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BSE-PES/Data/diatomics/LIF/DZ/lif_lif-25.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 16:41:02 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 0.67424223 Isotope 1
3 : 0.00000000 0.00000000 -1.82575777 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 -1.8257577685
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6742422315
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.967581 0.000000 1.000000 0.000000
IC 8.967581 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 56356.22 MHz ( 1.879841 cm-1)
@ Nuclear repulsion energy : 10.800000000000 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 0.59090678 1.50193512 5.00991629
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383218 -2.540495 -1.578673 -0.700620 -0.180659
-0.105535
Huckel EWMO eigenvalues for symmetry : 2
-0.738449 -0.121551
Huckel EWMO eigenvalues for symmetry : 3
-0.738449 -0.121551
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:41:02 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.819874360 1.49D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.973675
@ MULPOP Li 0.68; F -0.68;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.890067952 7.06D-01 -7.02D-02 4 1 1 0
Virial theorem: -V/T = 2.007309
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.908501072 6.91D-02 -1.84D-02 4 1 1 0
Virial theorem: -V/T = 1.996051
@ MULPOP Li 0.62; F -0.62;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.909389808 1.88D-02 -8.89D-04 4 1 1 0
Virial theorem: -V/T = 1.996152
@ MULPOP Li 0.62; F -0.62;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.909475403 3.63D-03 -8.56D-05 4 1 1 0
Virial theorem: -V/T = 1.996136
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 6 -106.909478727 6.36D-04 -3.32D-06 4 1 1 0
Virial theorem: -V/T = 1.996141
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 7 -106.909478802 1.46D-04 -7.45D-08 4 1 1 0
Virial theorem: -V/T = 1.996147
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 8 -106.909478804 1.81D-05 -2.15D-09 4 1 1 0
Virial theorem: -V/T = 1.996146
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 9 -106.909478804 1.75D-06 -4.19D-11 4 1 1 0
Virial theorem: -V/T = 1.996146
@ MULPOP Li 0.62; F -0.62;
-----------------------------------------------------------------------------
@ 10 -106.909478804 2.74D-07 -2.70D-13 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.909478803898 2.74D-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 -26.12677220 -2.42601820 -1.40533803 -0.51830255 0.00388594
0.08479281 0.15661626 0.31018448 0.37256337 0.52479235
0.77905242 1.75382685 2.43775510 4.10763965 4.13118837
8.38620925
2 B1 -0.49845425 0.05233020 0.20983242 0.44915376 1.82884608
4.11347968
3 B2 -0.49845425 0.05233020 0.20983242 0.44915376 1.82884608
4.11347968
4 A2 0.37256337 4.13118837
E(LUMO) : 0.00388594 au (symmetry 1)
- E(HOMO) : -0.49845425 au (symmetry 3)
------------------------------------------
gap : 0.50234020 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.033 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.909478803898
@ Nuclear repulsion: 10.800000000000
@ Electronic energy: -117.709478803898
@ Final gradient norm: 0.000000274388
Date and time (Linux) : Wed Oct 9 16:41:02 2019
Host name : nazare079.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 -0.9956 -0.1552 0.2074 -0.1481 0.1593 0.3686
2 Li :s -0.0014 -0.0161 -0.0051 0.0569 -0.0769 0.1899 1.1617
3 Li :s 0.0002 0.0032 -0.0008 0.0566 0.9043 -0.5069 -1.5396
4 Li :pz -0.0008 0.0047 0.0405 -0.0481 -0.1518 0.4570 -0.7152
5 Li :pz 0.0002 -0.0022 -0.0066 0.0502 -0.4538 -1.0787 0.3253
6 Li :dxx 0.0002 0.0037 0.0053 -0.0347 -0.0086 -0.0813 0.0808
7 Li :dyy 0.0002 0.0037 0.0053 -0.0347 -0.0086 -0.0813 0.0808
8 Li :dzz -0.0001 0.0040 0.0137 -0.0068 0.0196 0.0433 0.1937
9 F :s -1.0006 0.0014 -0.0107 0.0072 0.0032 0.0128 -0.0081
10 F :s -0.0040 -0.0582 0.9389 0.0877 -0.0206 0.1174 0.0080
11 F :s 0.0024 0.0080 0.0377 -0.0427 -0.0416 -0.1178 0.0757
12 F :pz 0.0005 0.0356 -0.0510 0.9454 0.0053 0.0436 0.0500
13 F :pz -0.0005 -0.0107 -0.0179 0.0762 0.0160 0.0755 -0.0806
Orbital 8 9 10 11 12 13 14
1 Li :s 0.3190 0.0000 -0.4331 1.3074 0.5882 0.7684 0.1300
2 Li :s 0.7996 0.0000 -1.0417 4.8109 1.0460 1.7299 0.2632
3 Li :s -0.7552 -0.0000 0.5020 0.1697 -0.1882 -0.2950 0.0451
4 Li :pz 0.7827 -0.0000 -1.3822 0.4015 -0.0103 1.1118 0.0242
5 Li :pz -0.4675 0.0000 0.4388 -0.1895 -0.1061 -0.3138 -0.0222
6 Li :dxx 0.2622 -0.4998 0.2831 -1.2445 -0.1265 -0.3324 -0.0742
7 Li :dyy 0.2622 0.4998 0.2831 -1.2445 -0.1265 -0.3324 -0.0742
8 Li :dzz -0.3012 -0.0000 -0.7021 -1.1756 -0.3765 0.1141 -0.0954
9 F :s -0.0021 0.0000 -0.0749 0.0246 0.0025 0.7576 0.0134
10 F :s -0.1471 0.0000 0.1134 -0.0188 0.0126 3.0695 0.0734
11 F :s -0.0679 -0.0000 1.4074 -0.4689 0.0504 -4.9219 -0.0621
12 F :pz 0.1764 -0.0000 0.0794 0.0657 -1.3900 -0.0304 -0.0613
13 F :pz 0.1244 0.0000 -0.0927 0.4488 1.9239 0.2376 0.1090
14 F :dxx 0.0027 -0.0041 -0.0283 0.0078 -0.0069 0.1515 0.2847
15 F :dyy 0.0027 0.0041 -0.0283 0.0078 -0.0069 0.1515 0.2847
16 F :dzz -0.0028 0.0000 -0.0232 0.0031 0.0094 0.1534 -0.5842
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :px -0.1516 0.0782 1.2275 0.5816 -0.4773 0.1015
2 Li :px 0.0233 -1.0407 -0.7420 -0.1967 0.1281 -0.0489
3 Li :dxz -0.0578 0.1000 -0.3067 1.1195 -0.4572 0.0595
4 F :px -0.9012 0.0996 -0.1769 -0.2991 -1.4030 0.0610
5 F :px -0.0425 -0.0062 -0.0368 -0.3829 2.0309 -0.1116
6 F :dxz 0.0115 -0.0005 -0.0043 -0.0005 0.0196 1.0018
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :py -0.1516 0.0782 1.2275 0.5816 -0.4773 0.1015
2 Li :py 0.0233 -1.0407 -0.7420 -0.1967 0.1281 -0.0489
3 Li :dyz -0.0578 0.1000 -0.3067 1.1195 -0.4572 0.0595
4 F :py -0.9012 0.0996 -0.1769 -0.2991 -1.4030 0.0610
5 F :py -0.0425 -0.0062 -0.0368 -0.3829 2.0309 -0.1116
6 F :dyz 0.0115 -0.0005 -0.0043 -0.0005 0.0196 1.0018
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 Li :dxy -0.9996 -0.0546
2 F :dxy -0.0081 1.0010
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 16:41:02 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 58
Number of t2 amplitudes : 3072
Total number of amplitudes in ccsd : 3130
Iter. 1: Coupled cluster MP2 energy : -107.1216691321857581
Iter. 1: Coupled cluster CC2 energy : -107.1214455723786472
Iter. 2: Coupled cluster CC2 energy : -107.1242803798237446
Iter. 3: Coupled cluster CC2 energy : -107.1253082849692646
Iter. 4: Coupled cluster CC2 energy : -107.1253269541148541
Iter. 5: Coupled cluster CC2 energy : -107.1253179152573125
Iter. 6: Coupled cluster CC2 energy : -107.1253260490312158
Iter. 7: Coupled cluster CC2 energy : -107.1253282510380131
Iter. 8: Coupled cluster CC2 energy : -107.1253274337117034
Iter. 9: Coupled cluster CC2 energy : -107.1253273706902860
Iter. 10: Coupled cluster CC2 energy : -107.1253273870200786
Iter. 11: Coupled cluster CC2 energy : -107.1253273222379221
Iter. 12: Coupled cluster CC2 energy : -107.1253273067671472
Iter. 13: Coupled cluster CC2 energy : -107.1253273182339285
Iter. 14: Coupled cluster CC2 energy : -107.1253273189252155
CC2 energy converged to within 0.10D-07 is -107.125327318925
Final 2-norm of the CC vector function: 1.63434302D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9094788039
Total MP2 energy: -107.1216691322
Total CC2 energy: -107.1253273189
+--------------------------------------------+
! 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. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2147578374 5.8438580250
2 0.2965385103 8.0692233381
3 0.3039308917 8.2703802667
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.910569481546403
@@ 1 2 -106.828788808579972
@@ 1 3 -106.821396427249553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3844 %
Double Excitation Contribution : 7.6156 %
||T1||/||T2|| : 3.4830
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 | | 0.886849 |
| 1 1 | 2 4 | 38 | | -0.299551 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.078898 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.074593 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.062393 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.084452 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.091151 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.057969 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.062393 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.084452 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.091151 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.057969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192234
Printed all double excitations greater than 0.055193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3618 %
Double Excitation Contribution : 6.6382 %
||T1||/||T2|| : 3.7503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.647169 |
| 2 2 | 2 1 | 50 | | -0.207418 |
| 3 3 | 1 1 | 54 | | -0.647169 |
| 3 3 | 2 1 | 55 | | 0.207418 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.076885 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.072803 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061843 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061843 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.076885 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.072803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193248
Printed all double excitations greater than 0.051529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7330 %
Double Excitation Contribution : 7.2670 %
||T1||/||T2|| : 3.5722
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 | | 0.645023 |
| 2 2 | 1 1 | 49 | | 0.455032 |
| 3 3 | 1 1 | 54 | | 0.455032 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.054142 |
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.065030 |
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.065030 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.062802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9195
Printed all single excitations greater than 0.192596
Printed all double excitations greater than 0.053915
--------------------------
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. 54
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2139683667 5.8223754358
2 0.2895170469 7.8781595973
3 0.2944812967 8.0132437084
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.911358952196451
@@ 1 2 -106.835810272070972
@@ 1 3 -106.830846022180751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8954 %
Double Excitation Contribution (+/-): 1.1547 % / 1.9499 %
||T1||/||T2|| : 5.5866
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 | | 0.903676 |
| 1 1 | 2 4 | 38 | | -0.314550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.038287 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.038071 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.037695 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.042931 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.042303 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.046376 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.037695 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.042931 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.042303 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.046376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7814 %
Double Excitation Contribution (+/-): 0.9478 % / 1.2708 %
||T1||/||T2|| : 6.6387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.641824 |
| 2 2 | 2 1 | 50 | | -0.247799 |
| 3 3 | 1 1 | 54 | | 0.641824 |
| 3 3 | 2 1 | 55 | | -0.247799 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.034358 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.039210 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.030007 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.030007 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.034358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6155 %
Double Excitation Contribution (+/-): 0.6770 % / 1.7075 %
||T1||/||T2|| : 6.3983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.654685 |
| 2 2 | 2 1 | 50 | | 0.226881 |
| 3 3 | 1 1 | 54 | | 0.654685 |
| 3 3 | 2 1 | 55 | | -0.226881 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035724 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.044193 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.033265 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.031575 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.033265 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.031575 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030884
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2259844236 6.1493489765
2 0.2867876620 7.8038892584
3 0.3167324104 8.6187273120
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.899342895306788
@@ 2 2 -106.838539656885231
@@ 2 3 -106.808594908494371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5437 %
Double Excitation Contribution : 7.4563 %
||T1||/||T2|| : 3.5230
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 | | 0.886820 |
| 1 2 | 2 1 | 22 | | -0.303739 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.064243 |
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.062032 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.073314 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098225 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.098409 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059600 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.060793 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.082071 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.085731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192399
Printed all double excitations greater than 0.054612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5512 %
Double Excitation Contribution : 7.4488 %
||T1||/||T2|| : 3.5249
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 | | 0.912840 |
| 2 1 | 2 4 | 17 | | -0.288325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070267 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.083408 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.095091 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059419 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.063779 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.080717 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.093387 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059401 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.077329 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.076007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192407
Printed all double excitations greater than 0.054585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1214 %
Double Excitation Contribution : 6.8786 %
||T1||/||T2|| : 3.6794
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 | | 0.265184 |
| 1 2 | 2 1 | 22 | | 0.884023 |
| 1 2 | 3 1 | 23 | | 0.234331 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.062164 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.068383 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.080425 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.098792 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060179 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.057281 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.068857 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.083202 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.054594 |
