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Pierre-Francois Loos 1f055f22a6 data
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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 14:39:06 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.47151420 Isotope 1
6 : 0.00000000 0.00000000 -0.62848580 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6284857982
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.323120 0.000000 1.000000 0.000000
IC 2.323120 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 217543.21 MHz ( 7.256460 cm-1)
@ Nuclear repulsion energy : 43.636363636364 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C pz 6
5 C pz 9
6 C dxx 10
7 C dyy 13
8 C dzz 15
9 O s 16
10 O s 17
11 O s 18
12 O pz 21
13 O pz 24
14 O dxx 25
15 O dyy 28
16 O dzz 30
Symmetry B1 ( 2)
17 C px 4
18 C px 7
19 C dxz 12
20 O px 19
21 O px 22
22 O dxz 27
Symmetry B2 ( 3)
23 C py 5
24 C py 8
25 C dyz 14
26 O py 20
27 O py 23
28 O dyz 29
Symmetry A2 ( 4)
29 C dxy 11
30 O 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 0.00119882 0.00304711 0.01016406
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.03 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
-20.724711 -11.459745 -1.719391 -0.780203 -0.283664
-0.037186
Huckel EWMO eigenvalues for symmetry : 2
-0.865527 -0.157573
Huckel EWMO eigenvalues for symmetry : 3
-0.865527 -0.157573
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:39:06 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.309894589 5.16D+00 -1.08D+02 5 1 1 0
Virial theorem: -V/T = 1.923277
@ MULPOP C -0.44; O 0.44;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -109.394890673 1.64D+00 -1.08D+00 5 1 1 0
Virial theorem: -V/T = 1.875097
@ MULPOP C -0.14; O 0.14;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -109.476684055 2.67D-01 -8.18D-02 5 1 1 0
Virial theorem: -V/T = 1.894638
@ MULPOP C -0.51; O 0.51;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -109.482523088 7.06D-02 -5.84D-03 5 1 1 0
Virial theorem: -V/T = 1.894968
@ MULPOP C -0.52; O 0.52;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -109.482926947 1.68D-02 -4.04D-04 5 1 1 0
Virial theorem: -V/T = 1.895097
@ MULPOP C -0.55; O 0.55;
-----------------------------------------------------------------------------
@ 6 -109.482948501 1.66D-03 -2.16D-05 5 1 1 0
Virial theorem: -V/T = 1.895019
@ MULPOP C -0.56; O 0.56;
-----------------------------------------------------------------------------
@ 7 -109.482948712 2.15D-04 -2.11D-07 5 1 1 0
Virial theorem: -V/T = 1.895027
@ MULPOP C -0.56; O 0.56;
-----------------------------------------------------------------------------
@ 8 -109.482948715 1.27D-05 -3.17D-09 5 1 1 0
Virial theorem: -V/T = 1.895026
@ MULPOP C -0.56; O 0.56;
-----------------------------------------------------------------------------
@ 9 -109.482948715 1.60D-06 -1.55D-11 5 1 1 0
Virial theorem: -V/T = 1.895026
@ MULPOP C -0.56; O 0.56;
-----------------------------------------------------------------------------
@ 10 -109.482948715 4.01D-07 -2.56D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -109.482948715387 4.01D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.79764324 -11.51372589 -1.63228056 -0.74431872 -0.45402506
0.39055356 0.60808807 1.08340741 1.33767920 1.71595300
2.33467124 2.73625029 3.23711989 4.43861238 5.84395737
9.54979767
2 B1 -1.06434802 0.33807913 0.78431692 1.22600175 2.39533520
4.15055050
3 B2 -1.06434802 0.33807913 0.78431692 1.22600175 2.39533520
4.15055050
4 A2 1.33767920 3.23711989
E(LUMO) : 0.33807913 au (symmetry 3)
- E(HOMO) : -0.45402506 au (symmetry 1)
------------------------------------------
gap : 0.79210419 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -109.482948715387
@ Nuclear repulsion: 43.636363636364
@ Electronic energy: -153.119312351750
@ Final gradient norm: 0.000000401087
Date and time (Linux) : Wed Oct 9 14:39:06 2019
Host name : nazare062.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 C :s 0.0020 -0.9899 0.1143 0.0891 -0.0079 -0.0948 0.0049
2 C :s 0.0250 -0.0053 -0.6882 -0.3785 -0.5756 -0.2290 -0.3483
3 C :s -0.0113 0.0002 0.2967 0.2691 -0.2793 -2.3006 1.7685
4 C :pz 0.0014 -0.0453 -0.5963 -0.6560 0.6795 -0.1928 0.8394
5 C :pz -0.0014 0.0172 0.2374 0.2544 -0.0803 -1.5719 -1.3131
6 C :dxx -0.0029 -0.0028 -0.0392 -0.0516 0.0188 0.0449 -0.1103
7 C :dyy -0.0029 -0.0028 -0.0392 -0.0516 0.0188 0.0449 -0.1103
8 C :dzz -0.0041 -0.0157 -0.0888 -0.1031 0.0620 0.0057 -0.1873
9 O :s -1.0039 0.0401 0.0882 0.0657 -0.0291 -0.0611 0.0161
10 O :s -0.0255 -0.0115 -0.8135 0.2996 0.2354 0.1691 0.1448
11 O :s 0.0135 0.0290 0.5785 0.5689 -0.1020 2.6326 -0.7034
12 O :pz 0.0203 0.0450 0.3719 1.0733 -0.0947 0.1592 -0.1396
13 O :pz -0.0112 -0.0273 -0.2947 -0.3201 0.1425 -0.1070 0.9902
14 O :dxx 0.0032 0.0077 0.0132 0.0228 -0.0164 -0.0395 0.0163
15 O :dyy 0.0032 0.0077 0.0132 0.0228 -0.0164 -0.0395 0.0163
16 O :dzz -0.0011 -0.0049 -0.0152 -0.0137 0.0176 -0.0273 -0.0385
Orbital 8 9 10 11 12 13 14
1 C :s -0.7940 -0.0000 0.1461 -0.9468 -0.0253 0.0000 1.2870
2 C :s -3.2748 -0.0000 0.6896 -3.8580 1.1444 0.0000 2.5311
3 C :s 2.0808 0.0000 1.5540 0.4128 -0.0480 -0.0000 -0.7073
4 C :pz 0.4018 -0.0000 0.4436 -0.0760 -0.7721 0.0000 -1.0506
5 C :pz -0.0555 0.0000 1.1615 -0.4066 -0.1542 -0.0000 0.6211
6 C :dxx -0.2166 -0.4761 -0.2902 -0.2563 -1.0261 -0.3223 0.5588
7 C :dyy -0.2166 0.4761 -0.2902 -0.2563 -1.0261 0.3223 0.5588
8 C :dzz -0.2433 0.0000 0.6536 0.5906 -1.0699 0.0000 -0.1945
9 O :s -0.0687 0.0000 0.0975 -0.8489 -0.1991 -0.0000 1.0288
10 O :s -0.1570 0.0000 0.9126 -2.8938 -0.7042 -0.0000 3.3194
11 O :s 1.7687 -0.0000 -4.1775 6.3917 3.4873 0.0000 -5.9581
12 O :pz 1.0005 -0.0000 0.1144 -0.8179 0.5883 0.0000 -0.0355
13 O :pz -2.5682 0.0000 -0.5335 -0.9837 -1.2009 -0.0000 2.1162
14 O :dxx 0.0606 -0.0454 0.0660 -0.0365 0.2004 0.5731 0.3781
15 O :dyy 0.0606 0.0454 0.0660 -0.0365 0.2004 -0.5731 0.3781
16 O :dzz -0.1025 0.0000 0.1344 -0.2969 -0.3876 -0.0000 -0.5290
Orbital 15
1 C :s 1.0247
2 C :s 3.4315
3 C :s -0.1982
4 C :pz 1.6950
5 C :pz -0.0220
6 C :dxx 0.0155
7 C :dyy 0.0155
8 C :dzz 0.3960
9 O :s -0.7408
10 O :s -4.5110
11 O :s -2.6523
12 O :pz 0.4840
13 O :pz 0.5084
14 O :dxx 0.8422
15 O :dyy 0.8422
16 O :dzz 0.8445
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5828 -0.0621 1.4812 0.3350 0.7879 2.7602
2 C :px -0.2342 -1.4343 -0.4798 -1.4234 -0.0580 -0.8238
3 C :dxz 0.0477 -0.0571 -0.0465 -0.6707 1.2349 1.0655
4 O :px 0.8819 0.4067 -0.0254 -0.9199 -1.4074 -1.3377
5 O :px -0.2888 0.5620 -1.2516 2.2122 0.1790 -0.7734
6 O :dxz -0.0793 -0.0347 -0.0567 -0.0989 -0.3195 1.4263
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5828 -0.0621 1.4812 0.3350 0.7879 2.7602
2 C :py -0.2342 -1.4343 -0.4798 -1.4234 -0.0580 -0.8238
3 C :dyz 0.0477 -0.0571 -0.0465 -0.6707 1.2349 1.0655
4 O :py 0.8819 0.4067 -0.0254 -0.9199 -1.4074 -1.3377
5 O :py -0.2888 0.5620 -1.2516 2.2122 0.1790 -0.7734
6 O :dyz -0.0793 -0.0347 -0.0567 -0.0989 -0.3195 1.4263
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy 0.9521 -0.6445
2 O :dxy 0.0907 1.1462
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 14:39:06 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.7976
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5137
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -109.6889105895459124
Iter. 1: Coupled cluster CC2 energy : -109.6888848188395826
Iter. 2: Coupled cluster CC2 energy : -109.6896616357391849
Iter. 3: Coupled cluster CC2 energy : -109.6897355209243443
Iter. 4: Coupled cluster CC2 energy : -109.6897215005157733
Iter. 5: Coupled cluster CC2 energy : -109.6897219264057810
Iter. 6: Coupled cluster CC2 energy : -109.6897220814841205
Iter. 7: Coupled cluster CC2 energy : -109.6897220720673261
CC2 energy converged to within 0.10D-07 is -109.689722072067
Final 2-norm of the CC vector function: 2.13531536D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.4829487154
Total MP2 energy: -109.6889105895
Total CC2 energy: -109.6897220721
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5440153663 14.8034111494
2 0.7226086782 19.6631823755
3 0.7630409284 20.7633998698
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.145706705734312
@@ 1 2 -108.967113393882457
@@ 1 3 -108.926681143697465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6272 %
Double Excitation Contribution : 2.3728 %
||T1||/||T2|| : 6.4144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.985912 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.036254 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.078918 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.049152 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.050206 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.050206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197613
Printed all double excitations greater than 0.030808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5008 %
Double Excitation Contribution : 2.4992 %
||T1||/||T2|| : 6.2461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.834715 |
| 1 1 | 2 3 | 24 | | -0.509576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.053702 |
| 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.037406 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.034557 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.041925 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | -0.038394 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.041925 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | -0.038394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197485
Printed all double excitations greater than 0.031617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1184 %
Double Excitation Contribution : 1.8816 %
||T1||/||T2|| : 7.2212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.514671 |
| 1 1 | 2 3 | 24 | | 0.834578 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.033944 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.031920 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.052045 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.028502 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.028502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198109
Printed all double excitations greater than 0.027434
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5249319298 14.2841244245
2 0.6101275899 16.6024162665
3 0.6858434910 18.6627507424
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.164790142317017
@@ 1 2 -109.079594482142724
@@ 1 3 -109.003878581035735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3754 %
Double Excitation Contribution (+/-): 0.1456 % / 0.4790 %
||T1||/||T2|| : 12.6134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.992441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.031822 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.025675 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.018041 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.024615 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.018041 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.024615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.015807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8016 %
Double Excitation Contribution (+/-): 0.0468 % / 0.1516 %
||T1||/||T2|| : 22.4272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988749 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.011281 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.012821 |
| 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.010507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199801
Printed all double excitations greater than 0.008909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1208 %
Double Excitation Contribution (+/-): 0.2959 % / 0.5834 %
||T1||/||T2|| : 10.6177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.976630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.022986 |
| 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | -0.018984 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.021939 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.019874 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.023407 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (+) 642 | -0.019417 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.021398 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.019874 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.023407 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (+) 832 | -0.019417 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.021398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018753
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4874352046 13.2637866307
2 0.6807593399 18.5244039513
3 0.8356379939 22.7388665138
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.202286867433656
@@ 2 2 -109.008962732214343
@@ 2 3 -108.854084078118504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6322 %
Double Excitation Contribution : 2.3678 %
||T1||/||T2|| : 6.4214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.984513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.045669 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.094378 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.052880 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.036490 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.035908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197618
Printed all double excitations greater than 0.030775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7470 %
Double Excitation Contribution : 3.2530 %
||T1||/||T2|| : 5.4535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.972092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.060843 |
