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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 14:39:18 2019
Host name : nazare063.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 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.64297391 Isotope 1
6 : 0.00000000 0.00000000 -0.85702609 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 -0.8570260885
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6429739115
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.319851 0.000000 1.000000 0.000000
IC 4.319851 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 116989.90 MHz ( 3.902363 cm-1)
@ Nuclear repulsion energy : 32.000000000000 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 0.00163476 0.00415515 0.01386008
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.697824 -11.393157 -1.698447 -0.781376 -0.374084
-0.060011
Huckel EWMO eigenvalues for symmetry : 2
-0.799432 -0.223668
Huckel EWMO eigenvalues for symmetry : 3
-0.799432 -0.223668
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:39:18 2019
Host name : nazare063.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 -111.486395668 3.60D+00 -1.11D+02 5 1 1 0
Virial theorem: -V/T = 1.984397
@ MULPOP C -0.15; O 0.15;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.099080921 1.01D+00 -6.13D-01 5 1 1 0
Virial theorem: -V/T = 1.952153
@ MULPOP C -0.07; O 0.07;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.135476916 2.13D-01 -3.64D-02 5 1 1 0
Virial theorem: -V/T = 1.964576
@ MULPOP C -0.27; O 0.27;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.138554576 7.47D-02 -3.08D-03 5 1 1 0
Virial theorem: -V/T = 1.963814
@ MULPOP C -0.24; O 0.24;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.138868769 1.23D-02 -3.14D-04 5 1 1 0
Virial theorem: -V/T = 1.964274
@ MULPOP C -0.27; O 0.27;
-----------------------------------------------------------------------------
@ 6 -112.138880957 1.25D-03 -1.22D-05 5 1 1 0
Virial theorem: -V/T = 1.964208
@ MULPOP C -0.28; O 0.28;
-----------------------------------------------------------------------------
@ 7 -112.138881098 1.36D-04 -1.41D-07 5 1 1 0
Virial theorem: -V/T = 1.964217
@ MULPOP C -0.28; O 0.28;
-----------------------------------------------------------------------------
@ 8 -112.138881099 1.25D-05 -1.38D-09 5 1 1 0
Virial theorem: -V/T = 1.964217
@ MULPOP C -0.28; O 0.28;
-----------------------------------------------------------------------------
@ 9 -112.138881099 1.69D-06 -1.33D-11 5 1 1 0
Virial theorem: -V/T = 1.964217
@ MULPOP C -0.28; O 0.28;
-----------------------------------------------------------------------------
@ 10 -112.138881099 2.86D-07 -2.84D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.138881099106 2.86D-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 -20.65608628 -11.27117848 -1.73266514 -0.81942691 -0.49196228
0.39446952 0.64852468 1.00972439 1.34351768 1.59274442
2.02504523 2.79730082 3.06657271 3.51801693 4.74107739
6.46946160
2 B1 -0.83094376 0.29805798 0.70342685 1.18535223 1.96514022
3.81821149
3 B2 -0.83094376 0.29805798 0.70342685 1.18535223 1.96514022
3.81821149
4 A2 1.34351768 3.06657271
E(LUMO) : 0.29805798 au (symmetry 2)
- E(HOMO) : -0.49196228 au (symmetry 1)
------------------------------------------
gap : 0.79002026 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.138881099106
@ Nuclear repulsion: 32.000000000000
@ Electronic energy: -144.138881099106
@ Final gradient norm: 0.000000286224
Date and time (Linux) : Wed Oct 9 14:39:18 2019
Host name : nazare063.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 -0.0016 0.9996 -0.0876 -0.0429 -0.0019 0.0303 -0.1808
2 C :s -0.0064 0.0129 0.4858 0.3058 0.6095 0.0394 -1.0125
3 C :s 0.0039 -0.0007 -0.2123 -0.2037 0.2917 2.1178 2.4292
4 C :pz -0.0030 0.0125 0.4461 0.3189 -0.6439 0.1409 0.9502
5 C :pz 0.0018 -0.0044 -0.1862 -0.1612 0.1125 1.6982 -1.0268
6 C :dxx 0.0005 -0.0017 0.0027 0.0061 0.0020 -0.0419 -0.1501
7 C :dyy 0.0005 -0.0017 0.0027 0.0061 0.0020 -0.0419 -0.1501
8 C :dzz -0.0001 0.0018 0.0476 0.0277 -0.0298 -0.0071 -0.1889
9 O :s 1.0020 -0.0060 -0.0385 -0.0098 0.0100 0.0743 0.0663
10 O :s 0.0125 0.0060 0.8037 -0.4120 -0.1781 -0.1437 0.1939
11 O :s -0.0055 -0.0113 -0.3330 -0.2497 0.0160 -2.3538 -0.7229
12 O :pz -0.0066 -0.0100 -0.3905 -0.8959 0.1577 -0.0833 -0.2221
13 O :pz 0.0033 0.0074 0.2106 0.1707 -0.0697 0.2716 0.7606
14 O :dxx -0.0015 -0.0015 -0.0114 -0.0128 0.0100 0.0364 0.0158
15 O :dyy -0.0015 -0.0015 -0.0114 -0.0128 0.0100 0.0364 0.0158
16 O :dzz 0.0002 0.0021 0.0295 0.0216 -0.0157 0.0012 -0.0491
Orbital 8 9 10 11 12 13 14
1 C :s -0.7900 -0.0000 -0.1647 -0.6135 0.0371 0.0000 0.5046
2 C :s -3.0168 -0.0000 -0.6550 -2.4453 -1.7643 -0.0000 0.7453
3 C :s 1.7357 0.0000 1.7857 -0.5325 0.0427 -0.0000 0.0400
4 C :pz -0.0893 -0.0000 -0.2790 -0.6380 0.7564 0.0000 -0.9929
5 C :pz -0.0678 -0.0000 1.2133 -0.7565 0.0929 -0.0000 0.5564
6 C :dxx -0.0582 -0.4784 -0.3582 -0.1087 0.8199 0.2291 0.3847
7 C :dyy -0.0582 0.4784 -0.3582 -0.1087 0.8199 -0.2291 0.3847
8 C :dzz -0.1508 0.0000 0.5914 0.1492 1.0993 0.0000 -0.5400
9 O :s 0.0317 -0.0000 0.0444 -0.7740 -0.1589 -0.0000 1.0389
10 O :s 0.2376 -0.0000 0.6378 -2.8087 -0.5264 -0.0000 3.8228
11 O :s 1.0445 0.0000 -2.3460 6.3936 -1.3772 0.0000 -4.3317
12 O :pz 0.7249 -0.0000 -0.0727 -0.6843 -0.1694 0.0000 -0.8198
13 O :pz -2.1317 -0.0000 -0.3563 -0.6714 0.8066 -0.0000 1.6721
14 O :dxx 0.0336 -0.0562 0.0534 -0.0460 -0.0794 -0.5275 0.2747
15 O :dyy 0.0336 0.0562 0.0534 -0.0460 -0.0794 0.5275 0.2747
16 O :dzz -0.0333 -0.0000 0.0252 -0.3055 0.2361 -0.0000 -0.4281
Orbital 15
1 C :s 1.9127
2 C :s 6.4851
3 C :s -2.4753
4 C :pz 3.3814
5 C :pz -1.0776
6 C :dxx -0.2415
7 C :dyy -0.2415
8 C :dzz 0.4195
9 O :s -0.6504
10 O :s -2.7760
11 O :s -2.0701
12 O :pz 1.8852
13 O :pz 0.5303
14 O :dxx 0.4067
15 O :dyy 0.4067
16 O :dzz -0.4785
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :px 0.5461 -0.3408 1.5549 -0.2467 0.3516 1.4865
2 C :px -0.1894 -1.0395 -1.2873 1.1434 0.0840 -0.3780
3 C :dxz 0.0631 -0.0155 -0.0239 0.5495 1.1773 0.9435
4 O :px 0.8165 0.4815 -0.0547 1.0701 -1.1334 -0.5836
5 O :px -0.1318 0.5024 -0.4873 -2.1798 0.2384 -0.6255
6 O :dxz -0.0519 -0.0108 -0.0809 0.0554 -0.1115 1.3236
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :py 0.5461 -0.3408 1.5549 -0.2467 0.3516 1.4865
2 C :py -0.1894 -1.0395 -1.2873 1.1434 0.0840 -0.3780
3 C :dyz 0.0631 -0.0155 -0.0239 0.5495 1.1773 0.9435
4 O :py 0.8165 0.4815 -0.0547 1.0701 -1.1334 -0.5836
5 O :py -0.1318 0.5024 -0.4873 -2.1798 0.2384 -0.6255
6 O :dyz -0.0519 -0.0108 -0.0809 0.0554 -0.1115 1.3236
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 C :dxy -0.9568 -0.4582
2 O :dxy -0.1124 1.0549
Total CPU time used in SIRIUS : 0.07 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 14:39:18 2019
Host name : nazare063.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 -20.6561
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2712
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 : -112.3761938533458107
Iter. 1: Coupled cluster CC2 energy : -112.3761623997496599
Iter. 2: Coupled cluster CC2 energy : -112.3773622953421949
Iter. 3: Coupled cluster CC2 energy : -112.3775093425669382
Iter. 4: Coupled cluster CC2 energy : -112.3774884846045978
Iter. 5: Coupled cluster CC2 energy : -112.3774885292881294
Iter. 6: Coupled cluster CC2 energy : -112.3774888625420658
Iter. 7: Coupled cluster CC2 energy : -112.3774888321286198
Iter. 8: Coupled cluster CC2 energy : -112.3774888292737586
CC2 energy converged to within 0.10D-07 is -112.377488829274
Final 2-norm of the CC vector function: 5.95383801D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.1388810991
Total MP2 energy: -112.3761938533
Total CC2 energy: -112.3774888293
+--------------------------------------------+
! 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. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5747521685 15.6398020831
2 0.7221271296 19.6500787731
3 0.7883236082 21.4513765847
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.802736660754974
@@ 1 2 -111.655361699632053
@@ 1 3 -111.589165221067802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1972 %
Double Excitation Contribution : 2.8028 %
||T1||/||T2|| : 5.8888
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 | | 0.980193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.089901 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.037229 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.039590 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.058600 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.039590 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.058600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197177
Printed all double excitations greater than 0.033483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9179 %
Double Excitation Contribution : 2.0821 %
||T1||/||T2|| : 6.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.682822 |
| 3 3 | 1 1 | 39 | | 0.682822 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.040966 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.040966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3698 %
Double Excitation Contribution : 2.6302 %
||T1||/||T2|| : 6.0844
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 | | 0.647698 |
| 1 1 | 2 3 | 24 | | 0.556963 |
| 2 2 | 1 1 | 34 | | -0.326809 |
| 3 3 | 1 1 | 39 | | -0.326809 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 12 12 | 78 | 0.036177 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.045244 |
| 2 1 2 1 | 3 1 1 2 | 36 12 | 642 | 0.034703 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.045244 |
| 3 1 3 1 | 3 1 1 2 | 41 12 | 832 | 0.034703 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.033961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.032436
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5469952876 14.8844989315
2 0.6485961699 17.6491995760
3 0.6793871679 18.4870652528
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.830493541689862
@@ 1 2 -111.728892659383902
@@ 1 3 -111.698101661384158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2698 %
Double Excitation Contribution (+/-): 0.1849 % / 0.5453 %
||T1||/||T2|| : 11.6599
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 | | 0.989776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.033147 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.018506 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.018325 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (+) 618 | 0.020609 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.028585 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.018325 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (+) 803 | 0.020609 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.028585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4368 %
Double Excitation Contribution (+/-): 0.2145 % / 0.3487 %
||T1||/||T2|| : 13.2879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.650277 |
| 3 3 | 1 1 | 39 | | 0.650277 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.025306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9200
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7353 %
Double Excitation Contribution (+/-): 0.0766 % / 0.1881 %
||T1||/||T2|| : 19.4109
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 | | -0.969441 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 2 1 1 | 5 2 | (-) 12 | 0.002342 |
| 1 1 1 1 | 3 2 2 1 | 14 2 | (-) 93 | -0.003003 |
| 1 1 1 1 | 3 2 3 2 | 25 13 | (+) 313 | -0.003534 |
| 1 1 1 1 | 2 3 3 2 | 24 14 | (-) 290 | -0.003707 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.007321 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | 0.003432 |
| 1 1 1 1 | 5 1 3 3 | 27 23 | (-) 374 | -0.004516 |
| 1 1 1 1 | 3 2 3 3 | 25 24 | (-) 324 | 0.009574 |
| 1 1 1 1 | 5 2 3 3 | 27 24 | (-) 375 | -0.006110 |
| 1 1 1 1 | 7 2 3 3 | 29 24 | (-) 430 | 0.009550 |
| 1 1 1 1 | 7 3 3 3 | 29 25 | (-) 431 | 0.002076 |
| 2 1 2 1 | 1 2 1 1 | 34 2 | (+) 563 | 0.003115 |
| 2 1 2 1 | 1 2 1 1 | 34 2 | (-) 563 | 0.003944 |
| 2 1 2 1 | 3 2 1 1 | 36 2 | (+) 632 | 0.002797 |
| 2 1 2 1 | 3 2 1 1 | 36 2 | (-) 632 | 0.003863 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | (+) 573 | 0.002512 |
| 2 1 2 1 | 1 2 1 2 | 34 13 | (+) 574 | 0.002309 |
| 2 1 2 1 | 3 2 1 2 | 36 13 | (-) 643 | 0.002187 |
| 2 1 2 1 | 1 3 1 2 | 34 14 | (-) 575 | 0.002618 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.007057 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.002318 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.002392 |
| 2 1 2 1 | 1 2 1 3 | 34 24 | (+) 585 | -0.004315 |
| 2 1 2 1 | 1 2 1 3 | 34 24 | (-) 585 | 0.006771 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (+) 619 | -0.009476 |
| 2 1 2 1 | 2 2 1 3 | 35 24 | (-) 619 | -0.009300 |
| 2 1 2 1 | 4 2 1 3 | 37 24 | (+) 690 | -0.002278 |
| 2 1 2 1 | 1 3 1 3 | 34 25 | (+) 586 | -0.002909 |
| 2 1 2 1 | 1 3 1 3 | 34 25 | (-) 586 | -0.004969 |
| 2 1 2 1 | 2 3 1 3 | 35 25 | (+) 620 | 0.003517 |
| 2 1 2 1 | 2 3 1 3 | 35 25 | (-) 620 | 0.002788 |
| 2 1 2 1 | 3 3 1 3 | 36 25 | (+) 655 | -0.002426 |
| 2 1 2 1 | 3 3 1 3 | 36 25 | (-) 655 | -0.002243 |
| 2 1 2 1 | 1 4 1 3 | 34 26 | (+) 587 | -0.002059 |
| 2 1 2 1 | 2 4 1 3 | 35 26 | (+) 621 | -0.003263 |
| 2 1 2 1 | 2 7 1 3 | 35 29 | (+) 624 | 0.004035 |
