/T = 1.953794
@ MULPOP Li 0.46; F -0.46;
5 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 6 -105.768543877 3.35D-02 -3.49D-03 4 1 1 0
Virial theorem: -V/T = 1.954679
@ MULPOP Li 0.43; F -0.43;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -105.769039514 1.10D-02 -4.96D-04 4 1 1 0
Virial theorem: -V/T = 1.954934
@ MULPOP Li 0.42; F -0.42;
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 8 -105.769088770 3.29D-03 -4.93D-05 4 1 1 0
Virial theorem: -V/T = 1.955055
@ MULPOP Li 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 9 -105.769090066 8.42D-04 -1.30D-06 4 1 1 0
Virial theorem: -V/T = 1.955010
@ MULPOP Li 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 10 -105.769090123 2.72D-04 -5.72D-08 4 1 1 0
Virial theorem: -V/T = 1.955035
@ MULPOP Li 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 11 -105.769090133 3.50D-05 -1.06D-08 4 1 1 0
Virial theorem: -V/T = 1.955029
@ MULPOP Li 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 12 -105.769090133 7.11D-06 -1.09D-10 4 1 1 0
Virial theorem: -V/T = 1.955029
@ MULPOP Li 0.42; F -0.42;
-----------------------------------------------------------------------------
@ 13 -105.769090133 3.70D-07 -3.20D-12 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -105.769090133426 3.70D-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 -26.17543680 -2.78948138 -1.36047352 -0.33340287 0.02645522
0.07602118 0.15561867 0.35656678 0.37182703 0.45046805
0.76852601 1.98493189 2.51612199 3.96056910 4.52274002
8.13423760
2 B1 -0.69009285 0.05239813 0.25150864 0.41574357 1.74894626
3.83220084
3 B2 -0.69009285 0.05239813 0.25150864 0.41574357 1.74894626
3.83220084
4 A2 0.37182703 3.96056910
E(LUMO) : 0.02645522 au (symmetry 1)
- E(HOMO) : -0.33340287 au (symmetry 1)
------------------------------------------
gap : 0.35985809 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.037 0.010
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.769090133426
@ Nuclear repulsion: 18.000000000000
@ Electronic energy: -123.769090133426
@ Final gradient norm: 0.000000370298
Date and time (Linux) : Wed Oct 9 16:36:52 2019
Host name : nazare066.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 -0.8629 0.4633 -0.6920 0.2023 -0.2900 0.0152
2 Li :s -0.0022 0.0150 0.0412 -0.4872 0.0283 -0.3991 0.6943
3 Li :s 0.0002 0.0075 0.0171 -0.2073 -0.8973 0.9366 -1.3439
4 Li :pz -0.0005 -0.0088 -0.0719 0.3065 -0.0585 -0.1472 -0.6932
5 Li :pz 0.0001 0.0059 0.0252 -0.1894 0.6566 0.8492 0.4705
6 Li :dxx 0.0004 -0.0052 -0.0202 0.1264 0.0189 0.0372 0.2457
7 Li :dyy 0.0004 -0.0052 -0.0202 0.1264 0.0189 0.0372 0.2457
8 Li :dzz 0.0003 -0.0025 -0.0178 0.0445 0.0500 -0.0938 0.2022
9 F :s -1.0011 0.0034 -0.0048 0.0459 -0.0148 0.0065 -0.0142
10 F :s -0.0082 -0.3253 -0.9509 0.3352 -0.0492 -0.0208 -0.0527
11 F :s 0.0043 0.1378 -0.0117 -0.1669 0.1366 -0.0261 0.2803
12 F :pz 0.0012 0.2209 -0.1151 -1.0604 0.2170 -0.2489 -0.1429
13 F :pz -0.0008 -0.1076 0.0053 0.0834 -0.0401 0.0651 -0.1630
14 F :dxx 0.0011 0.0021 -0.0087 0.0161 -0.0078 0.0051 -0.0000
15 F :dyy 0.0011 0.0021 -0.0087 0.0161 -0.0078 0.0051 -0.0000
16 F :dzz 0.0008 -0.0181 -0.0029 0.0149 0.0018 -0.0008 -0.0042
Orbital 8 9 10 11 12 13 14
1 Li :s 0.5393 0.0000 0.2487 1.5706 0.9071 -2.2486 -0.0000
2 Li :s 0.7489 0.0000 0.6468 5.0992 1.9605 -4.9665 -0.0000
3 Li :s -0.6453 -0.0000 -0.5216 0.1172 0.0459 0.4644 0.0000
4 Li :pz 1.0486 -0.0000 1.1353 0.6360 -0.6514 -0.7657 -0.0000
5 Li :pz -0.5547 0.0000 -0.4061 -0.2503 0.1469 0.2935 0.0000
6 Li :dxx 0.2060 -0.4994 -0.1977 -1.3153 -0.3987 0.9335 0.0441
7 Li :dyy 0.2060 0.4994 -0.1977 -1.3153 -0.3987 0.9335 -0.0441
8 Li :dzz -0.2399 -0.0000 0.7374 -1.1367 -0.8544 0.9265 0.0000
9 F :s -0.0242 0.0000 0.0441 -0.0066 -0.2322 -0.7182 0.0000
10 F :s -0.3392 0.0000 -0.0734 -0.1785 -1.0430 -2.7901 0.0000
11 F :s -0.2148 0.0000 -0.9610 -0.7777 1.3895 4.9573 0.0000
12 F :pz 0.2785 0.0000 -0.2082 0.1459 -1.2389 0.3611 0.0000
13 F :pz -0.0559 0.0000 -0.3468 -0.0938 2.2175 -1.0816 -0.0000
14 F :dxx -0.0060 -0.0072 0.0131 0.0019 -0.0784 -0.0767 -0.5013
15 F :dyy -0.0060 0.0072 0.0131 0.0019 -0.0784 -0.0767 0.5013
16 F :dzz -0.0076 -0.0000 0.0158 -0.0101 -0.0003 -0.2600 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1162 0.1611 1.3332 0.7542 -0.7672 0.1303
2 Li :px 0.0334 -1.0892 -0.7140 -0.2985 0.2621 -0.0706
3 Li :dxz 0.0000 0.0657 -0.2616 1.1300 -0.4309 -0.0218
4 F :px -0.9229 0.0824 -0.2531 -0.2280 -1.4064 0.0847
5 F :px -0.0425 -0.0340 -0.1863 -0.4843 2.1876 -0.1004
6 F :dxz 0.0346 -0.0015 0.0038 0.0193 0.0171 1.0028
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1162 0.1611 1.3332 0.7542 -0.7672 0.1303
2 Li :py 0.0334 -1.0892 -0.7140 -0.2985 0.2621 -0.0706
3 Li :dyz 0.0000 0.0657 -0.2616 1.1300 -0.4309 -0.0218
4 F :py -0.9229 0.0824 -0.2531 -0.2280 -1.4064 0.0847
5 F :py -0.0425 -0.0340 -0.1863 -0.4843 2.1876 -0.1004
6 F :dyz 0.0346 -0.0015 0.0038 0.0193 0.0171 1.0028
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9988 -0.0882
2 F :dxy -0.0143 1.0026
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:36:52 2019
Host name : nazare066.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -106.0088390592072471
Iter. 1: Coupled cluster CC2 energy : -106.0060514629252424
Iter. 2: Coupled cluster CC2 energy : -106.0200800480122894
Iter. 3: Coupled cluster CC2 energy : -106.0296946408148955
Iter. 4: Coupled cluster CC2 energy : -106.0339939265807629
Iter. 5: Coupled cluster CC2 energy : -106.0334739018176862
Iter. 6: Coupled cluster CC2 energy : -106.0351211085000358
Iter. 7: Coupled cluster CC2 energy : -106.0365411743142658
Iter. 8: Coupled cluster CC2 energy : -106.0358428472172108
Iter. 9: Coupled cluster CC2 energy : -106.0358878202161179
Iter. 10: Coupled cluster CC2 energy : -106.0358332245129986
Iter. 11: Coupled cluster CC2 energy : -106.0358446469502525
Iter. 12: Coupled cluster CC2 energy : -106.0358255634128142
Iter. 13: Coupled cluster CC2 energy : -106.0358302765491061
Iter. 14: Coupled cluster CC2 energy : -106.0358305406114141
Iter. 15: Coupled cluster CC2 energy : -106.0358307181052595
Iter. 16: Coupled cluster CC2 energy : -106.0358333895401159
Iter. 17: Coupled cluster CC2 energy : -106.0358338838788086
Iter. 18: Coupled cluster CC2 energy : -106.0358340382867084
Iter. 19: Coupled cluster CC2 energy : -106.0358343307240574
Iter. 20: Coupled cluster CC2 energy : -106.0358344343817123
Iter. 21: Coupled cluster CC2 energy : -106.0358344438210167
CC2 energy converged to within 0.10D-07 is -106.035834443821
Final 2-norm of the CC vector function: 4.51297038D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7690901334
Total MP2 energy: -106.0088390592
Total CC2 energy: -106.0358344438
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1098393292 2.9888801890
2 0.1501010238 4.0844566281
3 0.1947401962 5.2991503012
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.925995114592908
@@ 1 2 -105.885733420050158
@@ 1 3 -105.841094247573082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0178 %
Double Excitation Contribution : 16.9822 %
||T1||/||T2|| : 2.2110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.851873 |
| 1 1 | 3 4 | 39 | | -0.286596 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.289910 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.098916 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.175092 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.087655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.182228
Printed all double excitations greater than 0.082419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9338 %
Double Excitation Contribution : 16.0662 %
||T1||/||T2|| : 2.2857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | -0.250462 |
| 1 1 | 2 4 | 38 | | 0.848566 |
| 1 1 | 4 4 | 40 | | 0.220071 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.287503 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.176990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.183231
Printed all double excitations greater than 0.080165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1013 %
Double Excitation Contribution : 17.8987 %
||T1||/||T2|| : 2.1417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.211190 |
| 1 1 | 3 4 | 39 | | 0.870358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.136579 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.250844 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.161133 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.132773 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.108635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.181220
Printed all double excitations greater than 0.084614
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0638387161 1.7371398317
2 0.1427343671 3.8839997027
3 0.1919729272 5.2238490803
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.971995727705803
@@ 1 2 -105.893100076735593
@@ 1 3 -105.843861516607660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5886 %
Double Excitation Contribution (+/-): 0.2998 % / 1.1116 %
||T1||/||T2|| : 8.3577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.844291 |
| 1 1 | 2 4 | 38 | | -0.245922 |
| 1 1 | 3 4 | 39 | | -0.452077 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.049941 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.043696 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.023772 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.023772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5503 %
Double Excitation Contribution (+/-): 0.5067 % / 4.9430 %
||T1||/||T2|| : 4.1653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.235093 |
| 1 1 | 2 4 | 38 | | 0.927737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.181927 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.056979 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.056366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194474
Printed all double excitations greater than 0.046689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8542 %
Double Excitation Contribution (+/-): 0.5415 % / 5.6044 %
||T1||/||T2|| : 3.9078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.397493 |
| 1 1 | 3 4 | 39 | | 0.873133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.181356 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.086800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.193757
Printed all double excitations greater than 0.049582
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1289185918 3.5080533346
2 0.2556788068 6.9573742463
3 0.4002515105 10.8913976328
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.906915851971490
@@ 2 2 -105.780155637015113
@@ 2 3 -105.635582933321913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3921 %
Double Excitation Contribution : 21.6079 %
||T1||/||T2|| : 1.9047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.857294 |
| 2 1 | 2 4 | 17 | | -0.215775 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.330834 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.203248 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.118951 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.104370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.177079
Printed all double excitations greater than 0.092969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0263 %
Double Excitation Contribution : 17.9737 %
||T1||/||T2|| : 2.1363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.197461 |
| 2 1 | 2 4 | 17 | | 0.882020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.278763 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.147965 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.155937 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.092215 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.088600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.181137
Printed all double excitations greater than 0.084791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7313 %
Double Excitation Contribution : 17.2687 %
||T1||/||T2|| : 2.1888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.849498 |
| 1 2 | 3 1 | 23 | | -0.288127 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.285972 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.131521 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.128030 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.105171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.181914
Printed all double excitations greater than 0.083111
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1313567322 3.5743985087
2 0.2529484579 6.8830776740
3 0.3967956834 10.7973597928
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.904477711610724
@@ 2 2 -105.782885985892818
@@ 2 3 -105.639038760460906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9765 %
Double Excitation Contribution (+/-): 0.5167 % / 5.5067 %
||T1||/||T2|| : 3.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.934227 |
| 2 1 | 2 4 | 17 | | -0.250592 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.163655 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.099430 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.065688 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.058819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.193883
Printed all double excitations greater than 0.049086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2322 %