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.037741 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.037437 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.047891 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.055354 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.049244 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064653 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.050486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196720
Printed all double excitations greater than 0.036072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6005 %
Double Excitation Contribution : 1.3995 %
||T1||/||T2|| : 8.3936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.979145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.034845 |
| 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.025849 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.029560 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.024826 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.026117 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.026720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023660
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4214490314 11.4682115179
2 0.6673433495 18.1593362828
3 0.7684853495 20.9115501050
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.268273040683724
@@ 2 2 -109.022378722582275
@@ 2 3 -108.921236722567798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6253 %
Double Excitation Contribution (+/-): 0.0741 % / 0.3005 %
||T1||/||T2|| : 16.3062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.984227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026720 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.017073 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016673 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.016950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199625
Printed all double excitations greater than 0.012242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8846 %
Double Excitation Contribution (+/-): 0.3403 % / 0.7751 %
||T1||/||T2|| : 9.4155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.975880 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.030420 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.023480 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.023422 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.027300 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.022363 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024372 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.025526 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (+) 251 | -0.025057 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.024424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6433 %
Double Excitation Contribution (+/-): 0.0904 % / 0.2664 %
||T1||/||T2|| : 16.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.964513 |
| 2 1 | 3 3 | 13 | | 0.209818 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.015662 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.012163 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.017617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199643
Printed all double excitations greater than 0.011946
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4874352046 13.2637866307
2 0.6807593399 18.5244039513
3 0.8356379939 22.7388665138
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.202286867433656
@@ 3 2 -109.008962732214357
@@ 3 3 -108.854084078118518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6322 %
Double Excitation Contribution : 2.3678 %
||T1||/||T2|| : 6.4214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.984513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.045669 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.094378 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.052880 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.035908 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.036490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197618
Printed all double excitations greater than 0.030775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7470 %
Double Excitation Contribution : 3.2530 %
||T1||/||T2|| : 5.4535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.972092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.060843 |
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | 0.037741 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.037437 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.047891 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064653 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.050486 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.055354 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.049244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196720
Printed all double excitations greater than 0.036072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6005 %
Double Excitation Contribution : 1.3995 %
||T1||/||T2|| : 8.3936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.979145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.025849 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.034845 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.029560 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.024826 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.026117 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.026720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023660
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 12
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4214490314 11.4682115179
2 0.6673433495 18.1593362828
3 0.7684853495 20.9115501050
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.268273040683724
@@ 3 2 -109.022378722582275
@@ 3 3 -108.921236722567812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6253 %
Double Excitation Contribution (+/-): 0.0741 % / 0.3005 %
||T1||/||T2|| : 16.3062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.984227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.026720 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.017073 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016950 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.016673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199625
Printed all double excitations greater than 0.012242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8846 %
Double Excitation Contribution (+/-): 0.3403 % / 0.7751 %
||T1||/||T2|| : 9.4155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.975880 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.030420 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.023480 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.025526 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (+) 256 | -0.025057 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.024424 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.027300 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.024372 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.023422 |
| 2 2 3 1 | 5 1 1 3 | 16 11 | (+) 1380 | 0.022363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6433 %
Double Excitation Contribution (+/-): 0.0904 % / 0.2664 %
||T1||/||T2|| : 16.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.964513 |
| 3 1 | 3 3 | 13 | | 0.209818 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.015662 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.012163 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.017617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199643
Printed all double excitations greater than 0.011946
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0016402762 27.2560183947
2 1.0037227749 27.3126860679
3 1.3100030847 35.6469972546
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.688081795908914
@@ 4 2 -108.685999297174732
@@ 4 3 -108.379718987343935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.2560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9334 %
Double Excitation Contribution : 3.0666 %
||T1||/||T2|| : 5.6222
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 | 12 | | 0.689604 |
| 3 2 | 1 1 | 7 | | 0.689604 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.045659 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.039606 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.045382 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.045382 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.036617 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.036617 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.039606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2757 %
Double Excitation Contribution : 2.7243 %
||T1||/||T2|| : 5.9755
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 | 12 | | -0.689001 |
| 3 2 | 1 1 | 7 | | 0.689001 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.034414 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.045157 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.045157 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.034414 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.034414 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.034414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197257
Printed all double excitations greater than 0.033011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.6470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8816 %
Double Excitation Contribution : 2.1184 %
||T1||/||T2|| : 6.7974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.680682 |
| 3 2 | 2 1 | 8 | | 0.680682 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.007557 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 29 | 0.007557 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 31 | -0.007197 |
| 3 2 1 1 | 2 2 2 1 | 7 2 | 35 | 0.020956 |
| 3 2 1 1 | 4 2 2 1 | 9 2 | 37 | 0.008392 |
| 3 2 1 1 | 5 2 2 1 | 10 2 | 38 | -0.008587 |
| 3 2 1 1 | 1 2 3 1 | 11 2 | 39 | -0.011858 |
| 3 2 1 1 | 2 2 3 1 | 12 2 | 40 | 0.010327 |
| 3 2 1 1 | 3 2 3 1 | 13 2 | 41 | 0.010923 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 58 | -0.007197 |
| 3 2 1 1 | 2 2 1 2 | 2 7 | 170 | 0.020956 |
| 3 2 1 1 | 2 2 2 2 | 7 7 | 175 | -0.010379 |
| 3 2 1 1 | 2 4 1 2 | 2 9 | 226 | 0.008392 |
| 3 2 1 1 | 2 5 1 2 | 2 10 | 254 | -0.008587 |
| 3 2 1 1 | 2 1 1 3 | 2 11 | 282 | -0.011858 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.021425 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.020889 |
| 3 2 1 1 | 3 1 3 3 | 13 11 | 293 | -0.005861 |
| 3 2 1 1 | 2 2 1 3 | 2 12 | 310 | 0.010327 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.020889 |
| 3 2 1 1 | 2 2 3 3 | 12 12 | 320 | 0.029106 |
| 3 2 1 1 | 3 2 3 3 | 13 12 | 321 | 0.015667 |
| 3 2 1 1 | 2 3 1 3 | 2 13 | 338 | 0.010923 |
| 3 2 1 1 | 1 3 3 3 | 11 13 | 347 | -0.005861 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | 348 | 0.015667 |
| 3 2 1 1 | 3 3 3 3 | 13 13 | 349 | 0.006431 |
| 4 2 2 1 | 1 2 1 2 | 16 7 | 184 | 0.008695 |
| 4 2 2 1 | 1 1 1 3 | 16 11 | 296 | -0.012478 |
| 4 2 2 1 | 2 1 1 3 | 17 11 | 297 | 0.007912 |
| 4 2 2 1 | 2 3 1 3 | 17 13 | 353 | -0.005944 |
| 1 2 3 1 | 2 2 1 1 | 19 2 | 47 | 0.017288 |
| 1 2 3 1 | 6 2 1 1 | 23 2 | 51 | -0.012424 |
| 1 2 3 1 | 10 2 1 1 | 27 2 | 55 | -0.012053 |
| 1 2 3 1 | 11 2 1 1 | 28 2 | 56 | -0.009768 |
| 1 2 3 1 | 1 1 1 3 | 18 11 | 298 | 0.006472 |
| 1 2 3 1 | 2 2 1 3 | 19 12 | 327 | 0.009348 |
| 3 1 1 2 | 2 1 1 1 | 2 16 | 422 | -0.012053 |
| 3 1 1 2 | 2 2 1 1 | 2 17 | 450 | -0.009768 |
| 3 1 1 2 | 2 3 2 1 | 7 18 | 483 | 0.008695 |
| 3 1 1 2 | 1 3 3 1 | 11 18 | 487 | -0.012478 |
| 3 1 1 2 | 1 4 3 1 | 11 19 | 515 | 0.007912 |
| 3 1 1 2 | 3 4 3 1 | 13 19 | 517 | -0.005944 |
| 3 1 1 2 | 1 5 3 1 | 11 20 | 543 | 0.006472 |
| 3 1 1 2 | 2 6 1 1 | 2 21 | 562 | -0.017288 |
| 3 1 1 2 | 2 6 3 1 | 12 21 | 572 | -0.009348 |
| 3 1 1 2 | 2 10 1 1 | 2 25 | 674 | 0.012424 |
| 4 1 2 2 | 1 3 1 1 | 16 18 | 492 | 0.006532 |
| 1 1 3 2 | 4 1 1 1 | 21 16 | 441 | 0.007610 |
| 1 1 3 2 | 10 8 1 1 | 27 23 | 643 | 0.007610 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | 979 | -0.006370 |
| 4 1 1 1 | 1 2 3 2 | 5 13 | 981 | 0.006619 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.006433 |
| 4 1 1 1 | 1 9 1 2 | 1 20 | 1089 | 0.009608 |
| 4 1 1 1 | 2 9 1 2 | 2 20 | 1090 | -0.010345 |
| 4 1 1 1 | 1 9 3 2 | 5 20 | 1093 | -0.007415 |
| 4 1 1 1 | 2 10 2 2 | 4 21 | 1108 | 0.006611 |
| 4 1 1 1 | 1 10 3 2 | 5 21 | 1109 | 0.007035 |
| 4 1 1 1 | 1 11 1 2 | 1 22 | 1121 | -0.025171 |
| 4 1 1 1 | 1 11 2 2 | 3 22 | 1123 | -0.009819 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.018602 |
| 4 1 1 1 | 2 11 3 2 | 6 22 | 1126 | -0.023273 |
| 4 1 1 1 | 1 2 1 3 | 1 24 | 1153 | -0.009036 |
| 4 1 1 1 | 2 8 3 3 | 6 30 | 1254 | -0.005976 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | 1269 | 0.007750 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | 0.010914 |
| 4 1 1 1 | 1 11 3 3 | 5 33 | 1301 | -0.010086 |
| 3 1 2 1 | 1 2 1 2 | 7 13 | 983 | -0.006983 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.010914 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.006812 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | 1097 | 0.016210 |
| 3 1 2 1 | 4 9 1 2 | 10 20 | 1098 | -0.009508 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | 1099 | 0.025372 |
| 3 1 2 1 | 1 10 1 2 | 7 21 | 1111 | 0.008220 |
| 3 1 2 1 | 2 10 1 2 | 8 21 | 1112 | 0.010240 |
| 3 1 2 1 | 1 11 1 2 | 7 22 | 1127 | -0.006541 |
| 3 1 2 1 | 2 11 1 2 | 8 22 | 1128 | -0.008913 |
| 3 1 2 1 | 5 2 1 3 | 11 24 | 1163 | -0.012067 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.006812 |