| 4 1 3 1 | 2 1 1 4 | 34 37 | 1258 | 0.058148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.192999
Printed all double excitations greater than 0.052454
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2253172066 6.1311930785
2 0.2855459777 7.7701013095
3 0.3133558400 8.5268461564
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.900010112305210
@@ 2 2 -106.839781341198844
@@ 2 3 -106.811971478936499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3711 %
Double Excitation Contribution (+/-): 0.8196 % / 1.8093 %
||T1||/||T2|| : 6.0860
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 | | 0.902257 |
| 1 2 | 2 1 | 22 | | -0.328079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.032574 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.033051 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.044945 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.049578 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036339 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.041656 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040201 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.043564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197354
Printed all double excitations greater than 0.032428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1119 %
Double Excitation Contribution (+/-): 1.0219 % / 1.8662 %
||T1||/||T2|| : 5.7987
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 | | 0.928473 |
| 2 1 | 2 4 | 17 | | -0.310272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.040976 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.043824 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047888 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.037739 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.040957 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043277 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047385 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.039093 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.038795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5262 %
Double Excitation Contribution (+/-): 0.7639 % / 1.7098 %
||T1||/||T2|| : 6.2789
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 | | 0.290178 |
| 1 2 | 2 1 | 22 | | 0.889288 |
| 1 2 | 3 1 | 23 | | 0.249505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | (-) 1267 | 0.031592 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.040018 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.046125 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.031475 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.034341 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.036855 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.041624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031456
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2618
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2259844236 6.1493489765
2 0.2867876620 7.8038892584
3 0.3167324104 8.6187273120
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.899342895306773
@@ 3 2 -106.838539656885231
@@ 3 3 -106.808594908494371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5437 %
Double Excitation Contribution : 7.4563 %
||T1||/||T2|| : 3.5230
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 | | 0.886820 |
| 1 3 | 2 1 | 24 | | -0.303739 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.085731 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.073314 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098225 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.098409 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059600 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.064243 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.062032 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.060793 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.082071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192399
Printed all double excitations greater than 0.054612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5512 %
Double Excitation Contribution : 7.4488 %
||T1||/||T2|| : 3.5249
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 | | 0.912840 |
| 3 1 | 2 4 | 17 | | -0.288325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.063779 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.080717 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.093387 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.059401 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070267 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.083408 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.095091 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.059419 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.077329 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.076007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.192407
Printed all double excitations greater than 0.054585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1214 %
Double Excitation Contribution : 6.8786 %
||T1||/||T2|| : 3.6794
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 | | 0.265184 |
| 1 3 | 2 1 | 24 | | 0.884023 |
| 1 3 | 3 1 | 25 | | 0.234331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 3 4 | 14 41 | 1374 | 0.058148 |
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.062164 |
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.057281 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.068857 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.083202 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.054594 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.068383 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.080425 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.098792 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.192999
Printed all double excitations greater than 0.052454
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5202
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2253172066 6.1311930785
2 0.2855459777 7.7701013095
3 0.3133558400 8.5268461564
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.900010112305196
@@ 3 2 -106.839781341198844
@@ 3 3 -106.811971478936499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3711 %
Double Excitation Contribution (+/-): 0.8196 % / 1.8093 %
||T1||/||T2|| : 6.0860
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 | | 0.902257 |
| 1 3 | 2 1 | 24 | | -0.328079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.043564 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.033051 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.044945 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.049578 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.032574 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.041656 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036339 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197354
Printed all double excitations greater than 0.032428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1119 %
Double Excitation Contribution (+/-): 1.0219 % / 1.8662 %
||T1||/||T2|| : 5.7987
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 | | 0.928473 |
| 3 1 | 2 4 | 17 | | -0.310272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.040957 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.047385 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.040976 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043824 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.047888 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.039093 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.038795 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.037739 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5262 %
Double Excitation Contribution (+/-): 0.7639 % / 1.7098 %
||T1||/||T2|| : 6.2789
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 | | 0.290178 |
| 1 3 | 2 1 | 24 | | 0.889288 |
| 1 3 | 3 1 | 25 | | 0.249505 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.034341 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.041624 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | (-) 1388 | 0.031592 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.040018 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.046125 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.031475 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.036855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031456
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2218
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2965393495 8.0692461716
2 0.2980169046 8.1094524920
3 0.3999274574 10.8825797006
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.828787969461374
@@ 4 2 -106.827310414331905
@@ 4 3 -106.725399861481904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7673 %
Double Excitation Contribution : 7.2327 %
||T1||/||T2|| : 3.5814
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 | | 0.645101 |
| 2 3 | 2 1 | 15 | | -0.206753 |
| 3 2 | 1 1 | 9 | | 0.645110 |
| 3 2 | 2 1 | 10 | | -0.206756 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 5 1 3 | 9 29 | 1669 | -0.053806 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.064487 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.071170 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.057088 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063055 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.057088 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.063056 |
| 2 1 3 1 | 3 9 1 4 | 16 45 | 1964 | -0.053804 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.064487 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.071170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.192632
Printed all double excitations greater than 0.053787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0763 %
Double Excitation Contribution : 6.9237 %
||T1||/||T2|| : 3.6665
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 | | 0.646695 |
| 2 3 | 2 1 | 15 | | -0.205447 |
| 3 2 | 1 1 | 9 | | -0.646632 |
| 3 2 | 2 1 | 10 | | 0.205427 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.063026 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.070949 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.056815 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.063244 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.056810 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.063238 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.063032 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.070956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192952
Printed all double excitations greater than 0.052626
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0236 %
Double Excitation Contribution : 6.9764 %
||T1||/||T2|| : 3.6516
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 | | 0.204259 |
| 2 3 | 2 1 | 15 | | 0.646676 |
| 3 2 | 1 1 | 9 | | 0.204275 |
| 3 2 | 2 1 | 10 | | 0.646729 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.062670 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.059460 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.068162 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.066965 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.062666 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.059455 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.068158 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.066960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.192897
Printed all double excitations greater than 0.052826
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4418
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2944815894 8.0132516711
2 0.2974673649 8.0944987559
3 0.3973674654 10.8129187746
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.830845729556444
@@ 4 2 -106.827859954035304
@@ 4 3 -106.727959853487661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6156 %
Double Excitation Contribution (+/-): 0.6770 % / 1.7075 %
||T1||/||T2|| : 6.3983
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 | | 0.654683 |
| 2 3 | 2 1 | 15 | | -0.226871 |
| 3 2 | 1 1 | 9 | | 0.654691 |
| 3 2 | 2 1 | 10 | | -0.226873 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.031463 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.035707 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.031598 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.031598 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.031462 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.035706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4692 %
Double Excitation Contribution (+/-): 0.7077 % / 1.8231 %
||T1||/||T2|| : 6.2059
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 | | -0.660775 |
| 2 3 | 2 1 | 15 | | 0.212679 |
| 3 2 | 1 1 | 9 | | 0.660830 |
| 3 2 | 2 1 | 10 | | -0.212696 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032810 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.036456 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.032064 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032067 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.032807 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.036453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5862 %
Double Excitation Contribution (+/-): 0.7143 % / 1.6994 %
||T1||/||T2|| : 6.3584
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 | | 0.225605 |
| 2 3 | 2 1 | 15 | | 0.654106 |
| 3 2 | 1 1 | 9 | | 0.225653 |
| 3 2 | 2 1 | 10 | | 0.654226 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.033249 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.033243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.197572
Printed all double excitations greater than 0.031073
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 : -107.1253273189252155
Iter. 1: Coupled cluster CCSD energy : -107.1184308129359408
Iter. 2: Coupled cluster CCSD energy : -107.1205656326630304
Iter. 3: Coupled cluster CCSD energy : -107.1217641046999205
Iter. 4: Coupled cluster CCSD energy : -107.1216922745161071
Iter. 5: Coupled cluster CCSD energy : -107.1216696124892849
Iter. 6: Coupled cluster CCSD energy : -107.1216523878429854
Iter. 7: Coupled cluster CCSD energy : -107.1216447358904418
Iter. 8: Coupled cluster CCSD energy : -107.1216423739145966
Iter. 9: Coupled cluster CCSD energy : -107.1216425160782677
Iter. 10: Coupled cluster CCSD energy : -107.1216425459243879
Iter. 11: Coupled cluster CCSD energy : -107.1216425567124730
Iter. 12: Coupled cluster CCSD energy : -107.1216425543950663
CCSD energy converged to within 0.10D-07 is -107.121642554395
Final 2-norm of the CC vector function: 4.63631241D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9094788039
Total RSTAR energy: -107.1253273189
Total CCSD energy: -107.1216425544
+--------------------------------------------+
! 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 0.2544614579 6.9242484968
2 0.3224054872 8.7730995825
3 0.3390014132 9.2246977019