| 2 1 2 1 | 2 7 1 3 | 35 29 | (-) 624 | 0.005360 |
| 3 1 3 1 | 1 2 1 1 | 39 2 | (+) 743 | 0.003115 |
| 3 1 3 1 | 1 2 1 1 | 39 2 | (-) 743 | 0.003944 |
| 3 1 3 1 | 3 2 1 1 | 41 2 | (+) 822 | 0.002797 |
| 3 1 3 1 | 3 2 1 1 | 41 2 | (-) 822 | 0.003863 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | (+) 753 | 0.002512 |
| 3 1 3 1 | 1 2 1 2 | 39 13 | (+) 754 | 0.002309 |
| 3 1 3 1 | 3 2 1 2 | 41 13 | (-) 833 | 0.002187 |
| 3 1 3 1 | 1 3 1 2 | 39 14 | (-) 755 | 0.002618 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.007057 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.002318 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.002392 |
| 3 1 3 1 | 1 2 1 3 | 39 24 | (+) 765 | -0.004315 |
| 3 1 3 1 | 1 2 1 3 | 39 24 | (-) 765 | 0.006771 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (+) 804 | -0.009476 |
| 3 1 3 1 | 2 2 1 3 | 40 24 | (-) 804 | -0.009300 |
| 3 1 3 1 | 4 2 1 3 | 42 24 | (+) 885 | -0.002278 |
| 3 1 3 1 | 1 3 1 3 | 39 25 | (+) 766 | -0.002909 |
| 3 1 3 1 | 1 3 1 3 | 39 25 | (-) 766 | -0.004969 |
| 3 1 3 1 | 2 3 1 3 | 40 25 | (+) 805 | 0.003517 |
| 3 1 3 1 | 2 3 1 3 | 40 25 | (-) 805 | 0.002788 |
| 3 1 3 1 | 3 3 1 3 | 41 25 | (+) 845 | -0.002426 |
| 3 1 3 1 | 3 3 1 3 | 41 25 | (-) 845 | -0.002243 |
| 3 1 3 1 | 1 4 1 3 | 39 26 | (+) 767 | 0.002059 |
| 3 1 3 1 | 2 4 1 3 | 40 26 | (+) 806 | 0.003263 |
| 3 1 3 1 | 2 7 1 3 | 40 29 | (+) 809 | 0.004035 |
| 3 1 3 1 | 2 7 1 3 | 40 29 | (-) 809 | 0.005360 |
| 2 2 2 2 | 3 1 1 1 | 36 34 | (-) 664 | 0.003647 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.006223 |
| 3 2 3 2 | 3 1 1 1 | 41 34 | (-) 854 | 0.003126 |
| 3 2 3 2 | 1 3 1 1 | 39 36 | (-) 777 | -0.003126 |
| 3 3 3 3 | 3 1 1 1 | 41 39 | (-) 859 | 0.003647 |
| 2 2 1 1 | 2 1 3 2 | 12 6 | (+) 1018 | 0.003040 |
| 2 2 1 1 | 2 2 3 2 | 12 7 | (-) 1019 | 0.003022 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.008751 |
| 2 2 1 1 | 3 1 3 3 | 13 11 | (-) 1035 | 0.005228 |
| 2 2 1 1 | 4 2 3 3 | 14 12 | (-) 1049 | 0.002390 |
| 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | -0.009121 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.007083 |
| 1 2 2 1 | 4 2 1 3 | 19 12 | (-) 1129 | 0.004621 |
| 1 2 2 1 | 2 3 1 3 | 17 13 | (-) 1095 | -0.004190 |
| 1 2 2 1 | 4 3 1 3 | 19 13 | (-) 1130 | -0.002082 |
| 1 2 2 1 | 2 4 1 3 | 17 14 | (-) 1096 | -0.003126 |
| 4 2 3 1 | 1 1 1 3 | 27 11 | (+) 1308 | 0.002059 |
| 4 2 3 1 | 1 2 1 3 | 27 12 | (+) 1309 | 0.003263 |
| 4 2 3 1 | 1 2 1 3 | 27 12 | (-) 1309 | 0.004621 |
| 4 2 3 1 | 1 3 1 3 | 27 13 | (-) 1310 | -0.002082 |
| 1 1 2 2 | 4 2 1 1 | 19 17 | (-) 1134 | 0.002661 |
| 1 1 2 2 | 5 2 1 1 | 20 17 | (-) 1153 | 0.002202 |
| 4 1 3 2 | 1 2 1 1 | 27 17 | (-) 1314 | 0.002661 |
| 3 3 1 1 | 2 1 3 2 | 12 6 | (+) 1424 | 0.003040 |
| 3 3 1 1 | 2 2 3 2 | 12 7 | (-) 1425 | 0.003022 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.008751 |
| 3 3 1 1 | 3 1 3 3 | 13 11 | (-) 1441 | 0.005228 |
| 3 3 1 1 | 4 2 3 3 | 14 12 | (-) 1455 | 0.002390 |
| 4 3 2 1 | 1 1 1 3 | 16 11 | (+) 1483 | 0.002059 |
| 4 3 2 1 | 1 2 1 3 | 16 12 | (+) 1484 | 0.003263 |
| 4 3 2 1 | 1 2 1 3 | 16 12 | (-) 1484 | 0.004621 |
| 4 3 2 1 | 1 3 1 3 | 16 13 | (-) 1485 | -0.002082 |
| 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | -0.009121 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.007083 |
| 1 3 3 1 | 4 2 1 3 | 21 12 | (-) 1574 | -0.004621 |
| 1 3 3 1 | 2 3 1 3 | 19 13 | (-) 1536 | -0.004190 |
| 1 3 3 1 | 4 3 1 3 | 21 13 | (-) 1575 | 0.002082 |
| 1 3 3 1 | 2 4 1 3 | 19 14 | (-) 1537 | -0.003126 |
| 1 4 3 2 | 2 1 1 1 | 19 16 | (-) 1539 | -0.002661 |
| 1 1 3 3 | 4 2 1 1 | 21 19 | (-) 1581 | -0.002661 |
| 1 1 3 3 | 5 2 1 1 | 22 19 | (-) 1602 | 0.002202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199735
Printed all double excitations greater than 0.002058
*******************************************************************************
--------------------------
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 0.4651821711 12.6582507850
2 0.6892117702 18.7544062815
3 0.7738258533 21.0568726053
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.912306658190786
@@ 2 2 -111.688277059054073
@@ 2 3 -111.603662975989806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3522 %
Double Excitation Contribution : 2.6478 %
||T1||/||T2|| : 6.0637
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 | | 0.972931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.038507 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.069693 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.036397 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.033327 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.050445 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.041460 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.035319 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.039911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1553 %
Double Excitation Contribution : 3.8447 %
||T1||/||T2|| : 5.0010
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 | | 0.955450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.042511 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.044575 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.079243 |
| 2 1 1 1 | 4 10 1 1 | 4 10 | 256 | 0.041612 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.095730 |
| 4 1 3 1 | 1 9 1 1 | 27 9 | 251 | 0.042390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1596 %
Double Excitation Contribution : 1.8404 %
||T1||/||T2|| : 7.3032
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 | | 0.978721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.075959 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.029498 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.031381 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.033108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198151
Printed all double excitations greater than 0.027132
*******************************************************************************
--------------------------
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 0.3668303686 9.9819620989
2 0.6470543816 17.6072453835
3 0.7283933084 19.8205901708
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.010658460707702
@@ 2 2 -111.730434447635645
@@ 2 3 -111.649095520873715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5499 %
Double Excitation Contribution (+/-): 0.1026 % / 0.3475 %
||T1||/||T2|| : 14.8718
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 | | 0.968821 |
| 2 1 | 2 3 | 12 | | -0.208057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022026 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.016003 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.016582 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.017607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199549
Printed all double excitations greater than 0.013418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8432 %
Double Excitation Contribution (+/-): 0.3523 % / 0.8044 %
||T1||/||T2|| : 9.2438
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 | | 0.958331 |
| 2 1 | 2 2 | 7 | | -0.226337 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.024401 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.030510 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.038078 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.032265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5982 %
Double Excitation Contribution (+/-): 0.1027 % / 0.2991 %
||T1||/||T2|| : 15.7449
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 | | 0.211693 |
| 2 1 | 2 3 | 12 | | 0.964996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.012838 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.013361 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.016033 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.020658 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.013724 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.014578 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.013739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012677
*******************************************************************************
--------------------------
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 0.4651821711 12.6582507850
2 0.6892117702 18.7544062815
3 0.7738258533 21.0568726053
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.912306658190786
@@ 3 2 -111.688277059054073
@@ 3 3 -111.603662975989820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3522 %
Double Excitation Contribution : 2.6478 %
||T1||/||T2|| : 6.0637
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 | | 0.972931 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.038507 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.069693 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.036397 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.033327 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.035319 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.039911 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.050445 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.041460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1553 %
Double Excitation Contribution : 3.8447 %
||T1||/||T2|| : 5.0010
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 | | 0.955450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.042511 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.044575 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.095730 |
| 3 1 1 1 | 4 10 1 1 | 4 10 | 256 | 0.042390 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.079243 |
| 1 1 3 1 | 10 9 1 1 | 27 9 | 251 | 0.041612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1596 %
Double Excitation Contribution : 1.8404 %
||T1||/||T2|| : 7.3032
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 | | 0.978721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.075959 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.029498 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.031381 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.033108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198151
Printed all double excitations greater than 0.027132
*******************************************************************************
--------------------------
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 0.3668303686 9.9819620989
2 0.6470543816 17.6072453835
3 0.7283933084 19.8205901708
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.010658460707702
@@ 3 2 -111.730434447635645
@@ 3 3 -111.649095520873715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5499 %
Double Excitation Contribution (+/-): 0.1026 % / 0.3475 %
||T1||/||T2|| : 14.8718
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 | | 0.968821 |
| 3 1 | 2 3 | 12 | | -0.208057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022026 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.016582 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.017607 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.016003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199549
Printed all double excitations greater than 0.013418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8432 %
Double Excitation Contribution (+/-): 0.3523 % / 0.8044 %
||T1||/||T2|| : 9.2438
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 | | 0.958331 |
| 3 1 | 2 2 | 7 | | -0.226337 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.024401 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.032265 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.038078 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.030510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5982 %
Double Excitation Contribution (+/-): 0.1027 % / 0.2991 %
||T1||/||T2|| : 15.7449
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 | | 0.211693 |
| 3 1 | 2 3 | 12 | | 0.964996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.013361 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.012838 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.016033 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.020658 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.013724 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.014578 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.013739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199598
Printed all double excitations greater than 0.012677
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7152604676 19.4632273945
2 0.7221277774 19.6500964005
3 1.0610483185 28.8725934594
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.662228361656886
@@ 4 2 -111.655361051837943
@@ 4 3 -111.316440510796241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8360 %
Double Excitation Contribution : 2.1640 %
||T1||/||T2|| : 6.7239
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 | | -0.678899 |
| 3 2 | 1 1 | 7 | | 0.678906 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.036341 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.036341 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.036340 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.036339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4074 %
Double Excitation Contribution : 2.5926 %
||T1||/||T2|| : 6.1295
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 | | 0.681066 |