| 3 1 2 1 | 2 11 1 3 | 8 33 | 1304 | -0.009608 |
| 3 1 2 1 | 3 11 1 3 | 9 33 | 1305 | -0.010345 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | 1054 | 0.007750 |
| 2 1 3 1 | 3 8 1 2 | 14 19 | 1086 | -0.010086 |
| 2 1 3 1 | 3 9 1 2 | 14 20 | 1102 | -0.007938 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.023203 |
| 2 1 3 1 | 5 1 1 3 | 16 23 | 1152 | -0.010646 |
| 2 1 3 1 | 5 2 1 3 | 16 24 | 1168 | -0.014821 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.006433 |
| 2 1 3 1 | 1 11 1 3 | 12 33 | 1308 | 0.007415 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | 1312 | 0.016210 |
| 4 2 1 2 | 1 1 1 1 | 1 34 | 1313 | -0.009508 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | 1314 | 0.025372 |
| 4 2 1 2 | 1 1 3 1 | 5 34 | 1317 | -0.007938 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.018602 |
| 4 2 1 2 | 2 5 1 1 | 2 38 | 1378 | -0.014821 |
| 3 2 2 2 | 5 1 1 1 | 11 34 | 1323 | 0.006611 |
| 3 2 2 2 | 2 2 1 1 | 8 35 | 1336 | -0.023273 |
| 3 2 2 2 | 3 2 1 1 | 9 35 | 1337 | -0.006541 |
| 3 2 2 2 | 4 2 1 1 | 10 35 | 1338 | -0.008913 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.023203 |
| 3 2 2 2 | 1 4 1 1 | 7 37 | 1367 | -0.010646 |
| 3 2 2 2 | 2 4 1 1 | 8 37 | 1368 | -0.009036 |
| 3 2 2 2 | 1 5 1 1 | 7 38 | 1383 | -0.012067 |
| 2 2 3 2 | 1 1 1 1 | 12 34 | 1324 | 0.007035 |
| 2 2 3 2 | 3 1 1 1 | 14 34 | 1326 | -0.008220 |
| 2 2 3 2 | 4 1 1 1 | 15 34 | 1327 | 0.010240 |
| 2 2 3 2 | 2 2 1 1 | 13 35 | 1341 | -0.025171 |
| 2 2 3 2 | 4 2 1 1 | 15 35 | 1343 | -0.009819 |
| 3 3 2 3 | 2 5 1 1 | 8 43 | 1464 | -0.005976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.005822
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9834233696 26.7603111505
2 1.0032635840 27.3001908494
3 1.2701468393 34.5624536474
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.706298702495829
@@ 4 2 -108.686458488017848
@@ 4 3 -108.419575232763691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1303 %
Double Excitation Contribution (+/-): 0.2626 % / 0.6071 %
||T1||/||T2|| : 10.6762
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 | 12 | | 0.688947 |
| 3 2 | 1 1 | 7 | | 0.688947 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.022013 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.022013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9640 %
Double Excitation Contribution (+/-): 0.2924 % / 0.7436 %
||T1||/||T2|| : 9.7737
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 | 12 | | -0.694660 |
| 3 2 | 1 1 | 7 | | 0.694660 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.022904 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.022741 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.022741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5024 %
Double Excitation Contribution (+/-): 0.1125 % / 0.3851 %
||T1||/||T2|| : 14.1407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 13 | | 0.606470 |
| 3 2 | 2 1 | 8 | | 0.606470 |
| 4 1 | 1 3 | 5 | | -0.470001 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003199 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 29 | -0.003199 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 31 | 0.003265 |
| 3 2 1 1 | 2 2 2 1 | 7 2 | (-) 35 | -0.004041 |
| 3 2 1 1 | 4 2 2 1 | 9 2 | (-) 37 | -0.003577 |
| 3 2 1 1 | 5 2 2 1 | 10 2 | (-) 38 | 0.003789 |
| 3 2 1 1 | 1 2 3 1 | 11 2 | (-) 39 | 0.005493 |
| 3 2 1 1 | 2 2 3 1 | 12 2 | (-) 40 | -0.003591 |
| 3 2 1 1 | 3 2 3 1 | 13 2 | (-) 41 | -0.004805 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 58 | -0.003265 |
| 3 2 1 1 | 2 1 2 2 | 7 6 | (-) 147 | 0.003155 |
| 3 2 1 1 | 2 2 1 2 | 2 7 | (-) 170 | 0.004041 |
| 3 2 1 1 | 1 2 2 2 | 6 7 | (-) 174 | -0.003155 |
| 3 2 1 1 | 2 4 1 2 | 2 9 | (-) 226 | 0.003577 |
| 3 2 1 1 | 2 5 1 2 | 2 10 | (-) 254 | -0.003789 |
| 3 2 1 1 | 2 1 1 3 | 2 11 | (+) 282 | -0.004780 |
| 3 2 1 1 | 2 1 1 3 | 2 11 | (-) 282 | -0.005493 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.010737 |
| 3 2 1 1 | 1 2 1 3 | 1 12 | (+) 309 | 0.004780 |
| 3 2 1 1 | 2 2 1 3 | 2 12 | (-) 310 | 0.003591 |
| 3 2 1 1 | 3 2 1 3 | 3 12 | (+) 311 | -0.002966 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.010737 |
| 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 321 | -0.004813 |
| 3 2 1 1 | 2 3 1 3 | 2 13 | (+) 338 | 0.002966 |
| 3 2 1 1 | 2 3 1 3 | 2 13 | (-) 338 | 0.004805 |
| 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 348 | 0.004813 |
| 4 2 2 1 | 1 1 1 3 | 16 11 | (-) 296 | -0.006678 |
| 4 2 2 1 | 2 1 1 3 | 17 11 | (-) 297 | 0.002964 |
| 4 2 2 1 | 2 2 1 3 | 17 12 | (-) 325 | -0.005234 |
| 1 2 3 1 | 2 2 1 1 | 19 2 | (-) 47 | -0.005401 |
| 1 2 3 1 | 6 2 1 1 | 23 2 | (-) 51 | 0.004321 |
| 1 2 3 1 | 10 2 1 1 | 27 2 | (+) 55 | -0.003968 |
| 1 2 3 1 | 10 2 1 1 | 27 2 | (-) 55 | 0.007070 |
| 1 2 3 1 | 11 2 1 1 | 28 2 | (+) 56 | -0.002841 |
| 1 2 3 1 | 11 2 1 1 | 28 2 | (-) 56 | 0.005453 |
| 1 2 3 1 | 4 2 1 2 | 21 7 | (-) 189 | -0.003075 |
| 1 2 3 1 | 10 2 1 2 | 27 7 | (+) 195 | -0.002943 |
| 1 2 3 1 | 1 1 1 3 | 18 11 | (-) 298 | 0.003417 |
| 1 2 3 1 | 10 1 1 3 | 27 11 | (+) 307 | -0.002928 |
| 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | 0.004327 |
| 1 2 3 1 | 10 3 1 3 | 27 13 | (+) 363 | 0.003137 |
| 3 1 1 2 | 2 1 1 1 | 2 16 | (+) 422 | -0.003968 |
| 3 1 1 2 | 2 1 1 1 | 2 16 | (-) 422 | -0.007070 |
| 3 1 1 2 | 2 1 2 1 | 7 16 | (+) 427 | -0.002943 |
| 3 1 1 2 | 1 1 3 1 | 11 16 | (+) 431 | -0.002928 |
| 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | -0.004327 |
| 3 1 1 2 | 3 1 3 1 | 13 16 | (+) 433 | 0.003137 |
| 3 1 1 2 | 2 2 1 1 | 2 17 | (+) 450 | -0.002841 |
| 3 1 1 2 | 2 2 1 1 | 2 17 | (-) 450 | -0.005453 |
| 3 1 1 2 | 1 3 3 1 | 11 18 | (-) 487 | 0.006678 |
| 3 1 1 2 | 1 4 3 1 | 11 19 | (-) 515 | -0.002964 |
| 3 1 1 2 | 2 4 3 1 | 12 19 | (-) 516 | 0.005234 |
| 3 1 1 2 | 1 5 3 1 | 11 20 | (-) 543 | -0.003417 |
| 3 1 1 2 | 2 6 1 1 | 2 21 | (-) 562 | -0.005401 |
| 3 1 1 2 | 2 8 2 1 | 7 23 | (-) 623 | 0.003075 |
| 3 1 1 2 | 2 10 1 1 | 2 25 | (-) 674 | 0.004321 |
| 4 1 2 2 | 1 6 1 1 | 16 21 | (+) 576 | -0.003791 |
| 1 1 3 2 | 4 6 1 1 | 21 21 | (-) 581 | 0.003195 |
| 1 1 3 2 | 2 8 1 1 | 19 23 | (+) 635 | -0.003108 |
| 1 1 3 2 | 2 8 1 1 | 19 23 | (-) 635 | 0.003195 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.005280 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.005898 |
| 4 1 1 1 | 1 2 3 2 | 5 13 | (-) 981 | 0.006192 |
| 4 1 1 1 | 2 3 2 2 | 4 14 | (-) 996 | 0.003954 |
| 4 1 1 1 | 1 3 3 2 | 5 14 | (-) 997 | 0.003441 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.003893 |
| 4 1 1 1 | 2 8 3 2 | 6 19 | (-) 1078 | 0.003273 |
| 4 1 1 1 | 1 9 1 2 | 1 20 | (+) 1089 | -0.003366 |
| 4 1 1 1 | 1 9 1 2 | 1 20 | (-) 1089 | -0.004241 |
| 4 1 1 1 | 2 9 1 2 | 2 20 | (+) 1090 | -0.003781 |
| 4 1 1 1 | 2 9 1 2 | 2 20 | (-) 1090 | 0.004544 |
| 4 1 1 1 | 1 9 3 2 | 5 20 | (-) 1093 | 0.003276 |
| 4 1 1 1 | 1 10 3 2 | 5 21 | (+) 1109 | 0.004797 |
| 4 1 1 1 | 1 10 3 2 | 5 21 | (-) 1109 | -0.003121 |
| 4 1 1 1 | 1 11 1 2 | 1 22 | (-) 1121 | 0.009970 |
| 4 1 1 1 | 1 11 2 2 | 3 22 | (-) 1123 | 0.003874 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | -0.007869 |
| 4 1 1 1 | 2 11 3 2 | 6 22 | (+) 1126 | -0.003931 |
| 4 1 1 1 | 2 11 3 2 | 6 22 | (-) 1126 | 0.009145 |
| 4 1 1 1 | 1 2 1 3 | 1 24 | (-) 1153 | 0.003869 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (+) 1269 | 0.003982 |
| 4 1 1 1 | 1 9 3 3 | 5 31 | (-) 1269 | -0.004671 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.007174 |
| 4 1 1 1 | 2 11 1 3 | 2 33 | (-) 1298 | 0.003273 |
| 4 1 1 1 | 1 11 3 3 | 5 33 | (-) 1301 | 0.004427 |
| 3 1 2 1 | 1 2 1 2 | 7 13 | (-) 983 | -0.004672 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | (+) 1065 | 0.004460 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.007174 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.003963 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | -0.005345 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (+) 1083 | -0.003924 |
| 3 1 2 1 | 5 8 1 2 | 11 19 | (-) 1083 | 0.003111 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | (+) 1097 | 0.003180 |
| 3 1 2 1 | 3 9 1 2 | 9 20 | (-) 1097 | -0.007027 |
| 3 1 2 1 | 4 9 1 2 | 10 20 | (-) 1098 | 0.004041 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | (+) 1099 | 0.009639 |
| 3 1 2 1 | 5 9 1 2 | 11 20 | (-) 1099 | -0.011031 |
| 3 1 2 1 | 1 10 1 2 | 7 21 | (-) 1111 | -0.003619 |
| 3 1 2 1 | 2 10 1 2 | 8 21 | (+) 1112 | 0.003084 |
| 3 1 2 1 | 2 10 1 2 | 8 21 | (-) 1112 | -0.004576 |
| 3 1 2 1 | 2 11 1 2 | 8 22 | (-) 1128 | 0.003470 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | (+) 1271 | 0.003580 |
| 3 1 2 1 | 1 9 1 3 | 7 31 | (-) 1271 | -0.003713 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.003963 |
| 3 1 2 1 | 2 11 1 3 | 8 33 | (+) 1304 | 0.003366 |
| 3 1 2 1 | 2 11 1 3 | 8 33 | (-) 1304 | 0.004241 |
| 3 1 2 1 | 3 11 1 3 | 9 33 | (+) 1305 | -0.003781 |
| 3 1 2 1 | 3 11 1 3 | 9 33 | (-) 1305 | 0.004544 |
| 2 1 3 1 | 4 2 1 2 | 15 13 | (-) 991 | 0.003954 |
| 2 1 3 1 | 5 2 1 2 | 16 13 | (-) 992 | 0.003441 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (+) 1054 | 0.003982 |
| 2 1 3 1 | 3 6 1 2 | 14 17 | (-) 1054 | -0.004671 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | (+) 1056 | 0.003580 |
| 2 1 3 1 | 5 6 1 2 | 16 17 | (-) 1056 | -0.003713 |
| 2 1 3 1 | 3 8 1 2 | 14 19 | (-) 1086 | 0.004427 |
| 2 1 3 1 | 3 9 1 2 | 14 20 | (-) 1102 | 0.003462 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.009867 |
| 2 1 3 1 | 5 1 1 3 | 16 23 | (-) 1152 | 0.003754 |
| 2 1 3 1 | 5 2 1 3 | 16 24 | (-) 1168 | 0.003787 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | (+) 1280 | 0.004460 |
| 2 1 3 1 | 2 10 1 3 | 13 32 | (-) 1293 | 0.003111 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.003893 |
| 2 1 3 1 | 1 11 1 3 | 12 33 | (-) 1308 | -0.003276 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | (+) 1312 | 0.003180 |
| 2 1 3 1 | 5 11 1 3 | 16 33 | (-) 1312 | -0.007027 |
| 4 2 1 2 | 1 1 1 1 | 1 34 | (-) 1313 | 0.004041 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | (+) 1314 | 0.009639 |
| 4 2 1 2 | 2 1 1 1 | 2 34 | (-) 1314 | -0.011031 |
| 4 2 1 2 | 1 1 3 1 | 5 34 | (-) 1317 | 0.003462 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | 0.005345 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | -0.007869 |
| 4 2 1 2 | 1 5 1 1 | 1 38 | (+) 1377 | 0.003924 |
| 4 2 1 2 | 2 5 1 1 | 2 38 | (+) 1378 | 0.003931 |
| 4 2 1 2 | 2 5 1 1 | 2 38 | (-) 1378 | 0.003787 |
| 3 2 2 2 | 2 2 1 1 | 8 35 | (-) 1336 | 0.009145 |
| 3 2 2 2 | 4 2 1 1 | 10 35 | (-) 1338 | 0.003470 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.009867 |
| 3 2 2 2 | 1 4 1 1 | 7 37 | (-) 1367 | 0.003754 |
| 3 2 2 2 | 2 4 1 1 | 8 37 | (-) 1368 | 0.003869 |
| 2 2 3 2 | 1 1 1 1 | 12 34 | (+) 1324 | 0.004797 |
| 2 2 3 2 | 1 1 1 1 | 12 34 | (-) 1324 | -0.003121 |
| 2 2 3 2 | 3 1 1 1 | 14 34 | (-) 1326 | 0.003619 |
| 2 2 3 2 | 4 1 1 1 | 15 34 | (+) 1327 | 0.003084 |
| 2 2 3 2 | 4 1 1 1 | 15 34 | (-) 1327 | -0.004576 |
| 2 2 3 2 | 2 2 1 1 | 13 35 | (-) 1341 | 0.009970 |
| 2 2 3 2 | 4 2 1 1 | 15 35 | (-) 1343 | 0.003874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.002822
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -109.6897220720673261
Iter. 1: Coupled cluster CCSD energy : -109.7008178009949262
Iter. 2: Coupled cluster CCSD energy : -109.7039330991462407
Iter. 3: Coupled cluster CCSD energy : -109.7039384996688796
Iter. 4: Coupled cluster CCSD energy : -109.7039412347078837
Iter. 5: Coupled cluster CCSD energy : -109.7039407449265269
Iter. 6: Coupled cluster CCSD energy : -109.7039407708506644
Iter. 7: Coupled cluster CCSD energy : -109.7039408489668091
Iter. 8: Coupled cluster CCSD energy : -109.7039408445264854
CCSD energy converged to within 0.10D-07 is -109.703940844526
Final 2-norm of the CC vector function: 5.89786544D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.4829487154
Total RSTAR energy: -109.6897220721
Total CCSD energy: -109.7039408445
+--------------------------------------------+
! 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: 1937
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 0.5396041941 14.6833770463
2 0.7204465770 19.6043486100
3 0.7590354253 20.6544045872
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.164336650451474
@@ 1 2 -108.983494267506885
@@ 1 3 -108.944905419213725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2595 %
Double Excitation Contribution : 3.7405 %
||T1||/||T2|| : 5.0729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.978830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.040076 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.106068 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.063169 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.058422 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.058422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196224
Printed all double excitations greater than 0.038681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7128 %
Double Excitation Contribution : 3.2872 %
||T1||/||T2|| : 5.4241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.801586 |
| 1 1 | 2 3 | 24 | | -0.552960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.056048 |
| 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.042000 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.039368 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.052378 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.037780 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.037780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196685
Printed all double excitations greater than 0.036261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9879 %