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.867181096522501
@@ 1 2 -106.799237067233705
@@ 1 3 -106.782641141210149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4831 %
Double Excitation Contribution : 4.5169 %
||T1||/||T2|| : 4.5977
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 | | 0.880279 |
| 1 1 | 2 4 | 38 | | -0.350168 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.050589 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.067893 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.053224 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.066607 |
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050004 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.053224 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.066607 |
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.042506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5150 %
Double Excitation Contribution : 4.4850 %
||T1||/||T2|| : 4.6148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.634722 |
| 2 2 | 2 1 | 50 | | -0.255944 |
| 3 3 | 1 1 | 54 | | -0.634722 |
| 3 3 | 2 1 | 55 | | 0.255944 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.059311 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.064444 |
| 2 2 2 2 | 4 1 1 1 | 52 49 | 1375 | 0.043157 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.043446 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.043446 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.059311 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.064444 |
| 3 3 3 3 | 4 1 1 1 | 57 54 | 1650 | -0.043157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195464
Printed all double excitations greater than 0.042355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4723 %
Double Excitation Contribution : 4.5277 %
||T1||/||T2|| : 4.5920
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 | | 0.548311 |
| 2 2 | 1 1 | 49 | | 0.520576 |
| 3 3 | 1 1 | 54 | | 0.520576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | -0.043125 |
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.043301 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.049633 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.043301 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.049633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9237
Printed all single excitations greater than 0.195420
Printed all double excitations greater than 0.042557
--------------------------
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 0.2526656774 6.8753828250
2 0.3112910350 8.4706599558
3 0.3184537137 8.6655663565
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.868976876973676
@@ 1 2 -106.810351519348060
@@ 1 3 -106.803188840697146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3643 %
Double Excitation Contribution (+/-): 0.5007 % / 1.1351 %
||T1||/||T2|| : 7.7547
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 | | 0.884789 |
| 1 1 | 2 4 | 38 | | -0.366503 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | -0.033988 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.026936 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.027453 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.033590 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.026936 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.027453 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.033590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7284 %
Double Excitation Contribution (+/-): 0.4935 % / 0.7781 %
||T1||/||T2|| : 8.8116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.615593 |
| 2 2 | 2 1 | 50 | | -0.300699 |
| 3 3 | 1 1 | 54 | | 0.615593 |
| 3 3 | 2 1 | 55 | | -0.300699 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.025889 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.025889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6145 %
Double Excitation Contribution (+/-): 0.2951 % / 1.0904 %
||T1||/||T2|| : 8.4367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.633573 |
| 2 2 | 2 1 | 50 | | 0.278756 |
| 3 3 | 1 1 | 54 | | 0.633573 |
| 3 3 | 2 1 | 55 | | -0.278756 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.027307 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.025617 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.024071 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.025335 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.024071 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.025335 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.027307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023541
*******************************************************************************
--------------------------
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 0.2557021392 6.9580091543
2 0.3228405836 8.7849391588
3 0.3439954198 9.3605915345
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.865940415149154
@@ 2 2 -106.798801970798905
@@ 2 3 -106.777647134601992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2447 %
Double Excitation Contribution : 4.7553 %
||T1||/||T2|| : 4.4754
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 | | 0.883354 |
| 1 2 | 2 1 | 22 | | -0.342736 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 3 3 | 14 36 | 1204 | -0.049589 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.045132 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.068714 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.083995 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060834 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.053986 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.065421 |
| 1 1 2 1 | 7 12 1 3 | 27 36 | 1217 | 0.046789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195187
Printed all double excitations greater than 0.043613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5189 %
Double Excitation Contribution : 4.4811 %
||T1||/||T2|| : 4.6169
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 | | 0.893180 |
| 2 1 | 2 4 | 17 | | -0.371815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.054291 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.069139 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.050635 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.051157 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.066736 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.049963 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.048833 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.067468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5089 %
Double Excitation Contribution : 4.4911 %
||T1||/||T2|| : 4.6115
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 | | 0.297058 |
| 1 2 | 2 1 | 22 | | 0.868653 |
| 1 2 | 3 1 | 23 | | 0.285945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | 1262 | -0.049309 |
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.043357 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.059753 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.082607 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060734 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.046373 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.062215 |
| 2 1 1 1 | 2 2 4 4 | 17 38 | 1275 | 0.046855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042385
*******************************************************************************
--------------------------
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 0.2528167376 6.8794933823
2 0.3203052786 8.7159500001
3 0.3396675434 9.2428240275
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.868825816768663
@@ 2 2 -106.801337275809061
@@ 2 3 -106.781975010981014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4759 %
Double Excitation Contribution (+/-): 0.3701 % / 1.1541 %
||T1||/||T2|| : 8.0381
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 | | 0.884412 |
| 1 2 | 2 1 | 22 | | -0.373884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 3 3 | 14 36 | (-) 1204 | 0.024896 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.032032 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.041081 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.030225 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.027388 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.027076 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.033012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4717 %
Double Excitation Contribution (+/-): 0.4402 % / 1.0881 %
||T1||/||T2|| : 8.0270
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 | | 0.895053 |
| 2 1 | 2 4 | 17 | | -0.396726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.025321 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.026461 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033838 |
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025111 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.025791 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.027835 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033589 |
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025068 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.034009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5540 %
Double Excitation Contribution (+/-): 0.3462 % / 1.0998 %
||T1||/||T2|| : 8.2558
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 | | 0.334204 |
| 1 2 | 2 1 | 22 | | 0.858292 |
| 1 2 | 3 1 | 23 | | 0.301258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 1 4 | 4 38 | (-) 1262 | 0.024413 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.029195 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.038154 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | (-) 1270 | -0.029679 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.024202 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.031093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024050
*******************************************************************************
--------------------------
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 0.2557021392 6.9580091543
2 0.3228405836 8.7849391588
3 0.3439954198 9.3605915345
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.865940415149154
@@ 3 2 -106.798801970798905
@@ 3 3 -106.777647134602006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2447 %
Double Excitation Contribution : 4.7553 %
||T1||/||T2|| : 4.4754
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 | | 0.883354 |
| 1 3 | 2 1 | 24 | | -0.342736 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.065421 |
| 3 1 1 1 | 2 4 1 4 | 2 40 | 1328 | 0.046789 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.045132 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.068714 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.083995 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060834 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | 1320 | -0.049589 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.053986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195187
Printed all double excitations greater than 0.043613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5189 %
Double Excitation Contribution : 4.4811 %
||T1||/||T2|| : 4.6169
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 | | 0.893180 |
| 3 1 | 2 4 | 17 | | -0.371815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.051157 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.066736 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.049963 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.054291 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.069139 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.050635 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.048833 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.067468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5089 %
Double Excitation Contribution : 4.4911 %
||T1||/||T2|| : 4.6115
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 | | 0.297058 |
| 1 3 | 2 1 | 24 | | 0.868653 |
| 1 3 | 3 1 | 25 | | 0.285945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | 1378 | -0.049309 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.046373 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.062215 |
| 1 1 3 1 | 4 5 1 4 | 26 41 | 1386 | 0.046855 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.043357 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.059753 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.082607 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042385
*******************************************************************************
--------------------------
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 0.2528167376 6.8794933823
2 0.3203052786 8.7159500001
3 0.3396675434 9.2428240275
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.868825816768648
@@ 3 2 -106.801337275809061
@@ 3 3 -106.781975010981014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4759 %
Double Excitation Contribution (+/-): 0.3701 % / 1.1541 %
||T1||/||T2|| : 8.0381
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 | | 0.884412 |
| 1 3 | 2 1 | 24 | | -0.373884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.033012 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.032032 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.041081 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.030225 |
| 1 1 3 1 | 6 3 1 4 | 28 39 | (-) 1320 | 0.024896 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.027388 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.027076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4717 %
Double Excitation Contribution (+/-): 0.4402 % / 1.0881 %
||T1||/||T2|| : 8.0270
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 | | 0.895053 |
| 3 1 | 2 4 | 17 | | -0.396726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.025791 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.033589 |
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.025068 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.025321 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.026461 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.033838 |
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.025111 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.034009 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.027835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5540 %
Double Excitation Contribution (+/-): 0.3462 % / 1.0998 %
||T1||/||T2|| : 8.2558
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 | | 0.334204 |
| 1 3 | 2 1 | 24 | | 0.858292 |
| 1 3 | 3 1 | 25 | | 0.301258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 4 4 | 18 41 | (-) 1378 | 0.024413 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.031093 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.029195 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.038154 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | (-) 1391 | -0.029679 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.024202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024050
*******************************************************************************
--------------------------
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 0.3224055703 8.7731018448