Double Excitation Contribution (+/-): 0.4168 % / 4.3510 %
||T1||/||T2|| : 4.4692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.217075 |
| 2 1 | 2 4 | 17 | | 0.949691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.132843 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.076137 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055043 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.052773 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.058272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195174
Printed all double excitations greater than 0.043671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1812 %
Double Excitation Contribution (+/-): 1.1571 % / 3.6617 %
||T1||/||T2|| : 4.4443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.889484 |
| 1 2 | 3 1 | 23 | | -0.341485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.122801 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.064405 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.058581 |
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.054501 |
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.055960 |
| 1 1 2 1 | 11 1 1 4 | 31 37 | (+) 1255 | -0.058993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043904
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1289185918 3.5080533346
2 0.2556788068 6.9573742463
3 0.4002515105 10.8913976328
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.906915851971490
@@ 3 2 -105.780155637015113
@@ 3 3 -105.635582933321913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3921 %
Double Excitation Contribution : 21.6079 %
||T1||/||T2|| : 1.9047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.857294 |
| 3 1 | 2 4 | 17 | | -0.215775 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.330834 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.203248 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.118951 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.104370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.177079
Printed all double excitations greater than 0.092969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0263 %
Double Excitation Contribution : 17.9737 %
||T1||/||T2|| : 2.1363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.197461 |
| 3 1 | 2 4 | 17 | | 0.882020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.278763 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.147965 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.155937 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.092215 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.088600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.181137
Printed all double excitations greater than 0.084791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7313 %
Double Excitation Contribution : 17.2687 %
||T1||/||T2|| : 2.1888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.849498 |
| 1 3 | 3 1 | 25 | | -0.288127 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.285972 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.131521 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.128030 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.105171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.181914
Printed all double excitations greater than 0.083111
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1313567322 3.5743985087
2 0.2529484579 6.8830776740
3 0.3967956834 10.7973597928
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.904477711610724
@@ 3 2 -105.782885985892833
@@ 3 3 -105.639038760460906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9765 %
Double Excitation Contribution (+/-): 0.5167 % / 5.5067 %
||T1||/||T2|| : 3.9499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.934227 |
| 3 1 | 2 4 | 17 | | -0.250592 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.163655 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.099430 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.065688 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.058819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.193883
Printed all double excitations greater than 0.049086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2322 %
Double Excitation Contribution (+/-): 0.4168 % / 4.3510 %
||T1||/||T2|| : 4.4692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.217075 |
| 3 1 | 2 4 | 17 | | 0.949691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.132843 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.076137 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055043 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.052773 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.058272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195174
Printed all double excitations greater than 0.043671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1812 %
Double Excitation Contribution (+/-): 1.1571 % / 3.6617 %
||T1||/||T2|| : 4.4443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.889484 |
| 1 3 | 3 1 | 25 | | -0.341485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.058993 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.122801 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.064405 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.058581 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.054501 |
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.055960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043904
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3674562286 9.9989926158
2 0.4221330496 11.4868245992
3 0.4234358933 11.5222767811
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.668378215256979
@@ 4 2 -105.613701394263188
@@ 4 3 -105.612398550511926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1357 %
Double Excitation Contribution : 16.8643 %
||T1||/||T2|| : 2.2203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.911398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.282328 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.167219 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.134579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.182358
Printed all double excitations greater than 0.082132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3212 %
Double Excitation Contribution : 19.6788 %
||T1||/||T2|| : 2.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.620398 |
| 3 2 | 1 1 | 9 | | 0.620398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.089317 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.214829 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.123371 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.089317 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.214829 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.123371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.179244
Printed all double excitations greater than 0.088722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3280 %
Double Excitation Contribution : 19.6720 %
||T1||/||T2|| : 2.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.621061 |
| 3 2 | 1 1 | 9 | | 0.621061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | -0.089533 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.215482 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.123745 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.089533 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.215482 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.123745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.179252
Printed all double excitations greater than 0.088706
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3705329532 10.0827145515
2 0.4216936953 11.4748691619
3 0.4237499912 11.5308238198
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.665301490637404
@@ 4 2 -105.614140748514728
@@ 4 3 -105.612084452609494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3057 %
Double Excitation Contribution (+/-): 0.4475 % / 4.2467 %
||T1||/||T2|| : 4.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.975508 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.141124 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.083487 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.062579 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.050985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.195249
Printed all double excitations greater than 0.043333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7343 %
Double Excitation Contribution (+/-): 3.8547 % / 5.4110 %
||T1||/||T2|| : 3.1293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.656760 |
| 3 2 | 1 1 | 9 | | 0.656760 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.099997 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.113473 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.065162 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.099997 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.113473 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.065162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.190509
Printed all double excitations greater than 0.060879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5768 %
Double Excitation Contribution (+/-): 3.9209 % / 5.5023 %
||T1||/||T2|| : 3.1003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.659451 |
| 3 2 | 1 1 | 9 | | 0.659451 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.100919 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.114437 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.065723 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.100919 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.114437 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.065723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.190344
Printed all double excitations greater than 0.061395
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -106.0358344438210167
Iter. 1: Coupled cluster CCSD energy : -105.9963689383256025
Iter. 2: Coupled cluster CCSD energy : -106.0073195509131381
Iter. 3: Coupled cluster CCSD energy : -106.0115763812218717
Iter. 4: Coupled cluster CCSD energy : -106.0101229717698743
Iter. 5: Coupled cluster CCSD energy : -106.0091635235479970
Iter. 6: Coupled cluster CCSD energy : -106.0081265342647043
Iter. 7: Coupled cluster CCSD energy : -106.0078546614968786
Iter. 8: Coupled cluster CCSD energy : -106.0078252643721868
Iter. 9: Coupled cluster CCSD energy : -106.0078526245024193
Iter. 10: Coupled cluster CCSD energy : -106.0078187374033689
Iter. 11: Coupled cluster CCSD energy : -106.0078151012493350
Iter. 12: Coupled cluster CCSD energy : -106.0078087467202437
Iter. 13: Coupled cluster CCSD energy : -106.0078021092539586
Iter. 14: Coupled cluster CCSD energy : -106.0077968958219401
Iter. 15: Coupled cluster CCSD energy : -106.0077966668072236
Iter. 16: Coupled cluster CCSD energy : -106.0077962868845276
Iter. 17: Coupled cluster CCSD energy : -106.0077963365756517
Iter. 18: Coupled cluster CCSD energy : -106.0077962868521411
Iter. 19: Coupled cluster CCSD energy : -106.0077962957639812
CCSD energy converged to within 0.10D-07 is -106.007796295764
Final 2-norm of the CC vector function: 5.81215544D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7690901334
Total RSTAR energy: -106.0358344438
Total CCSD energy: -106.0077962958
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1100865466 2.9956073154
2 0.1702302801 4.6322015568
3 0.2237069522 6.0873758264
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.897709749182511
@@ 1 2 -105.837566015632490
@@ 1 3 -105.784089343575332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6424 %
Double Excitation Contribution : 15.3576 %
||T1||/||T2|| : 2.3476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.784844 |
| 1 1 | 3 4 | 39 | | -0.406526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.194756 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.166241 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.225448 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.085555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.184003
Printed all double excitations greater than 0.078378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3264 %
Double Excitation Contribution : 10.6736 %
||T1||/||T2|| : 2.8929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.899771 |
| 1 1 | 4 4 | 40 | | 0.200218 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.177005 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.069016 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.148113 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.113013 |
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.077783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.189025
Printed all double excitations greater than 0.065341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2860 %
Double Excitation Contribution : 10.7140 %
||T1||/||T2|| : 2.8868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.433867 |
| 1 1 | 3 4 | 39 | | 0.831957 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.106019 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.078870 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.137672 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.129818 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.130538 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.089892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.188983