| 3 2 | 1 1 | 7 | | 0.681011 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.043456 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.042944 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.038768 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.038771 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.042947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0338 %
Double Excitation Contribution : 2.9662 %
||T1||/||T2|| : 5.7195
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 | | 0.684336 |
| 3 2 | 2 1 | 8 | | 0.684262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | 0.038644 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | 0.041813 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | 0.038647 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | 0.041818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034445
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6846290967 18.6297053922
2 0.7135781760 19.4174499117
3 1.0399637115 28.2988521187
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.692859732550986
@@ 4 2 -111.663910653246845
@@ 4 3 -111.337525117749337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3720 %
Double Excitation Contribution (+/-): 0.1656 % / 0.4625 %
||T1||/||T2|| : 12.5787
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 | | 0.677006 |
| 3 2 | 1 1 | 7 | | 0.677002 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.016696 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.016694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1965 %
Double Excitation Contribution (+/-): 0.1945 % / 0.6090 %
||T1||/||T2|| : 11.1110
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 | | 0.683320 |
| 3 2 | 1 1 | 7 | | -0.683318 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.021301 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.020369 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.020369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1727 %
Double Excitation Contribution (+/-): 0.1785 % / 0.6488 %
||T1||/||T2|| : 10.9485
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 | | 0.684483 |
| 3 2 | 2 1 | 8 | | 0.684464 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | -0.019537 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | -0.019537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018192
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 : -112.3774888292737586
Iter. 1: Coupled cluster CCSD energy : -112.3858506880000334
Iter. 2: Coupled cluster CCSD energy : -112.3902064226117687
Iter. 3: Coupled cluster CCSD energy : -112.3901527050690277
Iter. 4: Coupled cluster CCSD energy : -112.3901781425309423
Iter. 5: Coupled cluster CCSD energy : -112.3901813032573926
Iter. 6: Coupled cluster CCSD energy : -112.3901806116510471
Iter. 7: Coupled cluster CCSD energy : -112.3901808113351564
Iter. 8: Coupled cluster CCSD energy : -112.3901808109329608
CCSD energy converged to within 0.10D-07 is -112.390180810933
Final 2-norm of the CC vector function: 1.04113000D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.1388810991
Total RSTAR energy: -112.3774888293
Total CCSD energy: -112.3901808109
+--------------------------------------------+
! 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 0.5699006060 15.5077843522
2 0.7127439438 19.3947492990
3 0.7851285812 21.3644354768
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.820280204903511
@@ 1 2 -111.677436867097811
@@ 1 3 -111.605052229748566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3881 %
Double Excitation Contribution : 4.6119 %
||T1||/||T2|| : 4.5478
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 | | 0.971020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.115676 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.049193 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.049898 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.072802 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.049898 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.072802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195334
Printed all double excitations greater than 0.042951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7418 %
Double Excitation Contribution : 4.2582 %
||T1||/||T2|| : 4.7417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.673662 |
| 3 3 | 1 1 | 39 | | 0.673662 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.048259 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.048259 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.067817 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.049050 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.067817 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.049050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195695
Printed all double excitations greater than 0.041271
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0002 %
Double Excitation Contribution : 3.9998 %
||T1||/||T2|| : 4.8991
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 | | 0.595876 |
| 1 1 | 2 3 | 24 | | 0.607010 |
| 2 2 | 1 1 | 34 | | -0.316559 |
| 3 3 | 1 1 | 39 | | -0.316559 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.049126 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.040208 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.040208 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.062797 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.062797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195959
Printed all double excitations greater than 0.039999
--------------------------
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 0.5438627393 14.7992579565
2 0.6434511189 17.5091956163
3 0.6803115424 18.5122187622
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.846318071636745
@@ 1 2 -111.746729692048092
@@ 1 3 -111.709869268550747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8814 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9419 %
||T1||/||T2|| : 9.4018
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 | | 0.988567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.044359 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.022072 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.024567 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.036599 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.024567 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.036599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2688 %
Double Excitation Contribution (+/-): 0.2314 % / 0.4998 %
||T1||/||T2|| : 11.6518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.650932 |
| 3 3 | 1 1 | 39 | | 0.650932 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.026380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.199267
Printed all double excitations greater than 0.017102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5164 %
Double Excitation Contribution (+/-): 0.0930 % / 0.3906 %
||T1||/||T2|| : 14.3456
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 | | -0.972285 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.015128 |
| 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | -0.018329 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.013942 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.015128 |
| 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | -0.018329 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.013942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199516
Printed all double excitations greater than 0.013908
*******************************************************************************
--------------------------
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 0.4597444528 12.5102829445
2 0.6900865585 18.7782104821
3 0.7682685239 20.9056499802
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.930436358096046
@@ 2 2 -111.700094252410835
@@ 2 3 -111.621912287035670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3908 %
Double Excitation Contribution : 4.6092 %
||T1||/||T2|| : 4.5493
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 | | 0.964060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.045914 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.096696 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.046757 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.044601 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.077891 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.053029 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.045058 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.048706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1777 %
Double Excitation Contribution : 4.8223 %
||T1||/||T2|| : 4.4426
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 | | 0.948408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.046841 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.078413 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.106810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8828 %
Double Excitation Contribution : 4.1172 %
||T1||/||T2|| : 4.8258
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 | | 0.967187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.132125 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.045279 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.050641 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.047162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195840
Printed all double excitations greater than 0.040582
*******************************************************************************
--------------------------
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 0.3668702161 9.9830464049
2 0.6477130548 17.6251687907
3 0.7242520702 19.7079013458
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.023310594854649
@@ 2 2 -111.742467756178698
@@ 2 3 -111.665928740779179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3045 %
Double Excitation Contribution (+/-): 0.1006 % / 0.5948 %
||T1||/||T2|| : 11.9492
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 | | 0.968285 |
| 2 1 | 2 3 | 12 | | -0.204766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031476 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.017624 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.018387 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.024139 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.023273 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.017460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7233 %
Double Excitation Contribution (+/-): 0.2960 % / 0.9807 %
||T1||/||T2|| : 8.7936
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 | | 0.954364 |
| 2 1 | 2 2 | 7 | | -0.237453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.025363 |
| 2 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | -0.023365 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.027399 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.040135 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.030498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1516 %
Double Excitation Contribution (+/-): 0.1372 % / 0.7112 %
||T1||/||T2|| : 10.8104
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 | | 0.206259 |
| 2 1 | 2 3 | 12 | | 0.964854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.018745 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020118 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.019270 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.037133 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.022380 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025336 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.020085 |
| 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.019959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018422
*******************************************************************************
--------------------------
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 0.4597444528 12.5102829445
2 0.6900865585 18.7782104821
3 0.7682685239 20.9056499802
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.930436358096046
@@ 3 2 -111.700094252410835
@@ 3 3 -111.621912287035684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3908 %
Double Excitation Contribution : 4.6092 %
||T1||/||T2|| : 4.5493
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 | | 0.964060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.045914 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.096696 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.046757 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.044601 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.045058 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.048706 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.077891 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.053029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1777 %
Double Excitation Contribution : 4.8223 %
||T1||/||T2|| : 4.4426
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 | | 0.948408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 2 1 | 8 9 | 232 | 0.046841 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.106810 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.078413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8828 %