2 0.3238464142 8.8123092009
3 0.4253382085 11.5740414101
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.799236984096183
@@ 4 2 -106.797796140228286
@@ 4 3 -106.696304345915678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2106 %
Double Excitation Contribution : 4.7894 %
||T1||/||T2|| : 4.4586
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 | | 0.633713 |
| 2 3 | 2 1 | 15 | | -0.255527 |
| 3 2 | 1 1 | 9 | | 0.633713 |
| 3 2 | 2 1 | 10 | | -0.255527 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.046965 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.059567 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.048154 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.048154 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.046965 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.059567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043769
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4923 %
Double Excitation Contribution : 4.5077 %
||T1||/||T2|| : 4.6027
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 | | 0.634836 |
| 2 3 | 2 1 | 15 | | -0.255377 |
| 3 2 | 1 1 | 9 | | -0.634837 |
| 3 2 | 2 1 | 10 | | 0.255377 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 4 | 1 46 | 1967 | 0.042732 |
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.045124 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.058799 |
| 3 1 2 1 | 4 5 1 3 | 12 29 | 1672 | -0.042732 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.047955 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.047955 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.045124 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.058799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195440
Printed all double excitations greater than 0.042463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2815 %
Double Excitation Contribution : 4.7185 %
||T1||/||T2|| : 4.4937
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 | | 0.266733 |
| 2 3 | 2 1 | 15 | | 0.630606 |
| 3 2 | 1 1 | 9 | | 0.266739 |
| 3 2 | 2 1 | 10 | | 0.630620 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.045706 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.048272 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.051570 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.059277 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.045705 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.048271 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.051569 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.059276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195224
Printed all double excitations greater than 0.043444
*******************************************************************************
--------------------------
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 0.3184489330 8.6654362673
2 0.3231777227 8.7941131811
3 0.4222294801 11.4894486067
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.803193621389113
@@ 4 2 -106.798464831671353
@@ 4 3 -106.699413074334856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6145 %
Double Excitation Contribution (+/-): 0.2951 % / 1.0904 %
||T1||/||T2|| : 8.4365
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 | | 0.633571 |
| 2 3 | 2 1 | 15 | | -0.278752 |
| 3 2 | 1 1 | 9 | | 0.633572 |
| 3 2 | 2 1 | 10 | | -0.278753 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.029265 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.029265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.023542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5255 %
Double Excitation Contribution (+/-): 0.3097 % / 1.1648 %
||T1||/||T2|| : 8.1744
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 | | -0.643427 |
| 2 3 | 2 1 | 15 | | 0.261990 |
| 3 2 | 1 1 | 9 | | 0.643425 |
| 3 2 | 2 1 | 10 | | -0.261990 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.030150 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.030150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5396 %
Double Excitation Contribution (+/-): 0.3324 % / 1.1280 %
||T1||/||T2|| : 8.2143
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 | | 0.293768 |
| 2 3 | 2 1 | 15 | | 0.628337 |
| 3 2 | 1 1 | 9 | | 0.293768 |
| 3 2 | 2 1 | 10 | | 0.628335 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.028716 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.028716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024169
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 : -107.1216425543950663
Iter. 1: Coupled cluster CC3 energy : -107.1254010055649957
Iter. 2: Coupled cluster CC3 energy : -107.1249330039434398
Iter. 3: Coupled cluster CC3 energy : -107.1250325987616208
Iter. 4: Coupled cluster CC3 energy : -107.1250659115139001
Iter. 5: Coupled cluster CC3 energy : -107.1250726433991360
Iter. 6: Coupled cluster CC3 energy : -107.1250720959542093
Iter. 7: Coupled cluster CC3 energy : -107.1250719822339761
Iter. 8: Coupled cluster CC3 energy : -107.1250719789694301
CC3 energy converged to within 0.10D-07 is -107.125071978969
Final 2-norm of the CC vector function: 4.06417798D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9094788039
Total RSTAR energy: -107.1216425544
Total CC3 energy: -107.1250719790
+--------------------------------------------+
! 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= 0.339001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2514675583 6.8427803445
2 0.3237123414 8.8086608942
3 0.3384509540 9.2097189450
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.873604420695145
@@ 1 2 -106.801359637612492
@@ 1 3 -106.786621024988321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1094 %
Double Excitation Contribution : 8.8906 %
||T1||/||T2|| : 3.2012
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 | | 0.862782 |
| 1 1 | 2 4 | 38 | | -0.331571 |
| 1 1 | 3 4 | 39 | | 0.198888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.079455 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069214 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.069308 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.094757 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100916 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.069308 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.094757 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190902
Printed all double excitations greater than 0.059634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8129 %
Double Excitation Contribution : 7.1871 %
||T1||/||T2|| : 3.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.624351 |
| 2 2 | 2 1 | 50 | | -0.255158 |
| 3 3 | 1 1 | 54 | | -0.624351 |
| 3 3 | 2 1 | 55 | | 0.255158 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084496 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081834 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061021 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061021 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084496 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.081834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192679
Printed all double excitations greater than 0.053617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7217 %
Double Excitation Contribution : 8.2783 %
||T1||/||T2|| : 3.3286
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 | | 0.439375 |
| 2 2 | 1 1 | 49 | | 0.563793 |
| 3 3 | 1 1 | 54 | | 0.563793 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.071468 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.071162 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.081803 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.063274 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.059462 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.063274 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.059462 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.071468 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.071162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.191543
Printed all double excitations greater than 0.057544
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= 0.338451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251467 6.842779
2 0.323712 8.808646
3 0.338451 9.209707
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.786621452849985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1094 %
Double Excitation Contribution : 8.8906 %
||T1||/||T2|| : 3.2012
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 | | 0.862782 |
| 1 1 | 2 4 | 38 | | -0.331572 |
| 1 1 | 3 4 | 39 | | 0.198887 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.079455 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069214 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.069308 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.094757 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100916 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.069308 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.094757 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190902
Printed all double excitations greater than 0.059634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8129 %
Double Excitation Contribution : 7.1871 %
||T1||/||T2|| : 3.5936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.624351 |
| 2 2 | 2 1 | 50 | | -0.255158 |
| 3 3 | 1 1 | 54 | | -0.624351 |
| 3 3 | 2 1 | 55 | | 0.255158 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084496 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081834 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.061021 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.061021 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084496 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.081834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192679
Printed all double excitations greater than 0.053617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7217 %
Double Excitation Contribution : 8.2783 %
||T1||/||T2|| : 3.3286
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 | | 0.439374 |
| 2 2 | 1 1 | 49 | | 0.563793 |
| 3 3 | 1 1 | 54 | | 0.563793 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.071468 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.071162 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | 1480 | -0.081803 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | 1534 | 0.063274 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.059462 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | 1481 | 0.063274 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | 0.059462 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | 0.071468 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | 0.071162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.191543
Printed all double excitations greater than 0.057544
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= 0.323712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251520 6.844211
2 0.323722 8.808916
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.801350277663246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1708 %
Double Excitation Contribution : 8.8292 %
||T1||/||T2|| : 3.2134
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 | | 0.863083 |
| 1 1 | 2 4 | 38 | | -0.331674 |
| 1 1 | 3 4 | 39 | | 0.198932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.079130 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069240 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.068827 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.094254 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.100572 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.068827 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.094254 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.100572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.190967
Printed all double excitations greater than 0.059428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8424 %
Double Excitation Contribution : 7.1576 %
||T1||/||T2|| : 3.6016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.624474 |
| 2 2 | 2 1 | 50 | | -0.255146 |
| 3 3 | 1 1 | 54 | | -0.624474 |
| 3 3 | 2 1 | 55 | | 0.255146 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 50 49 | 1274 | 0.084250 |
| 2 2 2 2 | 3 1 1 1 | 51 49 | 1324 | 0.081692 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | 1589 | 0.060859 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | 1482 | -0.060859 |
| 3 3 3 3 | 2 1 1 1 | 55 54 | 1539 | -0.084250 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | 1594 | -0.081692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192710
Printed all double excitations greater than 0.053507
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251784 6.851396
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251784 6.851400
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.873287638249039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4382 %
Double Excitation Contribution : 8.5618 %
||T1||/||T2|| : 3.2680
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 | | 0.864113 |
| 1 1 | 2 4 | 38 | | -0.332868 |
| 1 1 | 3 4 | 39 | | 0.198776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.077697 |
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | -0.069343 |
| 2 1 2 1 | 1 1 1 4 | 49 37 | 1213 | -0.066684 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.091989 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.099004 |
| 3 1 3 1 | 1 1 1 4 | 54 37 | 1468 | -0.066684 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.091989 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.099004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.191247
Printed all double excitations greater than 0.058521
--------------------------
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= 0.318454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2501795184 6.8077309976
2 0.3143912396 8.5550208133
3 0.3206467027 8.7252406221
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.874892460533360
@@ 1 2 -106.810680739357863
@@ 1 3 -106.804425276295959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3776 %
Double Excitation Contribution (+/-): 1.3242 % / 2.2982 %
||T1||/||T2|| : 5.1581
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 | | 0.880684 |
| 1 1 | 2 4 | 38 | | -0.349965 |
| 1 1 | 3 4 | 39 | | 0.201668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.038576 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043460 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048217 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044754 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051339 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043460 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048217 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044754 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8031 %
Double Excitation Contribution (+/-): 1.0149 % / 1.1820 %
||T1||/||T2|| : 6.6722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.614499 |
| 2 2 | 2 1 | 50 | | -0.297380 |
| 3 3 | 1 1 | 54 | | 0.614499 |