Double Excitation Contribution : 3.0121 %
||T1||/||T2|| : 5.6744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.559536 |
| 1 1 | 2 3 | 24 | | 0.796234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.038441 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.043624 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.081087 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.038248 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.038248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034711
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.5219525704 14.2030519318
2 0.6113815588 16.6365384964
3 0.6844702854 18.6253839175
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.181988274152900
@@ 1 2 -109.092559285691010
@@ 1 3 -109.019470559083061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0724 %
Double Excitation Contribution (+/-): 0.1502 % / 0.7774 %
||T1||/||T2|| : 10.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.991298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.044890 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.030668 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.029428 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.029428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6590 %
Double Excitation Contribution (+/-): 0.0553 % / 0.2858 %
||T1||/||T2|| : 17.0947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.018615 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017112 |
| 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.012647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199659
Printed all double excitations greater than 0.011680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9861 %
Double Excitation Contribution (+/-): 0.3037 % / 0.7102 %
||T1||/||T2|| : 9.8805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.975617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.022276 |
| 1 1 1 1 | 6 1 2 2 | 17 12 | (-) 148 | -0.020355 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.023605 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.029454 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.023286 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.021918 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.023286 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.021918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198983
Printed all double excitations greater than 0.020139
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.4809518878 13.0873666062
2 0.6821292962 18.5616823592
3 0.8331474231 22.6710946332
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.222988956696938
@@ 2 2 -109.021811548347060
@@ 2 3 -108.870793421438506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7966 %
Double Excitation Contribution : 4.2034 %
||T1||/||T2|| : 4.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.975002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.055054 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138938 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.069099 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.042204 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.041304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2143 %
Double Excitation Contribution : 3.7857 %
||T1||/||T2|| : 5.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.968751 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.060691 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.041001 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.068511 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.051891 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.047862 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.064516 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.050979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4930 %
Double Excitation Contribution : 2.5070 %
||T1||/||T2|| : 6.2360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.973025 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.039177 |
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.049145 |
| 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.034206 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.042956 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.033173 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.032853 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.036707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031667
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.4201015599 11.4315449538
2 0.6680942130 18.1797683183
3 0.7661511565 20.8480334824
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.283839284619049
@@ 2 2 -109.035846631529481
@@ 2 3 -108.937789688027735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3807 %
Double Excitation Contribution (+/-): 0.0770 % / 0.5423 %
||T1||/||T2|| : 12.6675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.983518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.041286 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023541 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.020138 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.021013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7585 %
Double Excitation Contribution (+/-): 0.3127 % / 0.9288 %
||T1||/||T2|| : 8.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.974455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.031133 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.033804 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026047 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023960 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.022742 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.023845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3460 %
Double Excitation Contribution (+/-): 0.1113 % / 0.5427 %
||T1||/||T2|| : 12.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.964283 |
| 2 1 | 3 3 | 13 | | 0.208624 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.024962 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.022571 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.024674 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | (-) 500 | 0.016387 |
| 1 1 2 1 | 4 9 1 2 | 19 20 | (-) 551 | 0.016309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016175
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.4809518878 13.0873666062
2 0.6821292962 18.5616823592
3 0.8331474231 22.6710946332
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.222988956696938
@@ 3 2 -109.021811548347060
@@ 3 3 -108.870793421438492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7966 %
Double Excitation Contribution : 4.2034 %
||T1||/||T2|| : 4.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.975002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.055054 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.138938 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.069099 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.041304 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.042204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2143 %
Double Excitation Contribution : 3.7857 %
||T1||/||T2|| : 5.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.968751 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.060691 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | -0.041001 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.068511 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.064516 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.050979 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.051891 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.047862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4930 %
Double Excitation Contribution : 2.5070 %
||T1||/||T2|| : 6.2360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.973025 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.039177 |
| 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.034206 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.049145 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.042956 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.033173 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.032853 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.036707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197477
Printed all double excitations greater than 0.031667
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.4201015599 11.4315449538
2 0.6680942130 18.1797683183
3 0.7661511565 20.8480334824
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.283839284619049
@@ 3 2 -109.035846631529481
@@ 3 3 -108.937789688027721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3807 %
Double Excitation Contribution (+/-): 0.0770 % / 0.5423 %
||T1||/||T2|| : 12.6675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.983518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.041286 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.023541 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021013 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.020138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7585 %
Double Excitation Contribution (+/-): 0.3127 % / 0.9288 %
||T1||/||T2|| : 8.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.974455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.031133 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.033804 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.022742 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.023845 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.026047 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.023960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3460 %
Double Excitation Contribution (+/-): 0.1113 % / 0.5427 %
||T1||/||T2|| : 12.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.964283 |
| 3 1 | 3 3 | 13 | | 0.208624 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.024962 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.022571 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.024674 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | (-) 500 | 0.016387 |
| 1 1 3 1 | 7 9 1 2 | 24 20 | (-) 556 | 0.016309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199345
Printed all double excitations greater than 0.016175
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.9912707615 26.9738495475
2 0.9994295955 27.1958627147
3 1.1617670806 31.6132903932
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.712670083018580
@@ 4 2 -108.704511249000504
@@ 4 3 -108.542173763909645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4426 %
Double Excitation Contribution : 8.5574 %
||T1||/||T2|| : 3.2689
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 | 12 | | 0.668964 |
| 3 2 | 1 1 | 7 | | 0.668964 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.192340 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.066945 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.066945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.191251
Printed all double excitations greater than 0.058506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0276 %
Double Excitation Contribution : 3.9724 %
||T1||/||T2|| : 4.9167
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 | 12 | | -0.684859 |
| 3 2 | 1 1 | 7 | | 0.684859 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.045304 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.045304 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.059163 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.059163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2366 %
Double Excitation Contribution : 89.7634 %
||T1||/||T2|| : 0.3377
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 | 12 | | 0.149851 |
| 3 2 | 1 1 | 7 | | 0.149851 |
| 4 1 | 1 3 | 5 | | 0.236641 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.863677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.063989
Printed all double excitations greater than 0.189487
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.9797242359 26.6596526033
2 0.9900043898 26.9393898205
3 1.1374478511 30.9515304954
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.724216608612238
@@ 4 2 -108.713936454721122
@@ 4 3 -108.566492993414286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8589 %
Double Excitation Contribution (+/-): 0.2581 % / 0.8829 %
||T1||/||T2|| : 9.3079
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 | 12 | | 0.688527 |
| 3 2 | 1 1 | 7 | | 0.688527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.029797 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.029797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7789 %
Double Excitation Contribution (+/-): 0.2956 % / 2.9255 %
||T1||/||T2|| : 5.4813
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 | 12 | | -0.686466 |
| 3 2 | 1 1 | 7 | | 0.686466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.124523 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.038216 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.038216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.196753
Printed all double excitations greater than 0.035895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2001 %
Double Excitation Contribution (+/-): 1.4564 % / 77.3435 %
||T1||/||T2|| : 0.5187
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 | 12 | | -0.321070 |
| 3 2 | 1 1 | 7 | | 0.321070 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.184195 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.184195 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.798407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.092087