Double Excitation Contribution : 4.1172 %
||T1||/||T2|| : 4.8258
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 | | 0.967187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.132125 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.045279 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.050641 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.047162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195840
Printed all double excitations greater than 0.040582
*******************************************************************************
--------------------------
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 0.3668702161 9.9830464049
2 0.6477130548 17.6251687907
3 0.7242520702 19.7079013458
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.023310594854649
@@ 3 2 -111.742467756178712
@@ 3 3 -111.665928740779194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3045 %
Double Excitation Contribution (+/-): 0.1006 % / 0.5948 %
||T1||/||T2|| : 11.9492
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 | | 0.968285 |
| 3 1 | 2 3 | 12 | | -0.204766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.031476 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.017624 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.024139 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.023273 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.018387 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.017460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7233 %
Double Excitation Contribution (+/-): 0.2960 % / 0.9807 %
||T1||/||T2|| : 8.7936
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 | | 0.954364 |
| 3 1 | 2 2 | 7 | | -0.237453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.025363 |
| 3 1 1 1 | 3 9 2 1 | 8 9 | (-) 232 | -0.023365 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.030498 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.040135 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.027399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1516 %
Double Excitation Contribution (+/-): 0.1372 % / 0.7112 %
||T1||/||T2|| : 10.8104
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 | | 0.206259 |
| 3 1 | 2 3 | 12 | | 0.964854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020118 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.018745 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.019270 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.037133 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.022380 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025336 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.020085 |
| 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.019959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018422
*******************************************************************************
--------------------------
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 0.7120201246 19.3750531755
2 0.7127433536 19.3947332390
3 1.0448837086 28.4327320503
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.678160686342181
@@ 4 2 -111.677437457292640
@@ 4 3 -111.345297102302965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9903 %
Double Excitation Contribution : 3.0097 %
||T1||/||T2|| : 5.6768
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 | | -0.675197 |
| 3 2 | 1 1 | 7 | | 0.675197 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.041211 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.041211 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.041210 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.041210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3128 %
Double Excitation Contribution : 5.6872 %
||T1||/||T2|| : 4.0723
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 | | 0.668616 |
| 3 2 | 1 1 | 7 | | 0.668616 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.134624 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.048682 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.048682 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.051622 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.051622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.194230
Printed all double excitations greater than 0.047696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5627 %
Double Excitation Contribution : 61.4373 %
||T1||/||T2|| : 0.7923
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 | | 0.157610 |
| 2 3 | 2 1 | 13 | | 0.392055 |
| 3 2 | 1 1 | 7 | | 0.157601 |
| 3 2 | 2 1 | 8 | | 0.392010 |
| 4 1 | 1 3 | 5 | | 0.166904 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.665779 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.229818 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.229810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.124198
Printed all double excitations greater than 0.156764
*******************************************************************************
--------------------------
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 0.6810632017 18.5326724534
2 0.7031581316 19.1339060794
3 1.0265063887 27.9326597372
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.709117609209954
@@ 4 2 -111.687022679330781
@@ 4 3 -111.363674422220825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1938 %
Double Excitation Contribution (+/-): 0.1537 % / 0.6525 %
||T1||/||T2|| : 11.0925
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 | | 0.675634 |
| 3 2 | 1 1 | 7 | | 0.675633 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.019742 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.019742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3265 %
Double Excitation Contribution (+/-): 0.1822 % / 1.4912 %
||T1||/||T2|| : 7.6652
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 | | 0.678961 |
| 3 2 | 1 1 | 7 | | -0.678963 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.072225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198319
Printed all double excitations greater than 0.025873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2422 %
Double Excitation Contribution (+/-): 0.1692 % / 1.5886 %
||T1||/||T2|| : 7.4759
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 | | 0.681213 |
| 3 2 | 2 1 | 8 | | 0.681245 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.044595 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.044942 |
| 4 1 1 1 | 1 10 1 3 | 1 32 | (-) 1281 | 0.031860 |
| 3 1 2 1 | 4 7 1 2 | 10 18 | (-) 1066 | 0.031864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198234
Printed all double excitations greater than 0.026517
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 : -112.3901808109329608
Iter. 1: Coupled cluster CC3 energy : -112.3951449931717974
Iter. 2: Coupled cluster CC3 energy : -112.3952317808507786
Iter. 3: Coupled cluster CC3 energy : -112.3953651768156732
Iter. 4: Coupled cluster CC3 energy : -112.3953777689341393
Iter. 5: Coupled cluster CC3 energy : -112.3953761762463870
Iter. 6: Coupled cluster CC3 energy : -112.3953762788540018
Iter. 7: Coupled cluster CC3 energy : -112.3953762673598646
Iter. 8: Coupled cluster CC3 energy : -112.3953762679664123
CC3 energy converged to within 0.10D-07 is -112.395376267966
Final 2-norm of the CC vector function: 3.30893113D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.1388810991
Total RSTAR energy: -112.3901808109
Total CC3 energy: -112.3953762680
+--------------------------------------------+
! 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= 0.785129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5686416241 15.4735257109
2 0.7102273261 19.3262686479
3 0.7847461679 21.3540294831
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.826734643877160
@@ 1 2 -111.685148941829567
@@ 1 3 -111.610630100025560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7136 %
Double Excitation Contribution : 5.2864 %
||T1||/||T2|| : 4.2328
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 | | 0.967640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.122617 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.050219 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.055172 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.078170 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.055172 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.078170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6586 %
Double Excitation Contribution : 5.3414 %
||T1||/||T2|| : 4.2097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.669813 |
| 3 3 | 1 1 | 39 | | 0.669813 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.053027 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.053027 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.085508 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.056966 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.085508 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.056966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194585
Printed all double excitations greater than 0.046223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2588 %
Double Excitation Contribution : 4.7412 %
||T1||/||T2|| : 4.4824
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 | | 0.563389 |
| 1 1 | 2 3 | 24 | | 0.627392 |
| 2 2 | 1 1 | 34 | | -0.320059 |
| 3 3 | 1 1 | 39 | | -0.320059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.052311 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.045617 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.045617 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.071784 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.071784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043549
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= 0.784746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568642 15.473533
2 0.710228 19.326275
3 0.784746 21.354025
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 -111.610630257008737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7136 %
Double Excitation Contribution : 5.2864 %
||T1||/||T2|| : 4.2328
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 | | 0.967640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.122617 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.050219 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.055172 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.078170 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.055172 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.078170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6586 %
Double Excitation Contribution : 5.3414 %
||T1||/||T2|| : 4.2097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.669813 |
| 3 3 | 1 1 | 39 | | 0.669813 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.053027 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.053027 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.085508 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.056966 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.085508 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.056966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194585
Printed all double excitations greater than 0.046223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2588 %
Double Excitation Contribution : 4.7412 %
||T1||/||T2|| : 4.4824
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 | | 0.563389 |
| 1 1 | 2 3 | 24 | | 0.627392 |
| 2 2 | 1 1 | 34 | | -0.320059 |
| 3 3 | 1 1 | 39 | | -0.320059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.052311 |
| 2 1 2 1 | 1 1 1 2 | 34 12 | 573 | 0.045617 |
| 3 1 3 1 | 1 1 1 2 | 39 12 | 753 | 0.045617 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.071784 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.071784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.195201
Printed all double excitations greater than 0.043549
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= 0.710228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568715 15.475510
2 0.710334 19.329175
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= 0.710334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568714 15.475508
2 0.710334 19.329174
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.685042189470138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7290 %
Double Excitation Contribution : 5.2710 %
||T1||/||T2|| : 4.2393
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 | | 0.967720 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.122427 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.050212 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.055072 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.078056 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.055072 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.078056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194658
Printed all double excitations greater than 0.045917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6915 %
Double Excitation Contribution : 5.3085 %
||T1||/||T2|| : 4.2235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | -0.669932 |
| 3 3 | 1 1 | 39 | | 0.669932 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.052893 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.052893 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.084962 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.056765 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.084962 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.056765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.194619