| 3 3 | 2 1 | 55 | | -0.297380 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033982 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.039743 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034312 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030247 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034312 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030247 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6096 %
Double Excitation Contribution (+/-): 0.5333 % / 1.8570 %
||T1||/||T2|| : 6.3902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.630434 |
| 2 2 | 2 1 | 50 | | 0.277220 |
| 3 3 | 1 1 | 54 | | 0.630434 |
| 3 3 | 2 1 | 55 | | -0.277220 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035801 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.044041 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037960 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.034864 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037960 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.034864 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030922
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= 0.320647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250165 6.807339
2 0.314406 8.555421
3 0.320662 8.725648
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.804410287382964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3734 %
Double Excitation Contribution (+/-): 1.3260 % / 2.3006 %
||T1||/||T2|| : 5.1550
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 | | 0.880666 |
| 1 1 | 2 4 | 38 | | -0.349962 |
| 1 1 | 3 4 | 39 | | 0.201648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.038604 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043497 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048254 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044778 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051364 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043497 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048254 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044778 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196340
Printed all double excitations greater than 0.038087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8031 %
Double Excitation Contribution (+/-): 1.0149 % / 1.1820 %
||T1||/||T2|| : 6.6722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.614500 |
| 2 2 | 2 1 | 50 | | -0.297381 |
| 3 3 | 1 1 | 54 | | 0.614500 |
| 3 3 | 2 1 | 55 | | -0.297381 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033982 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.039743 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034312 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030247 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034312 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030247 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.029644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6096 %
Double Excitation Contribution (+/-): 0.5333 % / 1.8570 %
||T1||/||T2|| : 6.3902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | -0.630434 |
| 2 2 | 2 1 | 50 | | 0.277220 |
| 3 3 | 1 1 | 54 | | 0.630434 |
| 3 3 | 2 1 | 55 | | -0.277220 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | -0.035801 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (-) 1480 | 0.044041 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (-) 1534 | -0.037960 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (-) 1589 | -0.034864 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (-) 1481 | -0.037960 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (-) 1482 | -0.034864 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.035801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030922
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= 0.314406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250205 6.808417
2 0.314392 8.555030
Converged root to diff. 0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.810680399546882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3849 %
Double Excitation Contribution (+/-): 1.3214 % / 2.2937 %
||T1||/||T2|| : 5.1635
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 | | 0.880742 |
| 1 1 | 2 4 | 38 | | -0.349947 |
| 1 1 | 3 4 | 39 | | 0.201642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.038523 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.043403 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048153 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.044712 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.051294 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.043403 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048153 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.044712 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.051294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196352
Printed all double excitations greater than 0.038027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8058 %
Double Excitation Contribution (+/-): 1.0134 % / 1.1807 %
||T1||/||T2|| : 6.6765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 49 | | 0.614516 |
| 2 2 | 2 1 | 50 | | -0.297369 |
| 3 3 | 1 1 | 54 | | 0.614516 |
| 3 3 | 2 1 | 55 | | -0.297369 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 51 49 | (-) 1324 | 0.033960 |
| 3 2 3 2 | 1 1 1 1 | 54 49 | (+) 1480 | -0.039693 |
| 3 2 3 2 | 2 1 1 1 | 55 49 | (+) 1534 | 0.034279 |
| 3 2 3 2 | 3 1 1 1 | 56 49 | (+) 1589 | 0.030229 |
| 3 2 3 2 | 1 2 1 1 | 54 50 | (+) 1481 | 0.034279 |
| 3 2 3 2 | 1 3 1 1 | 54 51 | (+) 1482 | 0.030229 |
| 3 3 3 3 | 3 1 1 1 | 56 54 | (-) 1594 | 0.033960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197794
Printed all double excitations greater than 0.029625
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250406 6.813885
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250408 6.813942
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.874664199533768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5035 %
Double Excitation Contribution (+/-): 1.2680 % / 2.2286 %
||T1||/||T2|| : 5.2535
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 | | 0.881055 |
| 1 1 | 2 4 | 38 | | -0.350743 |
| 1 1 | 3 4 | 39 | | 0.201356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.037873 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.042266 |
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047109 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.043948 |
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.050558 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.042266 |
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047109 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.043948 |
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.050558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196472
Printed all double excitations greater than 0.037398
*******************************************************************************
--------------------------
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= 0.343995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2554890480 6.9522106469
2 0.3218938850 8.7591781805
3 0.3460871066 9.4175092270
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.869582930957890
@@ 2 2 -106.803178093934662
@@ 2 3 -106.778984872397558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6180 %
Double Excitation Contribution : 8.3820 %
||T1||/||T2|| : 3.3061
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 | | 0.866787 |
| 1 2 | 2 1 | 22 | | -0.332133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.064123 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.071795 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101077 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.110868 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059850 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.064558 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.089125 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.093944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7672 %
Double Excitation Contribution : 8.2328 %
||T1||/||T2|| : 3.3386
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 | | 0.875395 |
| 2 1 | 2 4 | 17 | | -0.365193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070841 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091004 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100062 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066534 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088452 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097929 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.073995 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191590
Printed all double excitations greater than 0.057386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4442 %
Double Excitation Contribution : 7.5558 %
||T1||/||T2|| : 3.4978
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 | | 0.287006 |
| 1 2 | 2 1 | 22 | | 0.856586 |
| 1 2 | 3 1 | 23 | | 0.278060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.067200 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.087174 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.106161 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060324 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.058639 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.075158 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.086270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192296
Printed all double excitations greater than 0.054975
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= 0.346087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255485 6.952105
2 0.321887 8.759002
3 0.346085 9.417463
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.778986553701387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6116 %
Double Excitation Contribution : 8.3884 %
||T1||/||T2|| : 3.3047
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 | | 0.866758 |
| 1 2 | 2 1 | 22 | | -0.332112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.064159 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.071841 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101126 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.110903 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059853 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.064605 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.089174 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.093978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.191428
Printed all double excitations greater than 0.057925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7607 %
Double Excitation Contribution : 8.2393 %
||T1||/||T2|| : 3.3372
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 | | 0.875357 |
| 2 1 | 2 4 | 17 | | -0.365194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070890 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091056 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.100099 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.066584 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088504 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097967 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.074035 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191584
Printed all double excitations greater than 0.057408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4392 %
Double Excitation Contribution : 7.5608 %
||T1||/||T2|| : 3.4966
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 | | 0.286985 |
| 1 2 | 2 1 | 22 | | 0.856568 |
| 1 2 | 3 1 | 23 | | 0.278050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 2 2 4 | 9 38 | 1267 | -0.067237 |
| 2 1 1 1 | 5 2 2 4 | 10 38 | 1268 | 0.087210 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | 1269 | 0.106190 |
| 2 1 1 1 | 2 2 3 4 | 12 38 | 1270 | 0.060327 |
| 2 1 1 1 | 4 2 3 4 | 14 38 | 1272 | -0.058677 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | 1273 | 0.075197 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | 1274 | 0.086300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192291
Printed all double excitations greater than 0.054994
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= 0.321887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255525 6.953192
2 0.321940 8.760444
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.803131585190130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6837 %
Double Excitation Contribution : 8.3163 %
||T1||/||T2|| : 3.3203
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 | | 0.867118 |
| 1 2 | 2 1 | 22 | | -0.332226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.063735 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.071327 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.100579 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.110510 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.059898 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.064010 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.088549 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.093552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.191503
Printed all double excitations greater than 0.057676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8357 %
Double Excitation Contribution : 8.1643 %
||T1||/||T2|| : 3.3539
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 | | 0.875755 |
| 2 1 | 2 4 | 17 | | -0.365252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.070305 |
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.090399 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.099646 |
| 2 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.065944 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.087823 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.097503 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.073618 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | -0.068833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191662
Printed all double excitations greater than 0.057147
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255641 6.956351
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255641 6.956351
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.869430784858963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8671 %
Double Excitation Contribution : 8.1329 %
||T1||/||T2|| : 3.3609
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 | | 0.867957 |
| 1 2 | 2 1 | 22 | | -0.332705 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.062684 |
| 2 1 1 1 | 4 12 4 3 | 19 36 | 1209 | -0.070026 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.099191 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.109514 |
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.060003 |
| 1 1 2 1 | 4 12 1 3 | 24 36 | 1214 | -0.062424 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.086877 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.092398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191695
Printed all double excitations greater than 0.057037
*******************************************************************************
--------------------------
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= 0.339668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2536619163 6.9024918630
2 0.3200258895 8.7083474370