Printed all double excitations greater than 0.177539
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -109.7039408445264854
Iter. 1: Coupled cluster CC3 energy : -109.7071668319668447
Iter. 2: Coupled cluster CC3 energy : -109.7072799308873670
Iter. 3: Coupled cluster CC3 energy : -109.7073497915533693
Iter. 4: Coupled cluster CC3 energy : -109.7073543568587013
Iter. 5: Coupled cluster CC3 energy : -109.7073534281476270
Iter. 6: Coupled cluster CC3 energy : -109.7073534281792888
CC3 energy converged to within 0.10D-07 is -109.707353428179
Final 2-norm of the CC vector function: 4.62417298D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.4829487154
Total RSTAR energy: -109.7039408445
Total CC3 energy: -109.7073534282
+--------------------------------------------+
! 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: 1937
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= 0.759035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5405163700 14.7081986147
2 0.7206840867 19.6108115759
3 0.7589169312 20.6511801973
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.166837058220580
@@ 1 2 -108.986669341526309
@@ 1 3 -108.948436497017184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7521 %
Double Excitation Contribution : 4.2479 %
||T1||/||T2|| : 4.7477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.976234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.045687 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.112865 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065530 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.062592 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.062592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.195706
Printed all double excitations greater than 0.041221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1385 %
Double Excitation Contribution : 3.8615 %
||T1||/||T2|| : 4.9897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.778191 |
| 1 1 | 2 3 | 24 | | -0.580669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.063547 |
| 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.042927 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.044804 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.056077 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.043358 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.043358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196101
Printed all double excitations greater than 0.039301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4758 %
Double Excitation Contribution : 3.5242 %
||T1||/||T2|| : 5.2321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.571387 |
| 1 1 | 2 3 | 24 | | 0.784647 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.046182 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.052685 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.081827 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.042550 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.042550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037546
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= 0.758917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540516 14.708198
2 0.720684 19.610809
3 0.758917 20.651178
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 -108.948436576645832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7521 %
Double Excitation Contribution : 4.2479 %
||T1||/||T2|| : 4.7477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.976234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.045687 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.112865 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065530 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.062592 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.062592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.195706
Printed all double excitations greater than 0.041221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1385 %
Double Excitation Contribution : 3.8615 %
||T1||/||T2|| : 4.9897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.778192 |
| 1 1 | 2 3 | 24 | | -0.580666 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.063547 |
| 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.042927 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.044804 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.056077 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.043358 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.043358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196101
Printed all double excitations greater than 0.039301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4758 %
Double Excitation Contribution : 3.5242 %
||T1||/||T2|| : 5.2321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.571385 |
| 1 1 | 2 3 | 24 | | 0.784648 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.046182 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.052685 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.081827 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.042550 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.042550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037546
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= 0.720684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540516 14.708191
2 0.720684 19.610802
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.986669710898965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7576 %
Double Excitation Contribution : 4.2424 %
||T1||/||T2|| : 4.7509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.976262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.045619 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.112787 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065512 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.062549 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.062549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195712
Printed all double excitations greater than 0.041194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1461 %
Double Excitation Contribution : 3.8539 %
||T1||/||T2|| : 4.9948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.778300 |
| 1 1 | 2 3 | 24 | | -0.580583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.063434 |
| 1 1 1 1 | 3 1 2 2 | 14 12 | 103 | 0.042915 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | 288 | 0.044713 |
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.056056 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.043266 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.043266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196108
Printed all double excitations greater than 0.039263
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540509 14.707995
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.166844556705669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7834 %
Double Excitation Contribution : 4.2166 %
||T1||/||T2|| : 4.7661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.976396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.045284 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.112411 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | 0.065415 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.062358 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.062358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195738
Printed all double excitations greater than 0.041069
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.684470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5231618970 14.2359593823
2 0.6122926297 16.6613299946
3 0.6864144865 18.6782883195
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.184191531216541
@@ 1 2 -109.095060798518304
@@ 1 3 -109.020938941678153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9599 %
Double Excitation Contribution (+/-): 0.1689 % / 0.8712 %
||T1||/||T2|| : 9.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047533 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032370 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.031390 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.031390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6276 %
Double Excitation Contribution (+/-): 0.0613 % / 0.3111 %
||T1||/||T2|| : 16.3555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019847 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017532 |
| 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.012664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7722 %
Double Excitation Contribution (+/-): 0.3735 % / 0.8542 %
||T1||/||T2|| : 8.9694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.974134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.024306 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.027689 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.034238 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026865 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.023335 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026865 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.023335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022161
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= 0.686414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523163 14.235997
2 0.612293 16.661343
3 0.686418 18.678397
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -109.020934931335063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9599 %
Double Excitation Contribution (+/-): 0.1689 % / 0.8712 %
||T1||/||T2|| : 9.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047533 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032370 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.031390 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.031390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6276 %
Double Excitation Contribution (+/-): 0.0613 % / 0.3111 %
||T1||/||T2|| : 16.3555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019847 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017532 |
| 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.012664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7722 %
Double Excitation Contribution (+/-): 0.3735 % / 0.8542 %
||T1||/||T2|| : 8.9694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 12 | | 0.974134 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 14 12 | (-) 103 | 0.024306 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (+) 288 | 0.027689 |
| 1 1 1 1 | 2 1 3 2 | 24 12 | (-) 288 | 0.034238 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (-) 573 | 0.026865 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | (-) 642 | -0.023335 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (-) 753 | 0.026865 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | (-) 832 | -0.023335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022161
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= 0.612293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523154 14.235758
2 0.612285 16.661134
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -109.095068012347113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9619 %
Double Excitation Contribution (+/-): 0.1686 % / 0.8696 %
||T1||/||T2|| : 9.7635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990511 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047482 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032342 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.031358 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.031358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6281 %
Double Excitation Contribution (+/-): 0.0612 % / 0.3107 %
||T1||/||T2|| : 16.3667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.988107 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019825 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.017526 |
| 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | -0.012663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199628
Printed all double excitations greater than 0.012197
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523150 14.235626
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.184203791988779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9645 %
Double Excitation Contribution (+/-): 0.1682 % / 0.8673 %
||T1||/||T2|| : 9.7762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.990527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.047409 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.032302 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.031313 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.031313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020352
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.833147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4814677833 13.1014048368
2 0.6833246966 18.5942108585
3 0.8323491634 22.6493728834
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.225885644852781
@@ 2 2 -109.024028731608652
@@ 2 3 -108.875004264732951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3648 %
Double Excitation Contribution : 4.6352 %
||T1||/||T2|| : 4.5359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061809 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.145177 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070942 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.045045 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.044217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2816 %
Double Excitation Contribution : 4.7184 %