Printed all double excitations greater than 0.065465
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0482147924 1.3119912401
2 0.1595514895 4.3416168818
3 0.2187513738 5.9525276788
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.959581503380576
@@ 1 2 -105.848244806275218
@@ 1 3 -105.789044921968596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9297 %
Double Excitation Contribution (+/-): 0.1945 % / 0.8758 %
||T1||/||T2|| : 9.6140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.797203 |
| 1 1 | 2 4 | 38 | | -0.331120 |
| 1 1 | 3 4 | 39 | | -0.482609 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.024672 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.037288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7530 %
Double Excitation Contribution (+/-): 0.1914 % / 3.0557 %
||T1||/||T2|| : 5.4587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.288054 |
| 1 1 | 2 4 | 38 | | 0.900011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.124132 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.073983 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.053617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.196726
Printed all double excitations greater than 0.036039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4147 %
Double Excitation Contribution (+/-): 0.1855 % / 3.3998 %
||T1||/||T2|| : 5.1858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.508368 |
| 1 1 | 3 4 | 39 | | 0.832450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.044983 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.136111 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.063058 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.041654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196382
Printed all double excitations greater than 0.037870
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1551719637 4.2224439219
2 0.2661995741 7.2436588867
3 0.4197071604 11.4208127981
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.852624332097648
@@ 2 2 -105.741596721689419
@@ 2 3 -105.588089135334002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1727 %
Double Excitation Contribution : 12.8273 %
||T1||/||T2|| : 2.6069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.868913 |
| 2 1 | 2 4 | 17 | | -0.330285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.085663 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.209862 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.145018 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.128764 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.087785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.186733
Printed all double excitations greater than 0.071630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1878 %
Double Excitation Contribution : 12.8122 %
||T1||/||T2|| : 2.6086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.333463 |
| 2 1 | 2 4 | 17 | | 0.870092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.212923 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.135847 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.146392 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.088085 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.074049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.186749
Printed all double excitations greater than 0.071588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2738 %
Double Excitation Contribution : 11.7262 %
||T1||/||T2|| : 2.7437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.217875 |
| 2 1 | 3 4 | 18 | | 0.895718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.199938 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.139219 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.125154 |
| 2 1 1 1 | 1 7 2 3 | 6 31 | 1026 | -0.082349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.187908
Printed all double excitations greater than 0.068487
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1511252911 4.1123283611
2 0.2604975863 7.0884999066
3 0.4119944140 11.2109382919
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.856671004622939
@@ 2 2 -105.747298709461504
@@ 2 3 -105.595801881758433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5590 %
Double Excitation Contribution (+/-): 0.1774 % / 3.2636 %
||T1||/||T2|| : 5.2973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.899177 |
| 2 1 | 2 4 | 17 | | -0.383342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.042365 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.103675 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.071447 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.064969 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.046282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5779 %
Double Excitation Contribution (+/-): 0.1644 % / 3.2577 %
||T1||/||T2|| : 5.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.382478 |
| 2 1 | 2 4 | 17 | | 0.903089 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.103827 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.068447 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.064895 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.046125 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.045472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.196548
Printed all double excitations greater than 0.036998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3695 %
Double Excitation Contribution (+/-): 0.1862 % / 2.4443 %
||T1||/||T2|| : 6.0841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.563457 |
| 1 2 | 2 1 | 22 | | -0.291032 |
| 1 2 | 3 1 | 23 | | -0.322588 |
| 2 1 | 3 4 | 18 | | -0.672394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.069638 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.048870 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.043188 |
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.049255 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.033099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032437
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1551719637 4.2224439219
2 0.2661995741 7.2436588867
3 0.4197071604 11.4208127981
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.852624332097648
@@ 3 2 -105.741596721689419
@@ 3 3 -105.588089135334002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1727 %
Double Excitation Contribution : 12.8273 %
||T1||/||T2|| : 2.6069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.868913 |
| 3 1 | 2 4 | 17 | | -0.330285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.085663 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.209862 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.145018 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.128764 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.087785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.186733
Printed all double excitations greater than 0.071630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1878 %
Double Excitation Contribution : 12.8122 %
||T1||/||T2|| : 2.6086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.333463 |
| 3 1 | 2 4 | 17 | | 0.870092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.212923 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.135847 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.146392 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.088085 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.074049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.186749
Printed all double excitations greater than 0.071588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2738 %
Double Excitation Contribution : 11.7262 %
||T1||/||T2|| : 2.7437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.217875 |
| 3 1 | 3 4 | 18 | | 0.895718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.199938 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.139219 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.125154 |
| 3 1 1 1 | 1 7 2 3 | 6 31 | 1026 | -0.082349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.187908
Printed all double excitations greater than 0.068487
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1511252911 4.1123283611
2 0.2604975863 7.0884999066
3 0.4119944140 11.2109382919
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.856671004622939
@@ 3 2 -105.747298709461504
@@ 3 3 -105.595801881758433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5590 %
Double Excitation Contribution (+/-): 0.1774 % / 3.2636 %
||T1||/||T2|| : 5.2973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.899177 |
| 3 1 | 2 4 | 17 | | -0.383342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.042365 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.103675 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.071447 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.064969 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.046282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196529
Printed all double excitations greater than 0.037100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5779 %
Double Excitation Contribution (+/-): 0.1644 % / 3.2577 %
||T1||/||T2|| : 5.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.382478 |
| 3 1 | 2 4 | 17 | | 0.903089 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.103827 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.068447 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.064895 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.046125 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.045472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.196548
Printed all double excitations greater than 0.036998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3695 %
Double Excitation Contribution (+/-): 0.1862 % / 2.4443 %
||T1||/||T2|| : 6.0841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.563457 |
| 1 3 | 2 1 | 24 | | -0.291032 |
| 1 3 | 3 1 | 25 | | -0.322588 |
| 3 1 | 3 4 | 18 | | -0.672394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.069638 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.048870 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.043188 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.049255 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.033099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032437
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3754986166 10.2178371276
2 0.5136364664 13.9767592309
3 0.5156394239 14.0312624774
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.632297679128953
@@ 4 2 -105.494159829382951
@@ 4 3 -105.492156871869653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7954 %
Double Excitation Contribution : 12.2046 %
||T1||/||T2|| : 2.6821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.936549 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.217321 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.145554 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.140007 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.088586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.187398
Printed all double excitations greater than 0.069870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8386 %
Double Excitation Contribution : 7.1614 %
||T1||/||T2|| : 3.6005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.629193 |
| 2 3 | 2 1 | 15 | | -0.246660 |
| 3 2 | 1 1 | 9 | | 0.629193 |
| 3 2 | 2 1 | 10 | | -0.246660 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.055323 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.093115 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.066603 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.055323 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.093115 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.066603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.192706
Printed all double excitations greater than 0.053521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0373 %
Double Excitation Contribution : 6.9627 %
||T1||/||T2|| : 3.6554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.631024 |
| 2 3 | 2 1 | 15 | | 0.244377 |
| 3 2 | 1 1 | 9 | | 0.631024 |
| 3 2 | 2 1 | 10 | | -0.244377 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | -0.055500 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.093407 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.066800 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.055500 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.093407 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.066800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.192912
Printed all double excitations greater than 0.052774
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3761835690 10.2364756304
2 0.5098773079 13.8744673248
3 0.5152923922 14.0218192658
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.631612726730495
@@ 4 2 -105.497918987878265
@@ 4 3 -105.492503903519861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6353 %
Double Excitation Contribution (+/-): 0.1684 % / 3.1963 %