Printed all double excitations greater than 0.046080
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568843 15.479018
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568843 15.479016
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.826532893777582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7566 %
Double Excitation Contribution : 5.2434 %
||T1||/||T2|| : 4.2511
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 | | 0.967861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.122101 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.050188 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | -0.054890 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | 0.077855 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | -0.054890 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | 0.077855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.194686
Printed all double excitations greater than 0.045797
--------------------------
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= 0.680312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5427712081 14.7695558817
2 0.6442308440 17.5304130165
3 0.6797598639 18.4972068281
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.852605059865439
@@ 1 2 -111.751145423947023
@@ 1 3 -111.715616404028466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7275 %
Double Excitation Contribution (+/-): 0.1984 % / 1.0741 %
||T1||/||T2|| : 8.8082
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 | | 0.987974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046577 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023261 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027110 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.039103 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027110 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.039103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1772 %
Double Excitation Contribution (+/-): 0.2730 % / 0.5499 %
||T1||/||T2|| : 10.9786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.653506 |
| 3 3 | 1 1 | 39 | | 0.653506 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.030112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4534 %
Double Excitation Contribution (+/-): 0.1073 % / 0.4392 %
||T1||/||T2|| : 13.4894
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 | | -0.971553 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.016167 |
| 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | -0.020031 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.014919 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.016167 |
| 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | -0.020031 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.014919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014786
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= 0.679760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542771 14.769558
2 0.644231 17.530404
3 0.679760 18.497210
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.715616297733391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7275 %
Double Excitation Contribution (+/-): 0.1984 % / 1.0741 %
||T1||/||T2|| : 8.8082
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 | | 0.987974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046577 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023261 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027110 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.039103 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027110 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.039103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1772 %
Double Excitation Contribution (+/-): 0.2730 % / 0.5499 %
||T1||/||T2|| : 10.9786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.653505 |
| 3 3 | 1 1 | 39 | | 0.653505 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.030112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4534 %
Double Excitation Contribution (+/-): 0.1073 % / 0.4392 %
||T1||/||T2|| : 13.4894
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 | | -0.971553 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.016167 |
| 1 2 2 1 | 2 1 1 3 | 17 11 | (-) 1093 | -0.020031 |
| 1 2 2 1 | 2 2 1 3 | 17 12 | (-) 1094 | 0.014919 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.016167 |
| 1 3 3 1 | 2 1 1 3 | 19 11 | (-) 1534 | -0.020031 |
| 1 3 3 1 | 2 2 1 3 | 19 12 | (-) 1535 | 0.014919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014786
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= 0.644231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542802 14.770399
2 0.644233 17.530459
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.751143724593149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7288 %
Double Excitation Contribution (+/-): 0.1982 % / 1.0730 %
||T1||/||T2|| : 8.8128
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 | | 0.987978 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046554 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023248 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027092 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.039081 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027092 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.039081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1781 %
Double Excitation Contribution (+/-): 0.2726 % / 0.5494 %
||T1||/||T2|| : 10.9847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.653510 |
| 3 3 | 1 1 | 39 | | 0.653510 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.030083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018132
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542890 14.772800
Converged root to diff. -0.000088 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.852485845827104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7326 %
Double Excitation Contribution (+/-): 0.1976 % / 1.0698 %
||T1||/||T2|| : 8.8263
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 | | 0.987998 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046482 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.023211 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027042 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | 0.039021 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027042 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | 0.039021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022516
*******************************************************************************
--------------------------
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= 0.768269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4583821171 12.4732119044
2 0.6907801701 18.7970846138
3 0.7659998969 20.8439175001
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.936994150829264
@@ 2 2 -111.704596097844359
@@ 2 3 -111.629376371039143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8116 %
Double Excitation Contribution : 5.1884 %
||T1||/||T2|| : 4.2748
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 | | 0.961414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052955 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100942 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048402 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045877 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.085530 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057075 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.049807 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194743
Printed all double excitations greater than 0.045556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9417 %
Double Excitation Contribution : 6.0583 %
||T1||/||T2|| : 3.9378
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 | | 0.941962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.050345 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.094348 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.125346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.193847
Printed all double excitations greater than 0.049227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2404 %
Double Excitation Contribution : 4.7596 %
||T1||/||T2|| : 4.4733
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 | | 0.964351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.144526 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.050024 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.054352 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.048263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195182
Printed all double excitations greater than 0.043633
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= 0.766000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458384 12.473271
2 0.690778 18.797023
3 0.766003 20.843989
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.629373754656143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8116 %
Double Excitation Contribution : 5.1884 %
||T1||/||T2|| : 4.2748
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 | | 0.961414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052955 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100942 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048402 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045877 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.085530 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057075 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.049807 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194743
Printed all double excitations greater than 0.045556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9417 %
Double Excitation Contribution : 6.0583 %
||T1||/||T2|| : 3.9378
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 | | 0.941961 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.050345 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.094348 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.125346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.193847
Printed all double excitations greater than 0.049227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2404 %
Double Excitation Contribution : 4.7596 %
||T1||/||T2|| : 4.4733
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 | | 0.964351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.144526 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | 512 | -0.050024 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.054352 |
| 1 1 2 1 | 9 7 1 2 | 24 18 | 500 | 0.048263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195182
Printed all double excitations greater than 0.043633
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= 0.690778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458463 12.475415
2 0.690754 18.796386
Converged root to diff. 0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.704621781053888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8242 %
Double Excitation Contribution : 5.1758 %
||T1||/||T2|| : 4.2803
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 | | 0.961474 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052740 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100836 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048375 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045856 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.085398 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.057000 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.049723 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9749 %
Double Excitation Contribution : 6.0251 %
||T1||/||T2|| : 3.9493
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 | | 0.942133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.050122 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.093896 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.124850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.193881
Printed all double excitations greater than 0.049092
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458687 12.481496
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458686 12.481491
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.936689891062855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8596 %
Double Excitation Contribution : 5.1404 %
||T1||/||T2|| : 4.2958
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 | | 0.961644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052189 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100572 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048300 |
| 2 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045799 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.084984 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.056785 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | 469 | -0.049478 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | 470 | 0.052419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194792
Printed all double excitations greater than 0.045345
*******************************************************************************
--------------------------