||T1||/||T2|| : 4.4938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.963902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.072370 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.080907 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.061294 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051686 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.074865 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.054778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2010 %
Double Excitation Contribution : 2.7990 %
||T1||/||T2|| : 5.8930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.971993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.043803 |
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.051169 |
| 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.035869 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.045323 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.035937 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.034090 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.037794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033460
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= 0.832349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481468 13.101402
2 0.683324 18.594187
3 0.832350 22.649385
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.875003821004526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3648 %
Double Excitation Contribution : 4.6352 %
||T1||/||T2|| : 4.5359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061809 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.145177 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070942 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.045045 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.044217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2816 %
Double Excitation Contribution : 4.7184 %
||T1||/||T2|| : 4.4938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.963902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.072370 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.080907 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.061294 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051686 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.074865 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.054778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2010 %
Double Excitation Contribution : 2.7990 %
||T1||/||T2|| : 5.8930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.971993 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.043803 |
| 2 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.051169 |
| 2 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.035869 |
| 2 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.045323 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.035937 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | 0.034090 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | -0.037794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033460
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= 0.683324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481461 13.101224
2 0.683271 18.592761
Converged root to diff. 0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -109.024082030551781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3841 %
Double Excitation Contribution : 4.6159 %
||T1||/||T2|| : 4.5458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.972882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061474 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.144899 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070881 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.044926 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.044095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195330
Printed all double excitations greater than 0.042969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3275 %
Double Excitation Contribution : 4.6725 %
||T1||/||T2|| : 4.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.964140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.071760 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.080258 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.060838 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.051554 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.074384 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | -0.054648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195272
Printed all double excitations greater than 0.043232
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481457 13.101106
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.225896622085799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4077 %
Double Excitation Contribution : 4.5923 %
||T1||/||T2|| : 4.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.973004 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061069 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.144554 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070803 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.044780 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.043947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195354
Printed all double excitations greater than 0.042859
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.766151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4211927113 11.4612366944
2 0.6693904638 18.2150410973
3 0.7651826735 20.8216797188
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.286160716850290
@@ 2 2 -109.037962964367779
@@ 2 3 -108.942170754702275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3227 %
Double Excitation Contribution (+/-): 0.0853 % / 0.5920 %
||T1||/||T2|| : 12.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.983178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042910 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024221 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021251 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.022253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4587 %
Double Excitation Contribution (+/-): 0.3904 % / 1.1509 %
||T1||/||T2|| : 7.9926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.972646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.036972 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.039760 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030692 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025881 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.026843 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.025648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2737 %
Double Excitation Contribution (+/-): 0.1252 % / 0.6011 %
||T1||/||T2|| : 11.6914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.963493 |
| 2 1 | 3 3 | 13 | | 0.209847 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.027176 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.023249 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017044
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= 0.765183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421192 11.461225
2 0.669388 18.214978
3 0.765183 20.821688
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.942170451388264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3227 %
Double Excitation Contribution (+/-): 0.0853 % / 0.5920 %
||T1||/||T2|| : 12.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.983178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042910 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024221 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021251 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.022253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4587 %
Double Excitation Contribution (+/-): 0.3904 % / 1.1509 %
||T1||/||T2|| : 7.9926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.972646 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.036972 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.039760 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030692 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025881 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.026843 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.025648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2737 %
Double Excitation Contribution (+/-): 0.1252 % / 0.6011 %
||T1||/||T2|| : 11.6914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.963493 |
| 2 1 | 3 3 | 13 | | 0.209847 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.027176 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.023249 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | -0.025494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017044
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= 0.669388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421180 11.460896
2 0.669349 18.213901
Converged root to diff. 0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -109.038004874275302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3241 %
Double Excitation Contribution (+/-): 0.0851 % / 0.5908 %
||T1||/||T2|| : 12.1225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.983189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042867 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024209 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021223 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.022224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4681 %
Double Excitation Contribution (+/-): 0.3879 % / 1.1440 %
||T1||/||T2|| : 8.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.972707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.036779 |
| 2 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.039573 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030543 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025837 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.026709 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | (-) 251 | 0.025608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024754
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421157 11.460269
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.286196283237558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3280 %
Double Excitation Contribution (+/-): 0.0845 % / 0.5874 %
||T1||/||T2|| : 12.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.983217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042742 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024170 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.021154 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.022149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016395
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.833147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4814677833 13.1014048368
2 0.6833246966 18.5942108585
3 0.8323491634 22.6493728834
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.225885644852781
@@ 3 2 -109.024028731608652
@@ 3 3 -108.875004264732951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3648 %
Double Excitation Contribution : 4.6352 %
||T1||/||T2|| : 4.5359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061809 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.145177 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070942 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.044217 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.045045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2816 %
Double Excitation Contribution : 4.7184 %
||T1||/||T2|| : 4.4938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.963902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.072370 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.080907 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074865 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.054778 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.061294 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.051686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2010 %
Double Excitation Contribution : 2.7990 %
||T1||/||T2|| : 5.8930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.971993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.043803 |
| 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.035869 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.051169 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.045323 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.035937 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.034090 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.037794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033460
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= 0.832349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481468 13.101402
2 0.683324 18.594187
3 0.832350 22.649385
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.875003821004526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3648 %
Double Excitation Contribution : 4.6352 %
||T1||/||T2|| : 4.5359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061809 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.145177 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070942 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.044217 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.045045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195310
Printed all double excitations greater than 0.043059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2816 %
Double Excitation Contribution : 4.7184 %