||T1||/||T2|| : 5.3591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.982568 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.110903 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.074404 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.070603 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.047701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.196606
Printed all double excitations greater than 0.036686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4487 %
Double Excitation Contribution (+/-): 0.7727 % / 1.7786 %
||T1||/||T2|| : 6.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.630979 |
| 2 3 | 2 1 | 15 | | -0.278194 |
| 3 2 | 1 1 | 9 | | 0.630979 |
| 3 2 | 2 1 | 10 | | -0.278194 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.034912 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.047645 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.034052 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.034912 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.047645 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.034052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197432
Printed all double excitations greater than 0.031945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3759 %
Double Excitation Contribution (+/-): 0.7873 % / 1.8369 %
||T1||/||T2|| : 6.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.644083 |
| 2 3 | 2 1 | 15 | | 0.252810 |
| 3 2 | 1 1 | 9 | | 0.644083 |
| 3 2 | 2 1 | 10 | | -0.252810 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.035694 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.048482 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.034690 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.035694 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.048482 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.034690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032398
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster RSTAR energy : -106.0077962957639812
Iter. 1: Coupled cluster CC3 energy : -106.0235716346022627
Iter. 2: Coupled cluster CC3 energy : -106.0195759646231153
Iter. 3: Coupled cluster CC3 energy : -106.0204065139955389
Iter. 4: Coupled cluster CC3 energy : -106.0209581020147169
Iter. 5: Coupled cluster CC3 energy : -106.0211446405470355
Iter. 6: Coupled cluster CC3 energy : -106.0212311365651345
Iter. 7: Coupled cluster CC3 energy : -106.0212797423155990
Iter. 8: Coupled cluster CC3 energy : -106.0213029131163296
Iter. 9: Coupled cluster CC3 energy : -106.0212987135531648
Iter. 10: Coupled cluster CC3 energy : -106.0213053768631966
Iter. 11: Coupled cluster CC3 energy : -106.0213083080362111
Iter. 12: Coupled cluster CC3 energy : -106.0213093175741932
Iter. 13: Coupled cluster CC3 energy : -106.0213100934565063
Iter. 14: Coupled cluster CC3 energy : -106.0213109499056969
Iter. 15: Coupled cluster CC3 energy : -106.0213112312562060
Iter. 16: Coupled cluster CC3 energy : -106.0213112866028524
Iter. 17: Coupled cluster CC3 energy : -106.0213112910263220
CC3 energy converged to within 0.10D-07 is -106.021311291026
Final 2-norm of the CC vector function: 4.83336488D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7690901334
Total RSTAR energy: -106.0077962958
Total CC3 energy: -106.0213112910
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3130
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.223707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1066229464 2.9013579608
2 0.1668569247 4.5404078854
3 0.2187557914 5.9526478872
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.914688344598957
@@ 1 2 -105.854454366350907
@@ 1 3 -105.802555499654204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5925 %
Double Excitation Contribution : 26.4075 %
||T1||/||T2|| : 1.6694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.742503 |
| 1 1 | 3 4 | 39 | | -0.372588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.283227 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.210572 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.310460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.171572
Printed all double excitations greater than 0.102777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7699 %
Double Excitation Contribution : 21.2301 %
||T1||/||T2|| : 1.9262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.850680 |
| 1 1 | 4 4 | 40 | | 0.197158 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.281218 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.093146 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.209951 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.171590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.177505
Printed all double excitations greater than 0.092152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3920 %
Double Excitation Contribution : 20.6080 %
||T1||/||T2|| : 1.9628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.388566 |
| 1 1 | 3 4 | 39 | | 0.795302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.168713 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.117078 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.206831 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.184275 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.193730 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.102521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.178204
Printed all double excitations greater than 0.090792
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= 0.218756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106667 2.902567
2 0.166903 4.541652
3 0.218808 5.954071
Converged root to diff. -0.000052 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.802503188933599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6345 %
Double Excitation Contribution : 26.3655 %
||T1||/||T2|| : 1.6712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.742656 |
| 1 1 | 3 4 | 39 | | -0.372737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.282892 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.210455 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.310195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.171621
Printed all double excitations greater than 0.102695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8133 %
Double Excitation Contribution : 21.1867 %
||T1||/||T2|| : 1.9287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.850893 |
| 1 1 | 4 4 | 40 | | 0.197161 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.280833 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.093084 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.209736 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.171414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.177554
Printed all double excitations greater than 0.092058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4316 %
Double Excitation Contribution : 20.5684 %
||T1||/||T2|| : 1.9652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.388798 |
| 1 1 | 3 4 | 39 | | 0.795436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.168469 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.116917 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.206604 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.184104 |
| 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.193554 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.102495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.178249
Printed all double excitations greater than 0.090705
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= 0.166903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107087 2.913999
2 0.167338 4.553486
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= 0.167338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107081 2.913813
2 0.167333 4.553358
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.853978470824316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0723 %
Double Excitation Contribution : 25.9277 %
||T1||/||T2|| : 1.6902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.744283 |
| 1 1 | 3 4 | 39 | | -0.374212 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.279507 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.209188 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.307303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.172131
Printed all double excitations greater than 0.101838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2680 %
Double Excitation Contribution : 20.7320 %
||T1||/||T2|| : 1.9554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 38 | | 0.853098 |
| 1 1 | 4 4 | 40 | | 0.197226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.276832 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.092480 |
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.207498 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.169200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.178065
Printed all double excitations greater than 0.091065
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107538 2.926246
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.107538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107533 2.926112
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.913778638008338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5364 %
Double Excitation Contribution : 25.4636 %
||T1||/||T2|| : 1.7109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.745863 |
| 1 1 | 3 4 | 39 | | -0.376083 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.275811 |
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.207698 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.304332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.172669
Printed all double excitations greater than 0.100923
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6202
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.218751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0595152790 1.6194931237
2 0.1604313793 4.3655599002
3 0.2158324426 5.8730995203
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.961796012008847
@@ 1 2 -105.860879911773281
@@ 1 3 -105.805478848437133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4430 %
Double Excitation Contribution (+/-): 0.2609 % / 1.2960 %
||T1||/||T2|| : 7.9515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.800518 |
| 1 1 | 2 4 | 38 | | -0.320590 |
| 1 1 | 3 4 | 39 | | -0.479342 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.038230 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049217 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.025644 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.025866 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.025861 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.025861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5541 %
Double Excitation Contribution (+/-): 0.3422 % / 7.1036 %
||T1||/||T2|| : 3.5257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.265533 |
| 1 1 | 2 4 | 38 | | 0.894880 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.206801 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.116637 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.069614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192410
Printed all double excitations greater than 0.054574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0425 %
Double Excitation Contribution (+/-): 0.3727 % / 7.5848 %
||T1||/||T2|| : 3.4010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.477112 |
| 1 1 | 3 4 | 39 | | 0.824563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.060014 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.220439 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.099436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.191878
Printed all double excitations greater than 0.056418
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= 0.215832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059505 1.619204
2 0.160463 4.366426
3 0.215865 5.873997
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.805445856836386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4435 %
Double Excitation Contribution (+/-): 0.2609 % / 1.2956 %
||T1||/||T2|| : 7.9527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.800499 |
| 1 1 | 2 4 | 38 | | -0.320635 |
| 1 1 | 3 4 | 39 | | -0.479348 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.038188 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049217 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.025639 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.025869 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.025856 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.025856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5642 %
Double Excitation Contribution (+/-): 0.3416 % / 7.0942 %
||T1||/||T2|| : 3.5282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.265592 |
| 1 1 | 2 4 | 38 | | 0.894899 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.206635 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.116587 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.069579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.192421
Printed all double excitations greater than 0.054537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0530 %
Double Excitation Contribution (+/-): 0.3720 % / 7.5750 %
||T1||/||T2|| : 3.4034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.477182 |