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= 0.724252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3659857602 9.9589791352
2 0.6489646787 17.6592272095
3 0.7223113792 19.6550924587
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.029390507802987
@@ 2 2 -111.746411589312586
@@ 2 3 -111.673064888764614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.1101 % / 0.6618 %
||T1||/||T2|| : 11.3383
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 | | 0.968063 |
| 2 1 | 2 3 | 12 | | -0.204249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032786 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018220 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019585 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.026749 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025105 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.019514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4193 %
Double Excitation Contribution (+/-): 0.3704 % / 1.2103 %
||T1||/||T2|| : 7.8908
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 | | 0.952293 |
| 2 1 | 2 2 | 7 | | -0.237868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.029769 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.033354 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.047881 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.036156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0383 %
Double Excitation Contribution (+/-): 0.1585 % / 0.8032 %
||T1||/||T2|| : 10.1481
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 | | 0.207465 |
| 2 1 | 2 3 | 12 | | 0.964181 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020330 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.022058 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.020708 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.040180 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.024389 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025904 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.020589 |
| 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.021797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019613
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= 0.722311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365987 9.959012
2 0.648960 17.659095
3 0.722313 19.655129
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.673063546333509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.1101 % / 0.6618 %
||T1||/||T2|| : 11.3383
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 | | 0.968063 |
| 2 1 | 2 3 | 12 | | -0.204249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032786 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018220 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019585 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.026749 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025105 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.019514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4193 %
Double Excitation Contribution (+/-): 0.3704 % / 1.2103 %
||T1||/||T2|| : 7.8908
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 | | 0.952293 |
| 2 1 | 2 2 | 7 | | -0.237868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.029769 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.033354 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.047881 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.036156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0383 %
Double Excitation Contribution (+/-): 0.1585 % / 0.8032 %
||T1||/||T2|| : 10.1481
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 | | 0.207463 |
| 2 1 | 2 3 | 12 | | 0.964182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.020330 |
| 2 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.022058 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (+) 465 | 0.020708 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.040180 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.024389 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.025904 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.020589 |
| 3 1 2 3 | 5 5 1 1 | 11 22 | (-) 1551 | 0.021797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019613
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= 0.648960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366057 9.960929
2 0.648928 17.658226
Converged root to diff. 0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.746448388984547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2294 %
Double Excitation Contribution (+/-): 0.1099 % / 0.6607 %
||T1||/||T2|| : 11.3475
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 | | 0.968070 |
| 2 1 | 2 3 | 12 | | -0.204241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032760 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018214 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019559 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.026716 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.025077 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.019494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199228
Printed all double excitations greater than 0.017557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4273 %
Double Excitation Contribution (+/-): 0.3684 % / 1.2043 %
||T1||/||T2|| : 7.9110
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 | | 0.952353 |
| 2 1 | 2 2 | 7 | | -0.237820 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.029648 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.033186 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.047679 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.035999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025082
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366301 9.967547
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366300 9.967543
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.029075781391981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2346 %
Double Excitation Contribution (+/-): 0.1094 % / 0.6560 %
||T1||/||T2|| : 11.3861
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 | | 0.968095 |
| 2 1 | 2 3 | 12 | | -0.204243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032650 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018181 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.019473 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | 0.026561 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | -0.024961 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | 0.019357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017498
*******************************************************************************
--------------------------
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= 0.768269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4583821171 12.4732119044
2 0.6907801701 18.7970846138
3 0.7659998969 20.8439175001
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.936994150829250
@@ 3 2 -111.704596097844359
@@ 3 3 -111.629376371039143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8116 %
Double Excitation Contribution : 5.1884 %
||T1||/||T2|| : 4.2748
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 | | 0.961414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052955 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100942 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048402 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045877 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.049807 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052719 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.085530 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194743
Printed all double excitations greater than 0.045556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9417 %
Double Excitation Contribution : 6.0583 %
||T1||/||T2|| : 3.9378
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 | | 0.941962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.050345 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.125346 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.094348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.193847
Printed all double excitations greater than 0.049227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2404 %
Double Excitation Contribution : 4.7596 %
||T1||/||T2|| : 4.4733
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 | | 0.964351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.144526 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.050024 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.054352 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.048263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195182
Printed all double excitations greater than 0.043633
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= 0.766000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458384 12.473271
2 0.690778 18.797023
3 0.766003 20.843989
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.629373754656143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8116 %
Double Excitation Contribution : 5.1884 %
||T1||/||T2|| : 4.2748
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 | | 0.961414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052955 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100942 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048402 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045877 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.049807 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052719 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.085530 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194743
Printed all double excitations greater than 0.045556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9417 %
Double Excitation Contribution : 6.0583 %
||T1||/||T2|| : 3.9378
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 | | 0.941961 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.050345 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.125346 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.094348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.193847
Printed all double excitations greater than 0.049227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2404 %
Double Excitation Contribution : 4.7596 %
||T1||/||T2|| : 4.4733
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 | | 0.964351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.144526 |
| 3 1 1 1 | 3 8 1 2 | 3 19 | 507 | -0.050024 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.054352 |
| 1 1 3 1 | 7 7 1 2 | 24 18 | 500 | 0.048263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195182
Printed all double excitations greater than 0.043633
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= 0.690778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458463 12.475415
2 0.690754 18.796386
Converged root to diff. 0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.704621781053888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8242 %
Double Excitation Contribution : 5.1758 %
||T1||/||T2|| : 4.2803
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 | | 0.961474 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052740 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100836 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048375 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045856 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.049723 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052639 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.085398 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.057000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9749 %
Double Excitation Contribution : 6.0251 %
||T1||/||T2|| : 3.9493
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 | | 0.942133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | 227 | 0.050122 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.124850 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.093896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.193881
Printed all double excitations greater than 0.049092
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458687 12.481496
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458686 12.481491
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.936689891062855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8596 %
Double Excitation Contribution : 5.1404 %
||T1||/||T2|| : 4.2958
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 | | 0.961644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.052189 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.100572 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.048300 |
| 3 1 1 1 | 4 6 2 2 | 9 17 | 457 | 0.045799 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | 464 | -0.049478 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | 465 | 0.052419 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | -0.084984 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | 470 | 0.056785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194792
Printed all double excitations greater than 0.045345
*******************************************************************************
--------------------------