||T1||/||T2|| : 4.4938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.963902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.072370 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.080907 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074865 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.054778 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.061294 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.051686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2010 %
Double Excitation Contribution : 2.7990 %
||T1||/||T2|| : 5.8930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.971993 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.043803 |
| 3 1 1 1 | 4 8 1 2 | 4 19 | 508 | 0.035869 |
| 3 1 1 1 | 4 8 2 2 | 9 19 | 513 | 0.051169 |
| 3 1 1 1 | 3 9 2 2 | 8 20 | 540 | -0.045323 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.035937 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | 0.034090 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | -0.037794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033460
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= 0.683324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481461 13.101224
2 0.683271 18.592761
Converged root to diff. 0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -109.024082030551781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3841 %
Double Excitation Contribution : 4.6159 %
||T1||/||T2|| : 4.5458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.972882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061474 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.144899 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070881 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.044095 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.044926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195330
Printed all double excitations greater than 0.042969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3275 %
Double Excitation Contribution : 4.6725 %
||T1||/||T2|| : 4.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.964140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.071760 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | 239 | 0.080258 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.074384 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | -0.054648 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.060838 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | -0.051554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.195272
Printed all double excitations greater than 0.043232
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.481461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.481457 13.101106
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.225896622085799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4077 %
Double Excitation Contribution : 4.5923 %
||T1||/||T2|| : 4.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.973004 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.061069 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.144554 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.070803 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.043947 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.044780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.195354
Printed all double excitations greater than 0.042859
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.766151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4211927113 11.4612366944
2 0.6693904638 18.2150410973
3 0.7651826735 20.8216797188
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.286160716850290
@@ 3 2 -109.037962964367779
@@ 3 3 -108.942170754702261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3227 %
Double Excitation Contribution (+/-): 0.0853 % / 0.5920 %
||T1||/||T2|| : 12.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.983178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042910 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024221 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022253 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4587 %
Double Excitation Contribution (+/-): 0.3904 % / 1.1509 %
||T1||/||T2|| : 7.9926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.972646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.036972 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.039760 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026843 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025648 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.030692 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2737 %
Double Excitation Contribution (+/-): 0.1252 % / 0.6011 %
||T1||/||T2|| : 11.6914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.963493 |
| 3 1 | 3 3 | 13 | | 0.209847 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.027176 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.023249 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017044
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= 0.765183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421192 11.461225
2 0.669388 18.214978
3 0.765183 20.821688
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.942170451388250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3227 %
Double Excitation Contribution (+/-): 0.0853 % / 0.5920 %
||T1||/||T2|| : 12.1093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.983178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042910 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024221 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022253 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4587 %
Double Excitation Contribution (+/-): 0.3904 % / 1.1509 %
||T1||/||T2|| : 7.9926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.972646 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.036972 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.039760 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026843 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025648 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.030692 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2737 %
Double Excitation Contribution (+/-): 0.1252 % / 0.6011 %
||T1||/||T2|| : 11.6914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.963493 |
| 3 1 | 3 3 | 13 | | 0.209847 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.027176 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.023249 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | -0.025494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017044
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= 0.669388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421180 11.460896
2 0.669349 18.213901
Converged root to diff. 0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -109.038004874275302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3241 %
Double Excitation Contribution (+/-): 0.0851 % / 0.5908 %
||T1||/||T2|| : 12.1225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.983189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042867 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024209 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022224 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4681 %
Double Excitation Contribution (+/-): 0.3879 % / 1.1440 %
||T1||/||T2|| : 8.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.972707 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.036779 |
| 3 1 1 1 | 5 9 3 1 | 15 9 | (-) 239 | -0.039573 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.026709 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 256 | 0.025608 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.030543 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | (-) 251 | 0.025837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024754
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421157 11.460269
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.286196283237558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3280 %
Double Excitation Contribution (+/-): 0.0845 % / 0.5874 %
||T1||/||T2|| : 12.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.983217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.042742 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | -0.024170 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.022149 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.021154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016395
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 1.161767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9865809896 26.8462343622
2 0.9998165875 27.2063933020
3 1.0992777518 29.9128692573
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.720772438581889
@@ 4 2 -108.707536840678785
@@ 4 3 -108.608075676393000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9782 %
Double Excitation Contribution : 16.0218 %
||T1||/||T2|| : 2.2894
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 | 12 | | 0.640401 |
| 3 2 | 1 1 | 7 | | 0.640401 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.308434 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.086983 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.086983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.183279
Printed all double excitations greater than 0.080054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1168 %
Double Excitation Contribution : 4.8832 %
||T1||/||T2|| : 4.4135
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 | 12 | | -0.681597 |
| 3 2 | 1 1 | 7 | | 0.681597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.051384 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.051384 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.068482 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.068482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195056
Printed all double excitations greater than 0.044196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6404 %
Double Excitation Contribution : 86.3596 %
||T1||/||T2|| : 0.3974
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 | 12 | | 0.232323 |
| 3 2 | 1 1 | 7 | | 0.232323 |
| 4 1 | 1 3 | 5 | | 0.162227 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.187498 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.187498 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.840289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.073866
Printed all double excitations greater than 0.185860
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= 1.099278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.986735 26.850424
2 0.999800 27.205931
3 1.100499 29.946101
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= 1.100499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.986733 26.850364
2 0.999801 27.205960
3 1.100476 29.945468
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.606877703942189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2295 %
Double Excitation Contribution : 15.7705 %
||T1||/||T2|| : 2.3111
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 | 12 | | 0.641384 |
| 3 2 | 1 1 | 7 | | 0.641384 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.304997 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.086508 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.086508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.183553
Printed all double excitations greater than 0.079424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1355 %
Double Excitation Contribution : 4.8645 %
||T1||/||T2|| : 4.4224
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 | 12 | | -0.681669 |
| 3 2 | 1 1 | 7 | | 0.681669 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.051279 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.051279 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.068281 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.068281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195075
Printed all double excitations greater than 0.044111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4576 %
Double Excitation Contribution : 86.5424 %
||T1||/||T2|| : 0.3943
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 | 12 | | 0.229930 |
| 3 2 | 1 1 | 7 | | 0.229930 |
| 4 1 | 1 3 | 5 | | 0.163523 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | 151 | 0.186544 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | 286 | 0.186544 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.841398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.073369
Printed all double excitations greater than 0.186056
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= 0.999801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.986959 26.856514
2 0.999783 27.205482
Converged root to diff. 0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.707570348703541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6066 %
Double Excitation Contribution : 15.3934 %
||T1||/||T2|| : 2.3444
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 | 12 | | 0.642848 |
| 3 2 | 1 1 | 7 | | 0.642848 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.299765 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.085772 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.085772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.183964
Printed all double excitations greater than 0.078469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1667 %
Double Excitation Contribution : 4.8333 %
||T1||/||T2|| : 4.4373
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 | 12 | | -0.681778 |