| 1 1 | 3 4 | 39 | | 0.824590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.059983 |
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.220286 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.099363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.191889
Printed all double excitations greater than 0.056381
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= 0.160463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059496 1.618965
2 0.160819 4.376101
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= 0.160819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059497 1.619009
2 0.160821 4.376168
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.860490078395785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4658 %
Double Excitation Contribution (+/-): 0.2574 % / 1.2768 %
||T1||/||T2|| : 8.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.800388 |
| 1 1 | 2 4 | 38 | | -0.321005 |
| 1 1 | 3 4 | 39 | | -0.479509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.037490 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.048832 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.025431 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.025707 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.025591 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.025591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7830 %
Double Excitation Contribution (+/-): 0.3319 % / 6.8852 %
||T1||/||T2|| : 3.5855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.266690 |
| 1 1 | 2 4 | 38 | | 0.895343 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.203048 |
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.114841 |
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.069107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192648
Printed all double excitations greater than 0.053729
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.059497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059465 1.618125
Converged root to diff. 0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.961846307400961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5011 %
Double Excitation Contribution (+/-): 0.2522 % / 1.2468 %
||T1||/||T2|| : 8.1064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 37 | | 0.800244 |
| 1 1 | 2 4 | 38 | | -0.321432 |
| 1 1 | 3 4 | 39 | | -0.479818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.036406 |
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.048187 |
| 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.025082 |
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.025412 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.025181 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.025181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198495
Printed all double excitations greater than 0.024486
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.419707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1495250439 4.0687834187
2 0.2633729886 7.1667435836
3 0.4191359830 11.4052702689
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.871786247122643
@@ 2 2 -105.757938302415639
@@ 2 3 -105.602175308052225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5263 %
Double Excitation Contribution : 27.4737 %
||T1||/||T2|| : 1.6248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.795149 |
| 2 1 | 2 4 | 17 | | -0.297050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.115263 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.343487 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.214838 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.207135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.170325
Printed all double excitations greater than 0.104831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8194 %
Double Excitation Contribution : 25.1806 %
||T1||/||T2|| : 1.7238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.287274 |
| 2 1 | 2 4 | 17 | | 0.814296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.319153 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.189545 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.202668 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.100679 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.131338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.172996
Printed all double excitations greater than 0.100360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8479 %
Double Excitation Contribution : 22.1521 %
||T1||/||T2|| : 1.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.446928 |
| 1 2 | 3 1 | 23 | | -0.226510 |
| 2 1 | 3 4 | 18 | | 0.704176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.238872 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.155498 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.144171 |
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.182767 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.096772 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.113566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.176463
Printed all double excitations greater than 0.094132
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= 0.419136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149542 4.069257
2 0.263385 7.167073
3 0.419146 11.405538
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.602165465160070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5266 %
Double Excitation Contribution : 27.4734 %
||T1||/||T2|| : 1.6248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.795139 |
| 2 1 | 2 4 | 17 | | -0.297077 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.115272 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.343482 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.214835 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.207132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.170325
Printed all double excitations greater than 0.104830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8194 %
Double Excitation Contribution : 25.1806 %
||T1||/||T2|| : 1.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.287300 |
| 2 1 | 2 4 | 17 | | 0.814286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.319149 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.189543 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.202665 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.100678 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.131350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.172996
Printed all double excitations greater than 0.100361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8477 %
Double Excitation Contribution : 22.1523 %
||T1||/||T2|| : 1.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.446927 |
| 1 2 | 3 1 | 23 | | -0.226509 |
| 2 1 | 3 4 | 18 | | 0.704175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.238872 |
| 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.155497 |
| 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.144171 |
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.182767 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.096772 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.113566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.176463
Printed all double excitations greater than 0.094132
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= 0.263385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151415 4.120225
2 0.264700 7.202857
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= 0.264700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151398 4.119736
2 0.264688 7.202515
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.756623711411009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5107 %
Double Excitation Contribution : 25.4893 %
||T1||/||T2|| : 1.7097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.805426 |
| 2 1 | 2 4 | 17 | | -0.302179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.113466 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.327346 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.206749 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.198080 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.102421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.172639
Printed all double excitations greater than 0.100974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3034 %
Double Excitation Contribution : 23.6966 %
||T1||/||T2|| : 1.7944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.294675 |
| 2 1 | 2 4 | 17 | | 0.820684 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.308625 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.184045 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.198034 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.100132 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.123694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.174704
Printed all double excitations greater than 0.097358
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152480 4.149187
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152460 4.148649
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.868851231278043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6438 %
Double Excitation Contribution : 24.3562 %
||T1||/||T2|| : 1.7623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.811251 |
| 2 1 | 2 4 | 17 | | -0.305009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.112208 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.317963 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.201923 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.192773 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.173947
Printed all double excitations greater than 0.098704
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.411994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1481095334 4.0302654195
2 0.2593944868 7.0584830419
3 0.4134057293 11.2493421333
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.873201757590650
@@ 2 2 -105.761916804240627
@@ 2 3 -105.607905561774714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2136 %
Double Excitation Contribution (+/-): 0.3684 % / 8.4180 %
||T1||/||T2|| : 3.2220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.882605 |
| 2 1 | 2 4 | 17 | | -0.353968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.067031 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.188651 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.117806 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.114073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1900 %
Double Excitation Contribution (+/-): 0.3158 % / 7.4942 %
||T1||/||T2|| : 3.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.340011 |
| 2 1 | 2 4 | 17 | | 0.895697 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.170346 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.102880 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.104540 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.080633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192031
Printed all double excitations greater than 0.055893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1765 %
Double Excitation Contribution (+/-): 0.6131 % / 6.2104 %
||T1||/||T2|| : 3.6953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.674470 |
| 1 2 | 2 1 | 22 | | -0.290343 |
| 1 2 | 3 1 | 23 | | -0.358106 |
| 2 1 | 3 4 | 18 | | -0.502784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.077365 |
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.133826 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.068287 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.081365 |
| 1 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | -0.060230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193056
Printed all double excitations greater than 0.052244
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= 0.413406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148085 4.029588
2 0.259399 7.058616
3 0.413390 11.248919
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.607921104551366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2059 %
Double Excitation Contribution (+/-): 0.3689 % / 8.4252 %
||T1||/||T2|| : 3.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.882590 |
| 2 1 | 2 4 | 17 | | -0.353899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.067031 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.188756 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.117864 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.114118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1892 %
Double Excitation Contribution (+/-): 0.3158 % / 7.4949 %
||T1||/||T2|| : 3.4355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.339886 |
| 2 1 | 2 4 | 17 | | 0.895739 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.170350 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.102879 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.104543 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.080652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192030
Printed all double excitations greater than 0.055896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1708 %
Double Excitation Contribution (+/-): 0.6139 % / 6.2153 %
||T1||/||T2|| : 3.6936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.674421 |