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= 0.724252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3659857602 9.9589791352
2 0.6489646787 17.6592272095
3 0.7223113792 19.6550924587
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.029390507802987
@@ 3 2 -111.746411589312586
@@ 3 3 -111.673064888764628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.1101 % / 0.6618 %
||T1||/||T2|| : 11.3383
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 | | 0.968063 |
| 3 1 | 2 3 | 12 | | -0.204249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032786 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018220 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.026749 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025105 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019585 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.019514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4193 %
Double Excitation Contribution (+/-): 0.3704 % / 1.2103 %
||T1||/||T2|| : 7.8908
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 | | 0.952293 |
| 3 1 | 2 2 | 7 | | -0.237868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.029769 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.036156 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.047881 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.033354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0383 %
Double Excitation Contribution (+/-): 0.1585 % / 0.8032 %
||T1||/||T2|| : 10.1481
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 | | 0.207465 |
| 3 1 | 2 3 | 12 | | 0.964181 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.022058 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020330 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.020708 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.040180 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.024389 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025904 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.020589 |
| 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.021797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019613
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= 0.722311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365987 9.959012
2 0.648960 17.659095
3 0.722313 19.655129
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.673063546333523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.1101 % / 0.6618 %
||T1||/||T2|| : 11.3383
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 | | 0.968063 |
| 3 1 | 2 3 | 12 | | -0.204249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032786 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018220 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.026749 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025105 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019585 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.019514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4193 %
Double Excitation Contribution (+/-): 0.3704 % / 1.2103 %
||T1||/||T2|| : 7.8908
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 | | 0.952293 |
| 3 1 | 2 2 | 7 | | -0.237868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.029769 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.036156 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.047881 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.033354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0383 %
Double Excitation Contribution (+/-): 0.1585 % / 0.8032 %
||T1||/||T2|| : 10.1481
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 | | 0.207463 |
| 3 1 | 2 3 | 12 | | 0.964182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 8 1 2 | 3 19 | (-) 507 | 0.022058 |
| 3 1 1 1 | 3 8 2 2 | 8 19 | (-) 512 | 0.020330 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (+) 470 | 0.020708 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.040180 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.024389 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.025904 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.020589 |
| 2 2 3 1 | 4 3 1 3 | 15 13 | (-) 1411 | 0.021797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019613
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= 0.648960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366057 9.960929
2 0.648928 17.658226
Converged root to diff. 0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.746448388984547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2294 %
Double Excitation Contribution (+/-): 0.1099 % / 0.6607 %
||T1||/||T2|| : 11.3475
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 | | 0.968070 |
| 3 1 | 2 3 | 12 | | -0.204241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032760 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018214 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.026716 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.025077 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019559 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.019494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199228
Printed all double excitations greater than 0.017557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4273 %
Double Excitation Contribution (+/-): 0.3684 % / 1.2043 %
||T1||/||T2|| : 7.9110
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 | | 0.952353 |
| 3 1 | 2 2 | 7 | | -0.237820 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 9 1 1 | 3 9 | (-) 227 | -0.029648 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.035999 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.047679 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.033186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025082
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366301 9.967547
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366300 9.967543
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.029075781391981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2346 %
Double Excitation Contribution (+/-): 0.1094 % / 0.6560 %
||T1||/||T2|| : 11.3861
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 | | 0.968095 |
| 3 1 | 2 3 | 12 | | -0.204243 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.032650 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018181 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | 0.026561 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | -0.024961 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | -0.019473 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | 0.019357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017498
*******************************************************************************
--------------------------
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= 1.044884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7097988658 19.3146096504
2 0.7112843363 19.3550313588
3 0.9699401404 26.3934138220
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.685577402116834
@@ 4 2 -111.684091931621623
@@ 4 3 -111.425436127533615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4370 %
Double Excitation Contribution : 7.5630 %
||T1||/||T2|| : 3.4960
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 | | 0.661897 |
| 3 2 | 1 1 | 7 | | 0.661897 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.173582 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.057191 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.057191 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.057450 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192288
Printed all double excitations greater than 0.055002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5166 %
Double Excitation Contribution : 3.4834 %
||T1||/||T2|| : 5.2638
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 | | -0.673553 |
| 3 2 | 1 1 | 7 | | 0.673553 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.047069 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.047069 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.047069 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.047069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.037328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8612 %
Double Excitation Contribution : 94.1388 %
||T1||/||T2|| : 0.2495
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 | | 0.130801 |
| 3 2 | 1 1 | 7 | | 0.130801 |
| 4 1 | 1 3 | 5 | | 0.150461 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.864897 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.228437 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.228437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.048420
Printed all double excitations greater than 0.194050
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.969940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709933 19.318258
2 0.711318 19.355950
3 0.971866 26.445808
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.971866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.709930 19.318179
2 0.711318 19.355938
3 0.971818 26.444503
Converged root to diff. 0.000048 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.423558617999007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5024 %
Double Excitation Contribution : 7.4976 %
||T1||/||T2|| : 3.5125
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 | | 0.662136 |
| 3 2 | 1 1 | 7 | | 0.662136 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.172251 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.056937 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.056937 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.057272 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.057272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192356
Printed all double excitations greater than 0.054764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5291 %
Double Excitation Contribution : 3.4709 %
||T1||/||T2|| : 5.2736
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 | | -0.673605 |
| 3 2 | 1 1 | 7 | | 0.673605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.046910 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.046910 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.046910 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.046910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.196498
Printed all double excitations greater than 0.037261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8231 %
Double Excitation Contribution : 94.1769 %
||T1||/||T2|| : 0.2487
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 | | 0.129610 |
| 3 2 | 1 1 | 7 | | 0.129610 |
| 4 1 | 1 3 | 5 | | 0.151382 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.864643 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.229419 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | -0.229419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.048262
Printed all double excitations greater than 0.194090
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= 0.711318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710332 19.329105
2 0.711432 19.359041
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= 0.711432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710331 19.329101
2 0.711432 19.359041
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.683944591472539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7013 %
Double Excitation Contribution : 7.2987 %
||T1||/||T2|| : 3.5638
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 | | 0.662854 |
| 3 2 | 1 1 | 7 | | 0.662854 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.168137 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.056146 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.056146 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.056727 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.056727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192563
Printed all double excitations greater than 0.054032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5687 %
Double Excitation Contribution : 3.4313 %
||T1||/||T2|| : 5.3050
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 | | -0.673751 |
| 3 2 | 1 1 | 7 | | 0.673751 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.046405 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.046405 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.046405 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.046405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.196539
Printed all double excitations greater than 0.037048
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710333 19.329137
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.685043535319451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7013 %
Double Excitation Contribution : 7.2987 %
||T1||/||T2|| : 3.5638
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 | | 0.662854 |
| 3 2 | 1 1 | 7 | | 0.662854 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.168137 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.056146 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.056146 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.056727 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.056727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192563