3 0.3422116076 9.3120515367
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.871410062702353
@@ 2 2 -106.805046089446222
@@ 2 3 -106.782860371326038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0903 %
Double Excitation Contribution (+/-): 0.8147 % / 2.0950 %
||T1||/||T2|| : 5.7765
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 | | 0.881423 |
| 1 2 | 2 1 | 22 | | -0.362396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.034443 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048849 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055192 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040423 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045481 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041774 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9504 %
Double Excitation Contribution (+/-): 0.9929 % / 2.0567 %
||T1||/||T2|| : 5.6384
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 | | 0.889648 |
| 2 1 | 2 4 | 17 | | -0.391751 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044099 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041736 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049806 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041362 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044840 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043621 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049704 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.037496 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4068 %
Double Excitation Contribution (+/-): 0.6994 % / 1.8938 %
||T1||/||T2|| : 6.1288
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 | | 0.319385 |
| 1 2 | 2 1 | 22 | | 0.858917 |
| 1 2 | 3 1 | 23 | | 0.294985 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.043102 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050003 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033402 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037490 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035933 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032207
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= 0.342212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253653 6.902245
2 0.320018 8.708123
3 0.342210 9.312003
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.782862171521629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0872 %
Double Excitation Contribution (+/-): 0.8155 % / 2.0973 %
||T1||/||T2|| : 5.7733
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 | | 0.881423 |
| 1 2 | 2 1 | 22 | | -0.362351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.034479 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048880 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055213 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040452 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045519 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041789 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9471 %
Double Excitation Contribution (+/-): 0.9941 % / 2.0588 %
||T1||/||T2|| : 5.6352
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 | | 0.889623 |
| 2 1 | 2 4 | 17 | | -0.391760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044134 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041760 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049832 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041396 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044874 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043644 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049729 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.037522 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4045 %
Double Excitation Contribution (+/-): 0.7002 % / 1.8953 %
||T1||/||T2|| : 6.1260
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 | | 0.319354 |
| 1 2 | 2 1 | 22 | | 0.858915 |
| 1 2 | 3 1 | 23 | | 0.294975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 2 2 4 | 10 38 | (-) 1268 | -0.043126 |
| 2 1 1 1 | 1 2 3 4 | 11 38 | (-) 1269 | -0.050018 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (+) 1273 | 0.033426 |
| 2 1 1 1 | 5 2 3 4 | 15 38 | (-) 1273 | -0.037515 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (+) 1274 | 0.035951 |
| 2 1 1 1 | 1 2 4 4 | 16 38 | (-) 1274 | -0.043567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032221
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= 0.320018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253678 6.902941
2 0.320055 8.709142
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.805016900651495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1140 %
Double Excitation Contribution (+/-): 0.8062 % / 2.0798 %
||T1||/||T2|| : 5.8009
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 | | 0.881542 |
| 1 2 | 2 1 | 22 | | -0.362412 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.034230 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.048612 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.055024 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.040134 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.045218 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.041575 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9763 %
Double Excitation Contribution (+/-): 0.9831 % / 2.0405 %
||T1||/||T2|| : 5.6632
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 | | 0.889799 |
| 2 1 | 2 4 | 17 | | -0.391740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.043823 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.041538 |
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049615 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041065 |
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044556 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.043421 |
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049506 |
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.037313 |
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | 0.035143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034777
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253756 6.905055
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.871315883430228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1896 %
Double Excitation Contribution (+/-): 0.7794 % / 2.0309 %
||T1||/||T2|| : 5.8807
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 | | 0.881726 |
| 1 2 | 2 1 | 22 | | -0.362924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 12 4 3 | 19 36 | (-) 1209 | 0.033539 |
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.047853 |
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.054479 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.039198 |
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.044375 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (+) 1216 | 0.040930 |
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.047017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197170
Printed all double excitations greater than 0.033528
*******************************************************************************
--------------------------
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= 0.343995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2554890480 6.9522106469
2 0.3218938850 8.7591781805
3 0.3460871066 9.4175092270
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.869582930957890
@@ 3 2 -106.803178093934662
@@ 3 3 -106.778984872397544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6180 %
Double Excitation Contribution : 8.3820 %
||T1||/||T2|| : 3.3061
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 | | 0.866787 |
| 1 3 | 2 1 | 24 | | -0.332133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.093944 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.071795 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101077 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.110868 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059850 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.064123 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.064558 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.089125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.191435
Printed all double excitations greater than 0.057903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7672 %
Double Excitation Contribution : 8.2328 %
||T1||/||T2|| : 3.3386
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 | | 0.875395 |
| 3 1 | 2 4 | 17 | | -0.365193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066534 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088452 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097929 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070841 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091004 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100062 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.073995 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191590
Printed all double excitations greater than 0.057386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4442 %
Double Excitation Contribution : 7.5558 %
||T1||/||T2|| : 3.4978
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 | | 0.287006 |
| 1 3 | 2 1 | 24 | | 0.856586 |
| 1 3 | 3 1 | 25 | | 0.278060 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.058639 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.075158 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.086270 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.067200 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.087174 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.106161 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192296
Printed all double excitations greater than 0.054975
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= 0.346087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255485 6.952105
2 0.321887 8.759002
3 0.346085 9.417463
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.778986553701387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6116 %
Double Excitation Contribution : 8.3884 %
||T1||/||T2|| : 3.3047
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 | | 0.866758 |
| 1 3 | 2 1 | 24 | | -0.332112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.093978 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.071841 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101126 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.110903 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059853 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.064159 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.064605 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.089174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.191428
Printed all double excitations greater than 0.057925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7607 %
Double Excitation Contribution : 8.2393 %
||T1||/||T2|| : 3.3372
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 | | 0.875357 |
| 3 1 | 2 4 | 17 | | -0.365194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.066584 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088504 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097967 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070890 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091056 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.100099 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.074035 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191584
Printed all double excitations greater than 0.057408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4392 %
Double Excitation Contribution : 7.5608 %
||T1||/||T2|| : 3.4966
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 | | 0.286985 |
| 1 3 | 2 1 | 24 | | 0.856568 |
| 1 3 | 3 1 | 25 | | 0.278050 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 5 1 4 | 23 41 | 1383 | -0.058677 |
| 1 1 3 1 | 2 5 1 4 | 24 41 | 1384 | 0.075197 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | 1385 | 0.086300 |
| 1 1 3 1 | 6 5 1 4 | 28 41 | 1388 | -0.067237 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | 1389 | 0.087210 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | 1390 | 0.106190 |
| 1 1 3 1 | 9 5 1 4 | 31 41 | 1391 | 0.060327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192291
Printed all double excitations greater than 0.054994
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= 0.321887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255525 6.953192
2 0.321940 8.760444
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.803131585190130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6837 %
Double Excitation Contribution : 8.3163 %
||T1||/||T2|| : 3.3203
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 | | 0.867118 |
| 1 3 | 2 1 | 24 | | -0.332226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.093552 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.071327 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.100579 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.110510 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.059898 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.063735 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.064010 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.088549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.191503
Printed all double excitations greater than 0.057676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8357 %
Double Excitation Contribution : 8.1643 %
||T1||/||T2|| : 3.3539
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 | | 0.875755 |
| 3 1 | 2 4 | 17 | | -0.365252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 3 | 1 28 | 919 | -0.065944 |
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.087823 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.097503 |
| 3 1 1 1 | 1 4 2 3 | 6 28 | 924 | -0.070305 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.090399 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.099646 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.073618 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | -0.068833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191662
Printed all double excitations greater than 0.057147
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255641 6.956351
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255641 6.956351
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.869430784858963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8671 %
Double Excitation Contribution : 8.1329 %
||T1||/||T2|| : 3.3609
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 | | 0.867957 |
| 1 3 | 2 1 | 24 | | -0.332705 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.092398 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | 1330 | -0.070026 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.099191 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.109514 |
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.060003 |
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.062684 |
| 1 1 3 1 | 11 3 1 4 | 33 39 | 1325 | -0.062424 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.086877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191695