| 1 2 | 2 1 | 22 | | -0.290360 |
| 1 2 | 3 1 | 23 | | -0.358112 |
| 2 1 | 3 4 | 18 | | -0.502782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.077386 |
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.133907 |
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.068316 |
| 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.081401 |
| 1 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | -0.060245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193050
Printed all double excitations greater than 0.052265
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= 0.259399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149677 4.072929
2 0.260562 7.090243
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= 0.260562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149685 4.073141
2 0.260553 7.090021
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.760757808314168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0477 %
Double Excitation Contribution (+/-): 0.3323 % / 7.6201 %
||T1||/||T2|| : 3.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.885371 |
| 2 1 | 2 4 | 17 | | -0.358401 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.064553 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.177404 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.111810 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.107908 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.056836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.191883
Printed all double excitations greater than 0.056400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7771 %
Double Excitation Contribution (+/-): 0.2892 % / 6.9336 %
||T1||/||T2|| : 3.5840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.346771 |
| 2 1 | 2 4 | 17 | | 0.896389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.163285 |
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.099208 |
| 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.100427 |
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.054378 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.075922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.192642
Printed all double excitations greater than 0.053751
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150560 4.096952
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150566 4.097112
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 -105.870745203729172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5019 %
Double Excitation Contribution (+/-): 0.3131 % / 7.1850 %
||T1||/||T2|| : 3.5124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.886885 |
| 2 1 | 2 4 | 17 | | -0.360719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.063041 |
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.171086 |
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.108375 |
| 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.104409 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.056339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.192356
Printed all double excitations greater than 0.054765
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.419707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1495250439 4.0687834187
2 0.2633729886 7.1667435836
3 0.4191359830 11.4052702689
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.871786247122643
@@ 3 2 -105.757938302415639
@@ 3 3 -105.602175308052225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5263 %
Double Excitation Contribution : 27.4737 %
||T1||/||T2|| : 1.6248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.795149 |
| 3 1 | 2 4 | 17 | | -0.297050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.115263 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.343487 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.214838 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.207135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.170325
Printed all double excitations greater than 0.104831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8194 %
Double Excitation Contribution : 25.1806 %
||T1||/||T2|| : 1.7238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.287274 |
| 3 1 | 2 4 | 17 | | 0.814296 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.319153 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.189545 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.202668 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.100679 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.131338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.172996
Printed all double excitations greater than 0.100360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8479 %
Double Excitation Contribution : 22.1521 %
||T1||/||T2|| : 1.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.446928 |
| 1 3 | 3 1 | 25 | | -0.226510 |
| 3 1 | 3 4 | 18 | | 0.704176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.238872 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.155498 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.144171 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.182767 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.096772 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.113566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.176463
Printed all double excitations greater than 0.094132
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= 0.419136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149542 4.069257
2 0.263385 7.167073
3 0.419146 11.405538
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.602165465160070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5266 %
Double Excitation Contribution : 27.4734 %
||T1||/||T2|| : 1.6248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.795139 |
| 3 1 | 2 4 | 17 | | -0.297077 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.115272 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.343482 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.214835 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.207132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.170325
Printed all double excitations greater than 0.104830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8194 %
Double Excitation Contribution : 25.1806 %
||T1||/||T2|| : 1.7237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.287300 |
| 3 1 | 2 4 | 17 | | 0.814286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.319149 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.189543 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.202665 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.100678 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.131350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.172996
Printed all double excitations greater than 0.100361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8477 %
Double Excitation Contribution : 22.1523 %
||T1||/||T2|| : 1.8746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.446927 |
| 1 3 | 3 1 | 25 | | -0.226509 |
| 3 1 | 3 4 | 18 | | 0.704175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.238872 |
| 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.155497 |
| 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.144171 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.182767 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.096772 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.113566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.176463
Printed all double excitations greater than 0.094132
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= 0.263385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151415 4.120225
2 0.264700 7.202857
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= 0.264700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151398 4.119736
2 0.264688 7.202515
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.756623711411024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5107 %
Double Excitation Contribution : 25.4893 %
||T1||/||T2|| : 1.7097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.805426 |
| 3 1 | 2 4 | 17 | | -0.302179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.113466 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.327346 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.206749 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.198080 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.102421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.172639
Printed all double excitations greater than 0.100974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3034 %
Double Excitation Contribution : 23.6966 %
||T1||/||T2|| : 1.7944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.294675 |
| 3 1 | 2 4 | 17 | | 0.820684 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.308625 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.184045 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.198034 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.100132 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.123694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.174704
Printed all double excitations greater than 0.097358
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.151398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152480 4.149187
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152460 4.148649
Converged root to diff. 0.000020 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.868851231278057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6438 %
Double Excitation Contribution : 24.3562 %
||T1||/||T2|| : 1.7623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.811251 |
| 3 1 | 2 4 | 17 | | -0.305009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.112208 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.317963 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.201923 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.192773 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.173947
Printed all double excitations greater than 0.098704
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.411994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1481095334 4.0302654195
2 0.2593944868 7.0584830419
3 0.4134057293 11.2493421333
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.873201757590650
@@ 3 2 -105.761916804240641
@@ 3 3 -105.607905561774714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2136 %
Double Excitation Contribution (+/-): 0.3684 % / 8.4180 %
||T1||/||T2|| : 3.2220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.882605 |
| 3 1 | 2 4 | 17 | | -0.353968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.067031 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.188651 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.117806 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.114073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1900 %
Double Excitation Contribution (+/-): 0.3158 % / 7.4942 %
||T1||/||T2|| : 3.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.340011 |
| 3 1 | 2 4 | 17 | | 0.895697 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.170346 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.102880 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.104540 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.080633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192031
Printed all double excitations greater than 0.055893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1765 %
Double Excitation Contribution (+/-): 0.6131 % / 6.2104 %
||T1||/||T2|| : 3.6953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.674470 |
| 1 3 | 2 1 | 24 | | -0.290343 |
| 1 3 | 3 1 | 25 | | -0.358106 |
| 3 1 | 3 4 | 18 | | -0.502784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.077365 |
| 3 1 1 1 | 1 7 1 4 | 1 43 | (-) 1429 | -0.060230 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.133826 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.068287 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.081365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193056
Printed all double excitations greater than 0.052244
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= 0.413406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148085 4.029588
2 0.259399 7.058616
3 0.413390 11.248919
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.607921104551366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2059 %
Double Excitation Contribution (+/-): 0.3689 % / 8.4252 %
||T1||/||T2|| : 3.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.882590 |
| 3 1 | 2 4 | 17 | | -0.353899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.067031 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.188756 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.117864 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.114118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1892 %
Double Excitation Contribution (+/-): 0.3158 % / 7.4949 %
||T1||/||T2|| : 3.4355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.339886 |
| 3 1 | 2 4 | 17 | | 0.895739 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.170350 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.102879 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.104543 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.080652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.192030