Printed all double excitations greater than 0.054032
*******************************************************************************
--------------------------
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= 1.026506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6811885298 18.5360828039
2 0.6998334073 19.0434357288
3 0.9413573738 25.6156371771
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.714187738164227
@@ 4 2 -111.695542860675729
@@ 4 3 -111.454018894175945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0729 %
Double Excitation Contribution (+/-): 0.1760 % / 0.7510 %
||T1||/||T2|| : 10.3377
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 | | 0.675352 |
| 3 2 | 1 1 | 7 | | 0.675352 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.022504 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.022504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6918 %
Double Excitation Contribution (+/-): 0.2135 % / 2.0947 %
||T1||/||T2|| : 6.5057
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 | | 0.676809 |
| 3 2 | 1 1 | 7 | | -0.676809 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.096079 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.030654 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.030654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5335 %
Double Excitation Contribution (+/-): 5.0044 % / 82.4621 %
||T1||/||T2|| : 0.3785
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 | | 0.234990 |
| 2 3 | 2 1 | 13 | | -0.077532 |
| 3 2 | 1 1 | 7 | | -0.234990 |
| 3 2 | 2 1 | 8 | | 0.077532 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.222649 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.189292 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.222655 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.770963 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.196246 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.196246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.070805
Printed all double excitations greater than 0.187047
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.941357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681204 18.536507
2 0.699998 19.047922
3 0.943560 25.675567
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.943560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681205 18.536543
2 0.699996 19.047872
3 0.943504 25.674059
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.451871948225744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0761 %
Double Excitation Contribution (+/-): 0.1754 % / 0.7485 %
||T1||/||T2|| : 10.3557
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 | | 0.675374 |
| 3 2 | 1 1 | 7 | | 0.675373 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.022428 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.022428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7168 %
Double Excitation Contribution (+/-): 0.2124 % / 2.0708 %
||T1||/||T2|| : 6.5420
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 | | 0.676897 |
| 3 2 | 1 1 | 7 | | -0.676897 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.095186 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.030491 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.030491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197704
Printed all double excitations greater than 0.030221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2720 %
Double Excitation Contribution (+/-): 5.0207 % / 82.7073 %
||T1||/||T2|| : 0.3740
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 | | 0.232414 |
| 2 3 | 2 1 | 13 | | -0.076992 |
| 3 2 | 1 1 | 7 | | -0.232414 |
| 3 2 | 2 1 | 8 | | 0.076992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 11 6 | (-) 151 | -0.222637 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (+) 286 | 0.189549 |
| 3 2 1 1 | 1 1 2 3 | 6 11 | (-) 286 | -0.222640 |
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.771755 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.197469 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.197469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.070063
Printed all double excitations greater than 0.187326
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= 0.699996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681244 18.537591
2 0.700415 19.059248
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= 0.700415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681244 18.537597
2 0.700415 19.059248
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 -111.694961766695215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0856 %
Double Excitation Contribution (+/-): 0.1737 % / 0.7407 %
||T1||/||T2|| : 10.4097
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 | | 0.675408 |
| 3 2 | 1 1 | 7 | | 0.675408 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.022187 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.022187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7815 %
Double Excitation Contribution (+/-): 0.2100 % / 2.0085 %
||T1||/||T2|| : 6.6390
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 | | 0.677112 |
| 3 2 | 1 1 | 7 | | -0.677112 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.092782 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.030046 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.030046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029789
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.681244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681253 18.537850
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.714122803591493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0863 %
Double Excitation Contribution (+/-): 0.1736 % / 0.7401 %
||T1||/||T2|| : 10.4138
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 | | 0.675409 |
| 3 2 | 1 1 | 7 | | 0.675409 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.022176 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.022176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019117
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.1388810991
Total MP2 energy: -112.3761938533
Total CC2 energy: -112.3774888293
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5747522 | 15.63980 | 126143.519 | 97.20 |
| ^1A1 | 2 | 0.7221271 | 19.65008 | 158488.584 | 97.92 |
| ^1A1 | 3 | 0.7883236 | 21.45138 | 173017.032 | 97.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5469953 | 14.88450 | 120051.588 | 99.27 |
| ^3A1 | 2 | 0.6485962 | 17.64920 | 142350.404 | 99.44 |
| ^3A1 | 3 | 0.6793872 | 18.48707 | 149108.247 | 99.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4651822 | 12.65825 | 102095.685 | 97.35 |
| ^1B1 | 2 | 0.6892118 | 18.75441 | 151264.498 | 96.16 |
| ^1B1 | 3 | 0.7738259 | 21.05687 | 169835.142 | 98.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3668304 | 9.98196 | 80509.959 | 99.55 |
| ^3B1 | 2 | 0.6470544 | 17.60725 | 142012.021 | 98.84 |
| ^3B1 | 3 | 0.7283933 | 19.82059 | 159863.851 | 99.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4651822 | 12.65825 | 102095.685 | 97.35 |
| ^1B2 | 2 | 0.6892118 | 18.75441 | 151264.498 | 96.16 |
| ^1B2 | 3 | 0.7738259 | 21.05687 | 169835.142 | 98.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3668304 | 9.98196 | 80509.959 | 99.55 |
| ^3B2 | 2 | 0.6470544 | 17.60725 | 142012.021 | 98.84 |
| ^3B2 | 3 | 0.7283933 | 19.82059 | 159863.851 | 99.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7152605 | 19.46323 | 156981.526 | 97.84 |
| ^1A2 | 2 | 0.7221278 | 19.65010 | 158488.726 | 97.41 |
| ^1A2 | 3 | 1.0610483 | 28.87259 | 232873.186 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6846291 | 18.62971 | 150258.717 | 99.37 |
| ^3A2 | 2 | 0.7135782 | 19.41745 | 156612.306 | 99.20 |
| ^3A2 | 3 | 1.0399637 | 28.29885 | 228245.650 | 99.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.8027366608
2 ^1A1 -111.6553616996
3 ^1A1 -111.5891652211
1 ^3A1 -111.8304935417
2 ^3A1 -111.7288926594
3 ^3A1 -111.6981016614
1 ^1B1 -111.9123066582
2 ^1B1 -111.6882770591
3 ^1B1 -111.6036629760
1 ^3B1 -112.0106584607
2 ^3B1 -111.7304344476
3 ^3B1 -111.6490955209
1 ^1B2 -111.9123066582
2 ^1B2 -111.6882770591
3 ^1B2 -111.6036629760
1 ^3B2 -112.0106584607
2 ^3B2 -111.7304344476
3 ^3B2 -111.6490955209
1 ^1A2 -111.6622283617
2 ^1A2 -111.6553610518
3 ^1A2 -111.3164405108
1 ^3A2 -111.6928597326
2 ^3A2 -111.6639106532
3 ^3A2 -111.3375251177
Total SCF energy: -112.1388810991
Total RSTAR energy: -112.3774888293
Total CCSD energy: -112.3901808109
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5699006 | 15.50778 | 125078.724 | 95.39 |
| ^1A1 | 2 | 0.7127439 | 19.39475 | 156429.213 | 95.74 |
| ^1A1 | 3 | 0.7851286 | 21.36444 | 172315.804 | 96.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5438627 | 14.79926 | 119364.073 | 98.88 |
| ^3A1 | 2 | 0.6434511 | 17.50920 | 141221.196 | 99.27 |
| ^3A1 | 3 | 0.6803115 | 18.51222 | 149311.124 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4597445 | 12.51028 | 100902.243 | 95.39 |
| ^1B1 | 2 | 0.6900866 | 18.77821 | 151456.492 | 95.18 |
| ^1B1 | 3 | 0.7682685 | 20.90565 | 168615.450 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3668702 | 9.98305 | 80518.705 | 99.30 |
| ^3B1 | 2 | 0.6477131 | 17.62517 | 142156.583 | 98.72 |
| ^3B1 | 3 | 0.7242521 | 19.70790 | 158954.955 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4597445 | 12.51028 | 100902.243 | 95.39 |
| ^1B2 | 2 | 0.6900866 | 18.77821 | 151456.492 | 95.18 |
| ^1B2 | 3 | 0.7682685 | 20.90565 | 168615.450 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3668702 | 9.98305 | 80518.705 | 99.30 |
| ^3B2 | 2 | 0.6477131 | 17.62517 | 142156.583 | 98.72 |
| ^3B2 | 3 | 0.7242521 | 19.70790 | 158954.955 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7120201 | 19.37505 | 156270.353 | 96.99 |
| ^1A2 | 2 | 0.7127434 | 19.39473 | 156429.083 | 94.31 |
| ^1A2 | 3 | 1.0448837 | 28.43273 | 229325.465 | 38.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6810632 | 18.53267 | 149476.094 | 99.19 |
| ^3A2 | 2 | 0.7031581 | 19.13391 | 154325.370 | 98.33 |
| ^3A2 | 3 | 1.0265064 | 27.93266 | 225292.109 | 98.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.8202802049
2 ^1A1 -111.6774368671
3 ^1A1 -111.6050522297
1 ^3A1 -111.8463180716
2 ^3A1 -111.7467296920
3 ^3A1 -111.7098692686
1 ^1B1 -111.9304363581
2 ^1B1 -111.7000942524
3 ^1B1 -111.6219122870
1 ^3B1 -112.0233105949
2 ^3B1 -111.7424677562
3 ^3B1 -111.6659287408
1 ^1B2 -111.9304363581
2 ^1B2 -111.7000942524
3 ^1B2 -111.6219122870
1 ^3B2 -112.0233105949
2 ^3B2 -111.7424677562
3 ^3B2 -111.6659287408
1 ^1A2 -111.6781606863
2 ^1A2 -111.6774374573
3 ^1A2 -111.3452971023
1 ^3A2 -111.7091176092
2 ^3A2 -111.6870226793
3 ^3A2 -111.3636744222
Total SCF energy: -112.1388810991
Total RSTAR energy: -112.3901808109
Total CC3 energy: -112.3953762680
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5688434 | 15.47902 | 124846.689 | 94.76 |
| ^1A1 | 2 | 0.7103341 | 19.32917 | 155900.309 | 94.69 |
| ^1A1 | 3 | 0.7847460 | 21.35403 | 172231.840 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5428904 | 14.77280 | 119150.674 | 98.73 |
| ^3A1 | 2 | 0.6442325 | 17.53046 | 141392.699 | 99.18 |
| ^3A1 | 3 | 0.6797600 | 18.49721 | 149190.068 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4586864 | 12.48149 | 100670.023 | 94.86 |
| ^1B1 | 2 | 0.6907545 | 18.79639 | 151603.085 | 93.97 |
| ^1B1 | 3 | 0.7660025 | 20.84399 | 168118.118 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3663005 | 9.96754 | 80393.664 | 99.23 |
| ^3B1 | 2 | 0.6489279 | 17.65823 | 142423.206 | 98.43 |
| ^3B1 | 3 | 0.7223127 | 19.65513 | 158529.317 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4586864 | 12.48149 | 100670.023 | 94.86 |
| ^1B2 | 2 | 0.6907545 | 18.79639 | 151603.085 | 93.97 |
| ^1B2 | 3 | 0.7660025 | 20.84399 | 168118.118 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3663005 | 9.96754 | 80393.664 | 99.23 |
| ^3B2 | 2 | 0.6489279 | 17.65823 | 142423.206 | 98.43 |
| ^3B2 | 3 | 0.7223127 | 19.65513 | 158529.317 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7103327 | 19.32914 | 155900.013 | 92.70 |
| ^1A2 | 2 | 0.7114317 | 19.35904 | 156141.204 | 96.57 |
| ^1A2 | 3 | 0.9718176 | 26.44450 | 213289.319 | 5.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6812535 | 18.53785 | 149517.852 | 99.09 |
| ^3A2 | 2 | 0.7004145 | 19.05925 | 153723.213 | 97.78 |
| ^3A2 | 3 | 0.9435043 | 25.67406 | 207075.261 | 12.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.8265328938
2 ^1A1 -111.6850421895
3 ^1A1 -111.6106302570
1 ^3A1 -111.8524858458
2 ^3A1 -111.7511437246
3 ^3A1 -111.7156162977
1 ^1B1 -111.9366898911
2 ^1B1 -111.7046217811
3 ^1B1 -111.6293737547
1 ^3B1 -112.0290757814
2 ^3B1 -111.7464483890
3 ^3B1 -111.6730635463
1 ^1B2 -111.9366898911
2 ^1B2 -111.7046217811
3 ^1B2 -111.6293737547
1 ^3B2 -112.0290757814
2 ^3B2 -111.7464483890
3 ^3B2 -111.6730635463
1 ^1A2 -111.6850435353
2 ^1A2 -111.6839445915
3 ^1A2 -111.4235586180
1 ^3A2 -111.7141228036
2 ^3A2 -111.6949617667
3 ^3A2 -111.4518719482
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 679.303 99.491
Date and time (Linux) : Wed Oct 9 14:40:58 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 minutes 20 seconds
Total wall time used in DALTON: 1 minute 40 seconds
Date and time (Linux) : Wed Oct 9 14:40:58 2019
Host name : nazare063.cluster
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