| 3 2 | 1 1 | 7 | | 0.681778 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.051040 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.051040 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | 1281 | -0.067950 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | 1066 | 0.067950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195107
Printed all double excitations greater than 0.043970
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.986959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.986988 26.857315
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.720365216318868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6480 %
Double Excitation Contribution : 15.3520 %
||T1||/||T2|| : 2.3482
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 | 12 | | 0.643006 |
| 3 2 | 1 1 | 7 | | 0.643006 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.299188 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.085715 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.085715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.184009
Printed all double excitations greater than 0.078363
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 1.137448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9807176101 26.6866836887
2 0.9819731379 26.7208483389
3 1.0733452559 29.2072101478
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.726635818125388
@@ 4 2 -108.725380290292932
@@ 4 3 -108.634008172296546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5906 %
Double Excitation Contribution (+/-): 0.3269 % / 1.0826 %
||T1||/||T2|| : 8.3636
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 | 12 | | 0.687634 |
| 3 2 | 1 1 | 7 | | 0.687634 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.034417 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.034417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3164 %
Double Excitation Contribution (+/-): 0.3833 % / 7.3003 %
||T1||/||T2|| : 3.4662
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 | 12 | | -0.670350 |
| 3 2 | 1 1 | 7 | | 0.670350 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.226281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192163
Printed all double excitations greater than 0.055439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.1418 %
Double Excitation Contribution (+/-): 2.8004 % / 53.0578 %
||T1||/||T2|| : 0.8890
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 | 12 | | -0.463328 |
| 3 2 | 1 1 | 7 | | 0.463328 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.217630 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.151516 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.217630 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.626379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.132879
Printed all double excitations greater than 0.149477
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= 1.073345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.980688 26.685867
2 0.982255 26.728506
3 1.074592 29.241139
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= 1.074592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.980690 26.685934
2 0.982251 26.728422
3 1.074569 29.240510
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.632784425237020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5963 %
Double Excitation Contribution (+/-): 0.3252 % / 1.0785 %
||T1||/||T2|| : 8.3808
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 | 12 | | 0.687657 |
| 3 2 | 1 1 | 7 | | 0.687657 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.034314 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.034314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4937 %
Double Excitation Contribution (+/-): 0.3812 % / 7.1251 %
||T1||/||T2|| : 3.5103
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 | 12 | | -0.670994 |
| 3 2 | 1 1 | 7 | | 0.670994 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.222959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054795
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5187 %
Double Excitation Contribution (+/-): 2.7503 % / 53.7310 %
||T1||/||T2|| : 0.8778
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 | 12 | | -0.460043 |
| 3 2 | 1 1 | 7 | | 0.460043 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.216602 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.216602 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.631905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.131937
Printed all double excitations greater than 0.150308
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= 0.982251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.980652 26.684895
2 0.982623 26.738541
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= 0.982623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.980653 26.684913
2 0.982624 26.738546
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.724729900839307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6043 %
Double Excitation Contribution (+/-): 0.3230 % / 1.0727 %
||T1||/||T2|| : 8.4052
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 | 12 | | 0.687686 |
| 3 2 | 1 1 | 7 | | 0.687686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.034173 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.034173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7296 %
Double Excitation Contribution (+/-): 0.3783 % / 6.8921 %
||T1||/||T2|| : 3.5713
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 | 12 | | -0.671849 |
| 3 2 | 1 1 | 7 | | 0.671849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.218482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.192592
Printed all double excitations greater than 0.053927
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.980653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.980649 26.684814
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.726704540219629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6043 %
Double Excitation Contribution (+/-): 0.3230 % / 1.0727 %
||T1||/||T2|| : 8.4052
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 | 12 | | 0.687686 |
| 3 2 | 1 1 | 7 | | 0.687686 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | -0.034173 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | -0.034173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198599
Printed all double excitations greater than 0.023628
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -109.4829487154
Total MP2 energy: -109.6889105895
Total CC2 energy: -109.6897220721
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5440154 | 14.80341 | 119397.571 | 97.63 |
| ^1A1 | 2 | 0.7226087 | 19.66318 | 158594.272 | 97.50 |
| ^1A1 | 3 | 0.7630409 | 20.76340 | 167468.125 | 98.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5249319 | 14.28412 | 115209.241 | 99.38 |
| ^3A1 | 2 | 0.6101276 | 16.60242 | 133907.527 | 99.80 |
| ^3A1 | 3 | 0.6858435 | 18.66275 | 150525.246 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4874352 | 13.26379 | 106979.661 | 97.63 |
| ^1B1 | 2 | 0.6807593 | 18.52440 | 149409.404 | 96.75 |
| ^1B1 | 3 | 0.8356380 | 22.73887 | 183401.339 | 98.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4214490 | 11.46821 | 92497.370 | 99.63 |
| ^3B1 | 2 | 0.6673433 | 18.15934 | 146464.934 | 98.88 |
| ^3B1 | 3 | 0.7684853 | 20.91155 | 168663.037 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4874352 | 13.26379 | 106979.661 | 97.63 |
| ^1B2 | 2 | 0.6807593 | 18.52440 | 149409.404 | 96.75 |
| ^1B2 | 3 | 0.8356380 | 22.73887 | 183401.339 | 98.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4214490 | 11.46821 | 92497.370 | 99.63 |
| ^3B2 | 2 | 0.6673433 | 18.15934 | 146464.934 | 98.88 |
| ^3B2 | 3 | 0.7684853 | 20.91155 | 168663.037 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 1.0016403 | 27.25602 | 219834.628 | 96.93 |
| ^1A2 | 2 | 1.0037228 | 27.31269 | 220291.684 | 97.28 |
| ^1A2 | 3 | 1.3100031 | 35.64700 | 287512.441 | 97.88 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.9834234 | 26.76031 | 215836.480 | 99.13 |
| ^3A2 | 2 | 1.0032636 | 27.30019 | 220190.903 | 98.96 |
| ^3A2 | 3 | 1.2701468 | 34.56245 | 278765.007 | 99.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.1457067057
2 ^1A1 -108.9671133939
3 ^1A1 -108.9266811437
1 ^3A1 -109.1647901423
2 ^3A1 -109.0795944821
3 ^3A1 -109.0038785810
1 ^1B1 -109.2022868674
2 ^1B1 -109.0089627322
3 ^1B1 -108.8540840781
1 ^3B1 -109.2682730407
2 ^3B1 -109.0223787226
3 ^3B1 -108.9212367226
1 ^1B2 -109.2022868674
2 ^1B2 -109.0089627322
3 ^1B2 -108.8540840781
1 ^3B2 -109.2682730407
2 ^3B2 -109.0223787226
3 ^3B2 -108.9212367226
1 ^1A2 -108.6880817959
2 ^1A2 -108.6859992972
3 ^1A2 -108.3797189873
1 ^3A2 -108.7062987025
2 ^3A2 -108.6864584880
3 ^3A2 -108.4195752328
Total SCF energy: -109.4829487154
Total RSTAR energy: -109.6897220721
Total CCSD energy: -109.7039408445
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5396042 | 14.68338 | 118429.430 | 96.26 |
| ^1A1 | 2 | 0.7204466 | 19.60435 | 158119.745 | 96.71 |
| ^1A1 | 3 | 0.7590354 | 20.65440 | 166589.019 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5219526 | 14.20305 | 114555.347 | 99.07 |
| ^3A1 | 2 | 0.6113816 | 16.63654 | 134182.741 | 99.66 |
| ^3A1 | 3 | 0.6844703 | 18.62538 | 150223.862 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4809519 | 13.08737 | 105556.737 | 95.80 |
| ^1B1 | 2 | 0.6821293 | 18.56168 | 149710.074 | 96.21 |
| ^1B1 | 3 | 0.8331474 | 22.67109 | 182854.722 | 97.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4201016 | 11.43154 | 92201.634 | 99.38 |
| ^3B1 | 2 | 0.6680942 | 18.17977 | 146629.730 | 98.76 |
| ^3B1 | 3 | 0.7661512 | 20.84803 | 168150.741 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4809519 | 13.08737 | 105556.737 | 95.80 |
| ^1B2 | 2 | 0.6821293 | 18.56168 | 149710.074 | 96.21 |
| ^1B2 | 3 | 0.8331474 | 22.67109 | 182854.722 | 97.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4201016 | 11.43154 | 92201.634 | 99.38 |
| ^3B2 | 2 | 0.6680942 | 18.17977 | 146629.730 | 98.76 |
| ^3B2 | 3 | 0.7661512 | 20.84803 | 168150.741 | 99.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.9912708 | 26.97385 | 217558.783 | 91.44 |
| ^1A2 | 2 | 0.9994296 | 27.19586 | 219349.440 | 96.03 |
| ^1A2 | 3 | 1.1617671 | 31.61329 | 254978.399 | 10.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.9797242 | 26.65965 | 215024.614 | 98.86 |
| ^3A2 | 2 | 0.9900044 | 26.93939 | 217280.846 | 96.78 |
| ^3A2 | 3 | 1.1374479 | 30.95153 | 249640.946 | 21.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.1643366505
2 ^1A1 -108.9834942675
3 ^1A1 -108.9449054192
1 ^3A1 -109.1819882742
2 ^3A1 -109.0925592857
3 ^3A1 -109.0194705591
1 ^1B1 -109.2229889567
2 ^1B1 -109.0218115483
3 ^1B1 -108.8707934214
1 ^3B1 -109.2838392846
2 ^3B1 -109.0358466315
3 ^3B1 -108.9377896880
1 ^1B2 -109.2229889567
2 ^1B2 -109.0218115483
3 ^1B2 -108.8707934214
1 ^3B2 -109.2838392846
2 ^3B2 -109.0358466315
3 ^3B2 -108.9377896880
1 ^1A2 -108.7126700830
2 ^1A2 -108.7045112490
3 ^1A2 -108.5421737639
1 ^3A2 -108.7242166086
2 ^3A2 -108.7139364547
3 ^3A2 -108.5664929934
Total SCF energy: -109.4829487154
Total RSTAR energy: -109.7039408445
Total CC3 energy: -109.7073534282
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5405089 | 14.70799 | 118627.984 | 95.78 |
| ^1A1 | 2 | 0.7206837 | 19.61080 | 158171.792 | 96.15 |
| ^1A1 | 3 | 0.7589169 | 20.65118 | 166562.995 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5231496 | 14.23563 | 114818.072 | 98.96 |
| ^3A1 | 2 | 0.6122854 | 16.66113 | 134381.115 | 99.63 |
| ^3A1 | 3 | 0.6864185 | 18.67840 | 150651.445 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4814568 | 13.10111 | 105667.554 | 95.41 |
| ^1B1 | 2 | 0.6832714 | 18.59276 | 149960.737 | 95.33 |
| ^1B1 | 3 | 0.8323496 | 22.64938 | 182679.622 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4211571 | 11.46027 | 92433.308 | 99.33 |
| ^3B1 | 2 | 0.6693486 | 18.21390 | 146905.026 | 98.47 |
| ^3B1 | 3 | 0.7651830 | 20.82169 | 167938.250 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4814568 | 13.10111 | 105667.554 | 95.41 |
| ^1B2 | 2 | 0.6832714 | 18.59276 | 149960.737 | 95.33 |
| ^1B2 | 3 | 0.8323496 | 22.64938 | 182679.622 | 97.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4211571 | 11.46027 | 92433.308 | 99.33 |
| ^3B2 | 2 | 0.6693486 | 18.21390 | 146905.026 | 98.47 |
| ^3B2 | 3 | 0.7651830 | 20.82169 | 167938.250 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.9869882 | 26.85732 | 216618.872 | 84.65 |
| ^1A2 | 2 | 0.9997831 | 27.20548 | 219427.021 | 95.17 |
| ^1A2 | 3 | 1.1004757 | 29.94547 | 241526.502 | 13.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.9806489 | 26.68481 | 215227.551 | 98.60 |
| ^3A2 | 2 | 0.9826235 | 26.73855 | 215660.934 | 92.73 |
| ^3A2 | 3 | 1.0745690 | 29.24051 | 235840.634 | 43.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.1668445567
2 ^1A1 -108.9866697109
3 ^1A1 -108.9484365766
1 ^3A1 -109.1842037920
2 ^3A1 -109.0950680123
3 ^3A1 -109.0209349313
1 ^1B1 -109.2258966221
2 ^1B1 -109.0240820306
3 ^1B1 -108.8750038210
1 ^3B1 -109.2861962832
2 ^3B1 -109.0380048743
3 ^3B1 -108.9421704514
1 ^1B2 -109.2258966221
2 ^1B2 -109.0240820306
3 ^1B2 -108.8750038210
1 ^3B2 -109.2861962832
2 ^3B2 -109.0380048743
3 ^3B2 -108.9421704514
1 ^1A2 -108.7203652163
2 ^1A2 -108.7075703487
3 ^1A2 -108.6068777039
1 ^3A2 -108.7267045402
2 ^3A2 -108.7247299008
3 ^3A2 -108.6327844252
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 613.799 93.572
Date and time (Linux) : Wed Oct 9 14:40:40 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 minutes 14 seconds
Total wall time used in DALTON: 1 minute 34 seconds
Date and time (Linux) : Wed Oct 9 14:40:40 2019
Host name : nazare062.cluster
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