Printed all double excitations greater than 0.055896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1708 %
Double Excitation Contribution (+/-): 0.6139 % / 6.2153 %
||T1||/||T2|| : 3.6936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 23 | | 0.674421 |
| 1 3 | 2 1 | 24 | | -0.290360 |
| 1 3 | 3 1 | 25 | | -0.358112 |
| 3 1 | 3 4 | 18 | | -0.502782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.077386 |
| 3 1 1 1 | 1 7 1 4 | 1 43 | (-) 1429 | -0.060245 |
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.133907 |
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.068316 |
| 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.081401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193050
Printed all double excitations greater than 0.052265
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= 0.259399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149677 4.072929
2 0.260562 7.090243
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= 0.260562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149685 4.073141
2 0.260553 7.090021
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.760757808314182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0477 %
Double Excitation Contribution (+/-): 0.3323 % / 7.6201 %
||T1||/||T2|| : 3.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.885371 |
| 3 1 | 2 4 | 17 | | -0.358401 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.064553 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.177404 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.111810 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.107908 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.056836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.191883
Printed all double excitations greater than 0.056400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7771 %
Double Excitation Contribution (+/-): 0.2892 % / 6.9336 %
||T1||/||T2|| : 3.5840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.346771 |
| 3 1 | 2 4 | 17 | | 0.896389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.163285 |
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.099208 |
| 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.100427 |
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.054378 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.075922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.192642
Printed all double excitations greater than 0.053751
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150560 4.096952
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150566 4.097112
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 -105.870745203729172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5019 %
Double Excitation Contribution (+/-): 0.3131 % / 7.1850 %
||T1||/||T2|| : 3.5124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.886885 |
| 3 1 | 2 4 | 17 | | -0.360719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.063041 |
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.171086 |
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.108375 |
| 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.104409 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.056339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.192356
Printed all double excitations greater than 0.054765
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.515639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3743755061 10.1872757361
2 0.4744825289 12.9113263935
3 0.4764922952 12.9660149166
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.646935784896044
@@ 4 2 -105.546828762175807
@@ 4 3 -105.544818995868582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4819 %
Double Excitation Contribution : 24.5181 %
||T1||/||T2|| : 1.7546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.868369 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.339494 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.207388 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.206453 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.106902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.173761
Printed all double excitations greater than 0.099032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.9821 %
Double Excitation Contribution : 37.0179 %
||T1||/||T2|| : 1.3044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.534774 |
| 2 3 | 2 1 | 15 | | -0.163983 |
| 3 2 | 1 1 | 9 | | 0.534774 |
| 3 2 | 2 1 | 10 | | -0.163983 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.172208 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.311974 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.165791 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.172208 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.311974 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.165791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.158722
Printed all double excitations greater than 0.121685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.9410 %
Double Excitation Contribution : 37.0590 %
||T1||/||T2|| : 1.3032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.536099 |
| 2 3 | 2 1 | 15 | | 0.160191 |
| 3 2 | 1 1 | 9 | | 0.536099 |
| 3 2 | 2 1 | 10 | | -0.160191 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | -0.172951 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.313251 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.166486 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.172951 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.313251 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.166486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.158671
Printed all double excitations greater than 0.121752
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= 0.476492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374676 10.195441
2 0.477362 12.989681
3 0.479400 13.045141
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= 0.479400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374654 10.194843
2 0.477161 12.984213
3 0.479197 13.039621
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= 0.479197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374657 10.194943
2 0.477179 12.984694
3 0.479215 13.040104
Converged root to diff. -0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.542096266462025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8556 %
Double Excitation Contribution : 24.1444 %
||T1||/||T2|| : 1.7725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.870521 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.336261 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.205804 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.204880 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.106652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.174190
Printed all double excitations greater than 0.098274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1944 %
Double Excitation Contribution : 34.8056 %
||T1||/||T2|| : 1.3686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.543213 |
| 2 3 | 2 1 | 15 | | -0.169372 |
| 3 2 | 1 1 | 9 | | 0.543213 |
| 3 2 | 2 1 | 10 | | -0.169372 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.166390 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.299700 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.161224 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.166390 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.299700 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.161224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.161486
Printed all double excitations greater than 0.117993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.1732 %
Double Excitation Contribution : 34.8268 %
||T1||/||T2|| : 1.3680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.544637 |
| 2 3 | 2 1 | 15 | | 0.165501 |
| 3 2 | 1 1 | 9 | | 0.544637 |
| 3 2 | 2 1 | 10 | | -0.165501 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | -0.167133 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.300974 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.161921 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.167133 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.300974 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.161921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.161460
Printed all double excitations greater than 0.118028
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= 0.477179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374678 10.195501
2 0.477313 12.988336
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= 0.477313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374675 10.195435
2 0.477300 12.987988
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.544011487136885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8739 %
Double Excitation Contribution : 24.1261 %
||T1||/||T2|| : 1.7734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.870626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.336115 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.205728 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.204822 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.106621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.174211
Printed all double excitations greater than 0.098237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3104 %
Double Excitation Contribution : 34.6896 %
||T1||/||T2|| : 1.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.543694 |
| 2 3 | 2 1 | 15 | | -0.169519 |
| 3 2 | 1 1 | 9 | | 0.543694 |
| 3 2 | 2 1 | 10 | | -0.169519 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.166074 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.299045 |
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.160993 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.166074 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.299045 |
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.160993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.161630
Printed all double excitations greater than 0.117796
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375373 10.214431
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.375373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.375363 10.214145
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.645948367880777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8132 %
Double Excitation Contribution : 23.1868 %
||T1||/||T2|| : 1.8201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.876006 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.327885 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.201640 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.200808 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.105925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.175286
Printed all double excitations greater than 0.096305
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.515292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3759262029 10.2294723412
2 0.4725893800 12.8598111920
3 0.4757905440 12.9469192956
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.645385088144209
@@ 4 2 -105.548721911052056
@@ 4 3 -105.545520747049707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1698 %
Double Excitation Contribution (+/-): 0.3178 % / 7.5124 %
||T1||/||T2|| : 3.4309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.959540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.188265 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.115270 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.114625 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.057983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.192010
Printed all double excitations greater than 0.055965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9319 %
Double Excitation Contribution (+/-): 11.0645 % / 11.0035 %
||T1||/||T2|| : 1.8792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.588140 |
| 2 3 | 2 1 | 15 | | -0.199268 |
| 3 2 | 1 1 | 9 | | 0.588140 |
| 3 2 | 2 1 | 10 | | -0.199268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | 0.096740 |
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.093977 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.178357 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.169554 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | 0.096740 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.093977 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.178357 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.169554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.176558
Printed all double excitations greater than 0.093953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.4537 %
Double Excitation Contribution (+/-): 11.3370 % / 11.2093 %
||T1||/||T2|| : 1.8535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.593034 |
| 2 3 | 2 1 | 15 | | 0.182621 |
| 3 2 | 1 1 | 9 | | 0.593034 |
| 3 2 | 2 1 | 10 | | -0.182621 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | -0.098360 |