Printed all double excitations greater than 0.057037
*******************************************************************************
--------------------------
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= 0.339668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2536619163 6.9024918630
2 0.3200258895 8.7083474370
3 0.3422116076 9.3120515367
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.871410062702338
@@ 3 2 -106.805046089446222
@@ 3 3 -106.782860371326038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0903 %
Double Excitation Contribution (+/-): 0.8147 % / 2.0950 %
||T1||/||T2|| : 5.7765
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 | | 0.881423 |
| 1 3 | 2 1 | 24 | | -0.362396 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047795 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.034443 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048849 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055192 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045481 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040423 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9504 %
Double Excitation Contribution (+/-): 0.9929 % / 2.0567 %
||T1||/||T2|| : 5.6384
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 | | 0.889648 |
| 3 1 | 2 4 | 17 | | -0.391751 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044840 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049704 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044099 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041736 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049806 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.037496 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035136 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041362 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4068 %
Double Excitation Contribution (+/-): 0.6994 % / 1.8938 %
||T1||/||T2|| : 6.1288
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 | | 0.319385 |
| 1 3 | 2 1 | 24 | | 0.858917 |
| 1 3 | 3 1 | 25 | | 0.294985 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037490 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043552 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.043102 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050003 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033402 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032207
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= 0.342212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253653 6.902245
2 0.320018 8.708123
3 0.342210 9.312003
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.782862171521629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0872 %
Double Excitation Contribution (+/-): 0.8155 % / 2.0973 %
||T1||/||T2|| : 5.7733
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 | | 0.881423 |
| 1 3 | 2 1 | 24 | | -0.362351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047819 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.034479 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048880 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055213 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045519 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040452 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197066
Printed all double excitations greater than 0.034134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9471 %
Double Excitation Contribution (+/-): 0.9941 % / 2.0588 %
||T1||/||T2|| : 5.6352
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 | | 0.889623 |
| 3 1 | 2 4 | 17 | | -0.391760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044874 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049729 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044134 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041760 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049832 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.037522 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035139 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041396 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4045 %
Double Excitation Contribution (+/-): 0.7002 % / 1.8953 %
||T1||/||T2|| : 6.1260
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 | | 0.319354 |
| 1 3 | 2 1 | 24 | | 0.858915 |
| 1 3 | 3 1 | 25 | | 0.294975 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 2 5 1 4 | 24 41 | (-) 1384 | -0.037515 |
| 1 1 3 1 | 3 5 1 4 | 25 41 | (-) 1385 | -0.043567 |
| 1 1 3 1 | 7 5 1 4 | 29 41 | (-) 1389 | -0.043126 |
| 1 1 3 1 | 8 5 1 4 | 30 41 | (-) 1390 | -0.050018 |
| 3 1 2 2 | 4 8 1 1 | 12 28 | (+) 2470 | -0.033426 |
| 3 1 2 2 | 2 10 1 1 | 10 30 | (+) 2504 | -0.035951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032221
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= 0.320018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253678 6.902941
2 0.320055 8.709142
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.805016900651495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1140 %
Double Excitation Contribution (+/-): 0.8062 % / 2.0798 %
||T1||/||T2|| : 5.8009
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 | | 0.881542 |
| 1 3 | 2 1 | 24 | | -0.362412 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047612 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.034230 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.048612 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.055024 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.045218 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.040134 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.041575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9763 %
Double Excitation Contribution (+/-): 0.9831 % / 2.0405 %
||T1||/||T2|| : 5.6632
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 | | 0.889799 |
| 3 1 | 2 4 | 17 | | -0.391740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044556 |
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.049506 |
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.043823 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.041538 |
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.049615 |
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.037313 |
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | 0.035143 |
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041065 |
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.043421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034777
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253756 6.905055
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.871315883430213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1896 %
Double Excitation Contribution (+/-): 0.7794 % / 2.0309 %
||T1||/||T2|| : 5.8807
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 | | 0.881726 |
| 1 3 | 2 1 | 24 | | -0.362924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.047017 |
| 3 1 1 1 | 4 4 1 4 | 4 40 | (-) 1330 | 0.033539 |
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.047853 |
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.054479 |
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.044375 |
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.039198 |
| 3 1 2 2 | 1 10 1 1 | 9 30 | (+) 2503 | -0.040930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197170
Printed all double excitations greater than 0.033528
*******************************************************************************
--------------------------
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= 0.425338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3236470934 8.8068854068
2 0.3252561190 8.8506692220
3 0.4262431826 11.5986670091
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.801424885574576
@@ 4 2 -106.799815859924749
@@ 4 3 -106.698828796349915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0144 %
Double Excitation Contribution : 7.9856 %
||T1||/||T2|| : 3.3945
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 | | 0.621641 |
| 2 3 | 2 1 | 15 | | -0.254092 |
| 3 2 | 1 1 | 9 | | 0.621641 |
| 3 2 | 2 1 | 10 | | -0.254092 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068114 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077304 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061882 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066933 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061882 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066933 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068114 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191848
Printed all double excitations greater than 0.056518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2538 %
Double Excitation Contribution : 7.7462 %
||T1||/||T2|| : 3.4510
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 | | 0.623117 |
| 2 3 | 2 1 | 15 | | -0.252902 |
| 3 2 | 1 1 | 9 | | -0.623117 |
| 3 2 | 2 1 | 10 | | 0.252902 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067053 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.076804 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061983 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067035 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061983 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.067035 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067053 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192098
Printed all double excitations greater than 0.055664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1860 %
Double Excitation Contribution : 7.8140 %
||T1||/||T2|| : 3.4348
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 | | 0.261496 |
| 2 3 | 2 1 | 15 | | 0.620480 |
| 3 2 | 1 1 | 9 | | 0.261499 |
| 3 2 | 2 1 | 10 | | 0.620488 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.065486 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.064876 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.069493 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.075035 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.065485 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.064875 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.069492 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.075034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192027
Printed all double excitations greater than 0.055907
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= 0.426243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323647 8.806874
2 0.325255 8.850627
3 0.426243 11.598671
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.698828648111927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0144 %
Double Excitation Contribution : 7.9856 %
||T1||/||T2|| : 3.3945
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 | | 0.621641 |
| 2 3 | 2 1 | 15 | | -0.254093 |
| 3 2 | 1 1 | 9 | | 0.621641 |
| 3 2 | 2 1 | 10 | | -0.254093 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068113 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.077304 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061882 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.066933 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.061882 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.066933 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068113 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.077304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.191848
Printed all double excitations greater than 0.056518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2514 %
Double Excitation Contribution : 7.7486 %
||T1||/||T2|| : 3.4504
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 | | 0.623108 |
| 2 3 | 2 1 | 15 | | -0.252899 |
| 3 2 | 1 1 | 9 | | -0.623108 |
| 3 2 | 2 1 | 10 | | 0.252899 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067069 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.076813 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.061996 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.067044 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.061996 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.067044 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067069 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192095
Printed all double excitations greater than 0.055673
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1860 %
Double Excitation Contribution : 7.8140 %
||T1||/||T2|| : 3.4348
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 | | 0.261499 |
| 2 3 | 2 1 | 15 | | 0.620479 |
| 3 2 | 1 1 | 9 | | 0.261502 |
| 3 2 | 2 1 | 10 | | 0.620486 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 9 1 3 | 1 33 | 1733 | 0.065486 |
| 4 1 1 1 | 2 9 1 3 | 2 33 | 1734 | 0.064876 |
| 2 1 3 1 | 1 8 1 3 | 14 32 | 1728 | 0.069493 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | 1729 | 0.075035 |
| 2 1 3 1 | 3 12 1 4 | 16 48 | 2018 | 0.065485 |
| 2 1 3 1 | 4 12 1 4 | 17 48 | 2019 | 0.064875 |
| 4 2 1 2 | 1 1 2 1 | 3 49 | 2023 | 0.069492 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | 2024 | 0.075034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192027
Printed all double excitations greater than 0.055907
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= 0.325255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323723 8.808948
2 0.325316 8.852290
Converged root to diff. -0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.799756299063162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2493 %
Double Excitation Contribution : 7.7507 %
||T1||/||T2|| : 3.4499
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 | | 0.622525 |
| 2 3 | 2 1 | 15 | | -0.254214 |
| 3 2 | 1 1 | 9 | | 0.622525 |
| 3 2 | 2 1 | 10 | | -0.254214 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066704 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076306 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060290 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065830 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060290 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065830 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066704 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.192093
Printed all double excitations greater than 0.055680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4954 %
Double Excitation Contribution : 7.5046 %
||T1||/||T2|| : 3.5107
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 | | 0.623956 |
| 2 3 | 2 1 | 15 | | -0.253158 |
| 3 2 | 1 1 | 9 | | -0.623956 |
| 3 2 | 2 1 | 10 | | 0.253158 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.065585 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.075789 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060356 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065909 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060356 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.065909 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.065585 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.075789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.192349
Printed all double excitations greater than 0.054789