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | 0.095147 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.181232 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.171794 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | 0.098360 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.095147 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.181232 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.171794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.176016
Printed all double excitations greater than 0.094966
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= 0.475791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376228 10.237681
2 0.475412 12.936624
3 0.478705 13.026215
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= 0.478705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376196 10.236820
2 0.475225 12.931543
3 0.478512 13.020986
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= 0.478512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376195 10.236783
2 0.475232 12.931720
3 0.478519 13.021159
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.542792491235758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3307 %
Double Excitation Contribution (+/-): 0.3099 % / 7.3594 %
||T1||/||T2|| : 3.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.960383 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.185969 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.114081 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.113400 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.057847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.192178
Printed all double excitations greater than 0.055387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7237 %
Double Excitation Contribution (+/-): 10.0132 % / 10.2630 %
||T1||/||T2|| : 1.9829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.593718 |
| 2 3 | 2 1 | 15 | | -0.204511 |
| 3 2 | 1 1 | 9 | | 0.593718 |
| 3 2 | 2 1 | 10 | | -0.204511 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | 0.091927 |
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.090362 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.168491 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.162213 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | 0.091927 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.090362 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.168491 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.162213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.178576
Printed all double excitations greater than 0.090058
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2768 %
Double Excitation Contribution (+/-): 10.2621 % / 10.4611 %
||T1||/||T2|| : 1.9559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.599001 |
| 2 3 | 2 1 | 15 | | 0.187381 |
| 3 2 | 1 1 | 9 | | 0.599001 |
| 3 2 | 2 1 | 10 | | -0.187381 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | -0.093495 |
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | 0.091513 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.171270 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.164408 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | 0.093495 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.091513 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.171270 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.164408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.178075
Printed all double excitations greater than 0.091045
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= 0.475232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376238 10.237955
2 0.475441 12.937416
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= 0.475441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376239 10.237995
2 0.475431 12.937128
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.545880569181293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3407 %
Double Excitation Contribution (+/-): 0.3092 % / 7.3501 %
||T1||/||T2|| : 3.4722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.960436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.185840 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.114012 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.113348 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.057810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.192188
Printed all double excitations greater than 0.055351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8648 %
Double Excitation Contribution (+/-): 9.9317 % / 10.2036 %
||T1||/||T2|| : 1.9916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.594208 |
| 2 3 | 2 1 | 15 | | -0.204768 |
| 3 2 | 1 1 | 9 | | 0.594208 |
| 3 2 | 2 1 | 10 | | -0.204768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | 0.091541 |
| 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.090057 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.167708 |
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.161626 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | 0.091541 |
| 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.090057 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.167708 |
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.161626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.178734
Printed all double excitations greater than 0.089745
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376899 10.255931
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376903 10.256052
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.644408303377148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7191 %
Double Excitation Contribution (+/-): 0.2915 % / 6.9894 %
||T1||/||T2|| : 3.5686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 7 | | 0.962414 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.180350 |
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.111134 |
| 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.110412 |
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.057428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.192582
Printed all double excitations greater than 0.053966
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.7690901334
Total MP2 energy: -106.0088390592
Total CC2 energy: -106.0358344438
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1098393 | 2.98888 | 24106.946 | 83.02 |
| ^1A1 | 2 | 0.1501010 | 4.08446 | 32943.367 | 83.93 |
| ^1A1 | 3 | 0.1947402 | 5.29915 | 42740.532 | 82.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0638387 | 1.73714 | 14010.979 | 98.59 |
| ^3A1 | 2 | 0.1427344 | 3.88400 | 31326.572 | 94.55 |
| ^3A1 | 3 | 0.1919729 | 5.22385 | 42133.187 | 93.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1289186 | 3.50805 | 28294.360 | 78.39 |
| ^1B1 | 2 | 0.2556788 | 6.95737 | 56115.011 | 82.03 |
| ^1B1 | 3 | 0.4002515 | 10.89140 | 87845.052 | 82.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1313567 | 3.57440 | 28829.470 | 93.98 |
| ^3B1 | 2 | 0.2529485 | 6.88308 | 55515.769 | 95.23 |
| ^3B1 | 3 | 0.3967957 | 10.79736 | 87086.586 | 95.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1289186 | 3.50805 | 28294.360 | 78.39 |
| ^1B2 | 2 | 0.2556788 | 6.95737 | 56115.011 | 82.03 |
| ^1B2 | 3 | 0.4002515 | 10.89140 | 87845.052 | 82.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1313567 | 3.57440 | 28829.470 | 93.98 |
| ^3B2 | 2 | 0.2529485 | 6.88308 | 55515.769 | 95.23 |
| ^3B2 | 3 | 0.3967957 | 10.79736 | 87086.586 | 95.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3674562 | 9.99899 | 80647.320 | 83.14 |
| ^1A2 | 2 | 0.4221330 | 11.48682 | 92647.495 | 80.32 |
| ^1A2 | 3 | 0.4234359 | 11.52228 | 92933.436 | 80.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3705330 | 10.08271 | 81322.583 | 95.31 |
| ^3A2 | 2 | 0.4216937 | 11.47487 | 92551.067 | 90.73 |
| ^3A2 | 3 | 0.4237500 | 11.53082 | 93002.372 | 90.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.9259951146
2 ^1A1 -105.8857334201
3 ^1A1 -105.8410942476
1 ^3A1 -105.9719957277
2 ^3A1 -105.8931000767
3 ^3A1 -105.8438615166
1 ^1B1 -105.9069158520
2 ^1B1 -105.7801556370
3 ^1B1 -105.6355829333
1 ^3B1 -105.9044777116
2 ^3B1 -105.7828859859
3 ^3B1 -105.6390387605
1 ^1B2 -105.9069158520
2 ^1B2 -105.7801556370
3 ^1B2 -105.6355829333
1 ^3B2 -105.9044777116
2 ^3B2 -105.7828859859
3 ^3B2 -105.6390387605
1 ^1A2 -105.6683782153
2 ^1A2 -105.6137013943
3 ^1A2 -105.6123985505
1 ^3A2 -105.6653014906
2 ^3A2 -105.6141407485
3 ^3A2 -105.6120844526
Total SCF energy: -105.7690901334
Total RSTAR energy: -106.0358344438
Total CCSD energy: -106.0077962958
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1100865 | 2.99561 | 24161.204 | 84.64 |
| ^1A1 | 2 | 0.1702303 | 4.63220 | 37361.228 | 89.33 |
| ^1A1 | 3 | 0.2237070 | 6.08738 | 49098.000 | 89.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0482148 | 1.31199 | 10581.924 | 98.93 |
| ^3A1 | 2 | 0.1595515 | 4.34162 | 35017.504 | 96.75 |
| ^3A1 | 3 | 0.2187514 | 5.95253 | 48010.377 | 96.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1551720 | 4.22244 | 34056.309 | 87.17 |
| ^1B1 | 2 | 0.2661996 | 7.24366 | 58424.053 | 87.19 |
| ^1B1 | 3 | 0.4197072 | 11.42081 | 92115.073 | 88.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1511253 | 4.11233 | 33168.167 | 96.56 |
| ^3B1 | 2 | 0.2604976 | 7.08850 | 57172.611 | 96.58 |
| ^3B1 | 3 | 0.4119944 | 11.21094 | 90422.321 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1551720 | 4.22244 | 34056.309 | 87.17 |
| ^1B2 | 2 | 0.2661996 | 7.24366 | 58424.053 | 87.19 |
| ^1B2 | 3 | 0.4197072 | 11.42081 | 92115.073 | 88.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1511253 | 4.11233 | 33168.167 | 96.56 |
| ^3B2 | 2 | 0.2604976 | 7.08850 | 57172.611 | 96.58 |
| ^3B2 | 3 | 0.4119944 | 11.21094 | 90422.321 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3754986 | 10.21784 | 82412.420 | 87.80 |
| ^1A2 | 2 | 0.5136365 | 13.97676 | 112730.173 | 92.84 |
| ^1A2 | 3 | 0.5156394 | 14.03126 | 113169.771 | 93.04 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3761836 | 10.23648 | 82562.749 | 96.64 |
| ^3A2 | 2 | 0.5098773 | 13.87447 | 111905.133 | 97.45 |
| ^3A2 | 3 | 0.5152924 | 14.02182 | 113093.607 | 97.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.8977097492
2 ^1A1 -105.8375660156
3 ^1A1 -105.7840893436
1 ^3A1 -105.9595815034
2 ^3A1 -105.8482448063
3 ^3A1 -105.7890449220
1 ^1B1 -105.8526243321
2 ^1B1 -105.7415967217
3 ^1B1 -105.5880891353
1 ^3B1 -105.8566710046
2 ^3B1 -105.7472987095
3 ^3B1 -105.5958018818
1 ^1B2 -105.8526243321
2 ^1B2 -105.7415967217
3 ^1B2 -105.5880891353
1 ^3B2 -105.8566710046
2 ^3B2 -105.7472987095
3 ^3B2 -105.5958018818
1 ^1A2 -105.6322976791
2 ^1A2 -105.4941598294
3 ^1A2 -105.4921568719
1 ^3A2 -105.6316127267
2 ^3A2 -105.4979189879
3 ^3A2 -105.4925039035
Total SCF energy: -105.7690901334
Total RSTAR energy: -106.0077962958
Total CC3 energy: -106.0213112910
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1075327 | 2.92611 | 23600.689 | 74.54 |
| ^1A1 | 2 | 0.1673328 | 4.55336 | 36725.309 | 79.27 |
| ^1A1 | 3 | 0.2188081 | 5.95407 | 48022.827 | 79.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0594650 | 1.61812 | 13051.055 | 98.50 |
| ^3A1 | 2 | 0.1608212 | 4.37617 | 35296.176 | 92.78 |
| ^3A1 | 3 | 0.2158654 | 5.87400 | 47376.986 | 92.05 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1524601 | 4.14865 | 33461.115 | 75.64 |
| ^1B1 | 2 | 0.2646876 | 7.20252 | 58092.208 | 76.30 |
| ^1B1 | 3 | 0.4191458 | 11.40554 | 91991.875 | 77.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1505661 | 4.09711 | 33045.436 | 92.50 |
| ^3B1 | 2 | 0.2605535 | 7.09002 | 57184.879 | 92.78 |
| ^3B1 | 3 | 0.4133902 | 11.24892 | 90728.658 | 93.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1524601 | 4.14865 | 33461.115 | 75.64 |
| ^1B2 | 2 | 0.2646876 | 7.20252 | 58092.208 | 76.30 |
| ^1B2 | 3 | 0.4191458 | 11.40554 | 91991.875 | 77.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1505661 | 4.09711 | 33045.436 | 92.50 |
| ^3B2 | 2 | 0.2605535 | 7.09002 | 57184.879 | 92.78 |
| ^3B2 | 3 | 0.4133902 | 11.24892 | 90728.658 | 93.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3753629 | 10.21414 | 82382.638 | 76.81 |
| ^1A2 | 2 | 0.4772998 | 12.98799 | 104755.198 | 65.31 |
| ^1A2 | 3 | 0.4792150 | 13.04010 | 105175.540 | 65.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3769030 | 10.25605 | 82720.644 | 92.72 |
| ^3A2 | 2 | 0.4754307 | 12.93713 | 104344.981 | 79.86 |
| ^3A2 | 3 | 0.4785188 | 13.02116 | 105022.736 | 79.28 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.9137786380
2 ^1A1 -105.8539784708
3 ^1A1 -105.8025031889
1 ^3A1 -105.9618463074
2 ^3A1 -105.8604900784
3 ^3A1 -105.8054458568
1 ^1B1 -105.8688512313
2 ^1B1 -105.7566237114
3 ^1B1 -105.6021654652
1 ^3B1 -105.8707452037
2 ^3B1 -105.7607578083
3 ^3B1 -105.6079211046
1 ^1B2 -105.8688512313
2 ^1B2 -105.7566237114
3 ^1B2 -105.6021654652
1 ^3B2 -105.8707452037
2 ^3B2 -105.7607578083
3 ^3B2 -105.6079211046
1 ^1A2 -105.6459483679
2 ^1A2 -105.5440114871
3 ^1A2 -105.5420962665
1 ^3A2 -105.6444083034
2 ^3A2 -105.5458805692
3 ^3A2 -105.5427924912
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1414.693 199.996
Date and time (Linux) : Wed Oct 9 16:40:12 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 23 minutes 35 seconds
Total wall time used in DALTON: 3 minutes 20 seconds
Date and time (Linux) : Wed Oct 9 16:40:12 2019
Host name : nazare066.cluster
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