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.323723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323723 8.808940
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.801349375289206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2523 %
Double Excitation Contribution : 7.7477 %
||T1||/||T2|| : 3.4507
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 | | 0.622529 |
| 2 3 | 2 1 | 15 | | -0.254232 |
| 3 2 | 1 1 | 9 | | 0.622529 |
| 3 2 | 2 1 | 10 | | -0.254232 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.066683 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.076292 |
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060273 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.065816 |
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060273 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | 0.065816 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.066683 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.076292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.192096
Printed all double excitations greater than 0.055669
*******************************************************************************
--------------------------
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= 0.422229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3206313353 8.7248224553
2 0.3247707907 8.8374627670
3 0.4236747882 11.5287774428
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.804440643644114
@@ 4 2 -106.800301188228616
@@ 4 3 -106.701397190733402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5207 %
Double Excitation Contribution (+/-): 0.5551 % / 1.9242 %
||T1||/||T2|| : 6.2717
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 | | 0.630210 |
| 2 3 | 2 1 | 15 | | -0.276978 |
| 3 2 | 1 1 | 9 | | 0.630210 |
| 3 2 | 2 1 | 10 | | -0.276978 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033735 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038721 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033124 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033124 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033735 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3894 %
Double Excitation Contribution (+/-): 0.5907 % / 2.0200 %
||T1||/||T2|| : 6.1078
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 | | -0.639060 |
| 2 3 | 2 1 | 15 | | 0.261901 |
| 3 2 | 1 1 | 9 | | 0.639060 |
| 3 2 | 2 1 | 10 | | -0.261901 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034981 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039744 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033744 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033744 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034981 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3557 %
Double Excitation Contribution (+/-): 0.6895 % / 1.9548 %
||T1||/||T2|| : 6.0677
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 | | 0.286645 |
| 2 3 | 2 1 | 15 | | 0.626882 |
| 3 2 | 1 1 | 9 | | 0.286645 |
| 3 2 | 2 1 | 10 | | 0.626881 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.032870 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.037109 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.032870 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.037109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197338
Printed all double excitations greater than 0.032523
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= 0.423675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320642 8.725116
2 0.324782 8.837757
3 0.423686 11.529070
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.701386445348518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5207 %
Double Excitation Contribution (+/-): 0.5551 % / 1.9242 %
||T1||/||T2|| : 6.2717
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 | | 0.630205 |
| 2 3 | 2 1 | 15 | | -0.276991 |
| 3 2 | 1 1 | 9 | | 0.630205 |
| 3 2 | 2 1 | 10 | | -0.276991 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033735 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038721 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.033124 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033124 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033735 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3894 %
Double Excitation Contribution (+/-): 0.5907 % / 2.0200 %
||T1||/||T2|| : 6.1078
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 | | -0.639060 |
| 2 3 | 2 1 | 15 | | 0.261901 |
| 3 2 | 1 1 | 9 | | 0.639060 |
| 3 2 | 2 1 | 10 | | -0.261901 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034981 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039744 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033744 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033744 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034981 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.032315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3557 %
Double Excitation Contribution (+/-): 0.6895 % / 1.9548 %
||T1||/||T2|| : 6.0677
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 | | 0.286661 |
| 2 3 | 2 1 | 15 | | 0.626875 |
| 3 2 | 1 1 | 9 | | 0.286661 |
| 3 2 | 2 1 | 10 | | 0.626874 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.032871 |
| 2 1 3 1 | 2 8 1 3 | 15 32 | (-) 1729 | -0.037109 |
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.032871 |
| 4 2 1 2 | 2 1 2 1 | 4 49 | (-) 2024 | -0.037109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197338
Printed all double excitations greater than 0.032523
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= 0.324782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320651 8.725346
2 0.324817 8.838708
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.800255444717550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6047 %
Double Excitation Contribution (+/-): 0.5346 % / 1.8607 %
||T1||/||T2|| : 6.3834
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 | | 0.630480 |
| 2 3 | 2 1 | 15 | | -0.277078 |
| 3 2 | 1 1 | 9 | | 0.630480 |
| 3 2 | 2 1 | 10 | | -0.277078 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032987 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038193 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032545 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032545 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032987 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197590
Printed all double excitations greater than 0.030954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4754 %
Double Excitation Contribution (+/-): 0.5685 % / 1.9561 %
||T1||/||T2|| : 6.2137
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 | | -0.639429 |
| 2 3 | 2 1 | 15 | | 0.261828 |
| 3 2 | 1 1 | 9 | | 0.639429 |
| 3 2 | 2 1 | 10 | | -0.261828 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034236 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.039210 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.033169 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.033169 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034236 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.039210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.031778
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320648 8.725264
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.804424429046378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6076 %
Double Excitation Contribution (+/-): 0.5338 % / 1.8586 %
||T1||/||T2|| : 6.3874
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 | | 0.630493 |
| 2 3 | 2 1 | 15 | | -0.277080 |
| 3 2 | 1 1 | 9 | | 0.630493 |
| 3 2 | 2 1 | 10 | | -0.277080 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.032953 |
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.038171 |
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.032526 |
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.032526 |
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.032953 |
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.038171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197593
Printed all double excitations greater than 0.030935
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9094788039
Total MP2 energy: -107.1216691322
Total CC2 energy: -107.1253273189
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2147578 | 5.84386 | 47133.897 | 92.38 |
| ^1A1 | 2 | 0.2965385 | 8.06922 | 65082.680 | 93.36 |
| ^1A1 | 3 | 0.3039309 | 8.27038 | 66705.120 | 92.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2139684 | 5.82238 | 46960.628 | 96.90 |
| ^3A1 | 2 | 0.2895170 | 7.87816 | 63541.647 | 97.78 |
| ^3A1 | 3 | 0.2944813 | 8.01324 | 64631.173 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2259844 | 6.14935 | 49597.848 | 92.54 |
| ^1B1 | 2 | 0.2867877 | 7.80389 | 62942.616 | 92.55 |
| ^1B1 | 3 | 0.3167324 | 8.61873 | 69514.728 | 93.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2253172 | 6.13119 | 49451.410 | 97.37 |
| ^3B1 | 2 | 0.2855460 | 7.77010 | 62670.098 | 97.11 |
| ^3B1 | 3 | 0.3133558 | 8.52685 | 68773.657 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2259844 | 6.14935 | 49597.848 | 92.54 |
| ^1B2 | 2 | 0.2867877 | 7.80389 | 62942.616 | 92.55 |
| ^1B2 | 3 | 0.3167324 | 8.61873 | 69514.728 | 93.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2253172 | 6.13119 | 49451.410 | 97.37 |
| ^3B2 | 2 | 0.2855460 | 7.77010 | 62670.098 | 97.11 |
| ^3B2 | 3 | 0.3133558 | 8.52685 | 68773.657 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2965393 | 8.06925 | 65082.864 | 92.77 |
| ^1A2 | 2 | 0.2980169 | 8.10945 | 65407.150 | 93.08 |
| ^1A2 | 3 | 0.3999275 | 10.88258 | 87773.930 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2944816 | 8.01325 | 64631.238 | 97.62 |
| ^3A2 | 2 | 0.2974674 | 8.09450 | 65286.540 | 97.47 |
| ^3A2 | 3 | 0.3973675 | 10.81292 | 87212.077 | 97.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.9105694815
2 ^1A1 -106.8287888086
3 ^1A1 -106.8213964272
1 ^3A1 -106.9113589522
2 ^3A1 -106.8358102721
3 ^3A1 -106.8308460222
1 ^1B1 -106.8993428953
2 ^1B1 -106.8385396569
3 ^1B1 -106.8085949085
1 ^3B1 -106.9000101123
2 ^3B1 -106.8397813412
3 ^3B1 -106.8119714789
1 ^1B2 -106.8993428953
2 ^1B2 -106.8385396569
3 ^1B2 -106.8085949085
1 ^3B2 -106.9000101123
2 ^3B2 -106.8397813412
3 ^3B2 -106.8119714789
1 ^1A2 -106.8287879695
2 ^1A2 -106.8273104143
3 ^1A2 -106.7253998615
1 ^3A2 -106.8308457296
2 ^3A2 -106.8278599540
3 ^3A2 -106.7279598535
Total SCF energy: -106.9094788039
Total RSTAR energy: -107.1253273189
Total CCSD energy: -107.1216425544
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2544615 | 6.92425 | 55847.834 | 95.48 |
| ^1A1 | 2 | 0.3224055 | 8.77310 | 70759.825 | 95.52 |
| ^1A1 | 3 | 0.3390014 | 9.22470 | 74402.210 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2526657 | 6.87538 | 55453.706 | 98.36 |
| ^3A1 | 2 | 0.3112910 | 8.47066 | 68320.485 | 98.73 |
| ^3A1 | 3 | 0.3184537 | 8.66557 | 69892.511 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2557021 | 6.95801 | 56120.132 | 95.24 |
| ^1B1 | 2 | 0.3228406 | 8.78494 | 70855.317 | 95.52 |
| ^1B1 | 3 | 0.3439954 | 9.36059 | 75498.267 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2528167 | 6.87949 | 55486.860 | 98.48 |
| ^3B1 | 2 | 0.3203053 | 8.71595 | 70298.882 | 98.47 |
| ^3B1 | 3 | 0.3396675 | 9.24282 | 74548.408 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2557021 | 6.95801 | 56120.132 | 95.24 |
| ^1B2 | 2 | 0.3228406 | 8.78494 | 70855.317 | 95.52 |
| ^1B2 | 3 | 0.3439954 | 9.36059 | 75498.267 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2528167 | 6.87949 | 55486.860 | 98.48 |
| ^3B2 | 2 | 0.3203053 | 8.71595 | 70298.882 | 98.47 |
| ^3B2 | 3 | 0.3396675 | 9.24282 | 74548.408 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3224056 | 8.77310 | 70759.843 | 95.21 |
| ^1A2 | 2 | 0.3238464 | 8.81231 | 71076.072 | 95.49 |
| ^1A2 | 3 | 0.4253382 | 11.57404 | 93350.946 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3184489 | 8.66544 | 69891.462 | 98.61 |
| ^3A2 | 2 | 0.3231777 | 8.79411 | 70929.311 | 98.53 |
| ^3A2 | 3 | 0.4222295 | 11.48945 | 92668.659 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8671810965
2 ^1A1 -106.7992370672
3 ^1A1 -106.7826411412
1 ^3A1 -106.8689768770
2 ^3A1 -106.8103515193
3 ^3A1 -106.8031888407
1 ^1B1 -106.8659404151
2 ^1B1 -106.7988019708
3 ^1B1 -106.7776471346
1 ^3B1 -106.8688258168
2 ^3B1 -106.8013372758
3 ^3B1 -106.7819750110
1 ^1B2 -106.8659404151
2 ^1B2 -106.7988019708
3 ^1B2 -106.7776471346
1 ^3B2 -106.8688258168
2 ^3B2 -106.8013372758
3 ^3B2 -106.7819750110
1 ^1A2 -106.7992369841
2 ^1A2 -106.7977961402
3 ^1A2 -106.6963043459
1 ^3A2 -106.8031936214
2 ^3A2 -106.7984648317
3 ^3A2 -106.6994130743
Total SCF energy: -106.9094788039
Total RSTAR energy: -107.1216425544
Total CC3 energy: -107.1250719790
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2517843 | 6.85140 | 55260.275 | 91.44 |
| ^1A1 | 2 | 0.3237217 | 8.80892 | 71048.700 | 92.84 |
| ^1A1 | 3 | 0.3384505 | 9.20971 | 74281.304 | 91.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2504078 | 6.81394 | 54958.155 | 96.50 |
| ^3A1 | 2 | 0.3143916 | 8.55503 | 69000.975 | 97.81 |
| ^3A1 | 3 | 0.3206617 | 8.72565 | 70377.106 | 97.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2556412 | 6.95635 | 56106.756 | 91.87 |
| ^1B1 | 2 | 0.3219404 | 8.76044 | 70657.749 | 91.84 |
| ^1B1 | 3 | 0.3460854 | 9.41746 | 75956.970 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2537561 | 6.90505 | 55693.025 | 97.19 |
| ^3B1 | 2 | 0.3200551 | 8.70914 | 70243.970 | 96.98 |
| ^3B1 | 3 | 0.3422098 | 9.31200 | 75106.371 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2556412 | 6.95635 | 56106.756 | 91.87 |
| ^1B2 | 2 | 0.3219404 | 8.76044 | 70657.749 | 91.84 |
| ^1B2 | 3 | 0.3460854 | 9.41746 | 75956.970 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2537561 | 6.90505 | 55693.025 | 97.19 |
| ^3B2 | 2 | 0.3200551 | 8.70914 | 70243.970 | 96.98 |
| ^3B2 | 3 | 0.3422098 | 9.31200 | 75106.371 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3237226 | 8.80894 | 71048.898 | 92.25 |
| ^1A2 | 2 | 0.3253157 | 8.85229 | 71398.538 | 92.50 |
| ^1A2 | 3 | 0.4262433 | 11.59867 | 93549.597 | 92.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3206475 | 8.72526 | 70374.002 | 97.61 |
| ^3A2 | 2 | 0.3248165 | 8.83871 | 71288.988 | 97.48 |
| ^3A2 | 3 | 0.4236855 | 11.52907 | 92988.225 | 97.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.8732876382
2 ^1A1 -106.8013502777
3 ^1A1 -106.7866214528
1 ^3A1 -106.8746641995
2 ^3A1 -106.8106803995
3 ^3A1 -106.8044102874
1 ^1B1 -106.8694307849
2 ^1B1 -106.8031315852
3 ^1B1 -106.7789865537
1 ^3B1 -106.8713158834
2 ^3B1 -106.8050169007
3 ^3B1 -106.7828621715
1 ^1B2 -106.8694307849
2 ^1B2 -106.8031315852
3 ^1B2 -106.7789865537
1 ^3B2 -106.8713158834
2 ^3B2 -106.8050169007
3 ^3B2 -106.7828621715
1 ^1A2 -106.8013493753
2 ^1A2 -106.7997562991
3 ^1A2 -106.6988286481
1 ^3A2 -106.8044244290
2 ^3A2 -106.8002554447
3 ^3A2 -106.7013864453
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1004.462 138.689
Date and time (Linux) : Wed Oct 9 16:43:21 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 minutes 45 seconds
Total wall time used in DALTON: 2 minutes 19 seconds
Date and time (Linux) : Wed Oct 9 16:43:21 2019
Host name : nazare079.cluster
Reference in New Issue View Git Blame Copy Permalink