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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:13:26 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.300
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.03641727 Isotope 1
1 : 0.00000000 0.00000000 -1.26358273 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 7 5 [4s1p|2s1p]
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
----------------------------------------------------------------------
total: 2 18.0000 49 24
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2635827271
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ 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: Cl H 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.463590 0.000000 1.000000 0.000000
IC 0.463590 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1090141.24 MHz ( 36.363198 cm-1)
@ Nuclear repulsion energy : 13.076923076923 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 13 5 5 1
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H pz 5
4 Cl s 6
5 Cl s 7
6 Cl s 8
7 Cl s 9
8 Cl pz 12
9 Cl pz 15
10 Cl pz 18
11 Cl dxx 19
12 Cl dyy 22
13 Cl dzz 24
Symmetry B1 ( 2)
14 H px 3
15 Cl px 10
16 Cl px 13
17 Cl px 16
18 Cl dxz 21
Symmetry B2 ( 3)
19 H py 4
20 Cl py 11
21 Cl py 14
22 Cl py 17
23 Cl dyz 23
Symmetry A2 ( 4)
24 Cl dxy 20
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 -0.64448909 -1.63812776 -5.46420604
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 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: 9 3 3 1
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
-104.885308 -10.722952 -8.077333 -2.649334 -0.636501
-0.243551 -0.222224 -0.029975 -0.008969
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:13:26 2020
Host name : nazare094.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 18
@ 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 24 | 13 5 5 1
@ Number of basis functions 24 | 13 5 5 1
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 -458.944644821 2.31D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.998506
@ MULPOP H 0.19; Cl -0.19;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.252340920 4.08D-01 -3.08D-01 5 2 2 0
Virial theorem: -V/T = 1.992136
@ MULPOP H -0.62; Cl 0.62;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.266721073 1.08D-01 -1.44D-02 5 2 2 0
Virial theorem: -V/T = 1.993206
@ MULPOP H -0.63; Cl 0.63;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.267982898 1.82D-02 -1.26D-03 5 2 2 0
Virial theorem: -V/T = 1.993053
@ MULPOP H -0.63; Cl 0.63;
-----------------------------------------------------------------------------
@ 5 -459.268028912 2.17D-03 -4.60D-05 5 2 2 0
Virial theorem: -V/T = 1.993032
@ MULPOP H -0.62; Cl 0.62;
-----------------------------------------------------------------------------
@ 6 -459.268029514 3.90D-04 -6.02D-07 5 2 2 0
Virial theorem: -V/T = 1.993039
@ MULPOP H -0.62; Cl 0.62;
-----------------------------------------------------------------------------
@ 7 -459.268029530 8.62D-05 -1.60D-08 5 2 2 0
Virial theorem: -V/T = 1.993038
@ MULPOP H -0.62; Cl 0.62;
-----------------------------------------------------------------------------
@ 8 -459.268029531 1.48D-05 -9.17D-10 5 2 2 0
Virial theorem: -V/T = 1.993038
@ MULPOP H -0.62; Cl 0.62;
-----------------------------------------------------------------------------
@ 9 -459.268029531 5.01D-07 -2.94D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.268029531016 5.01D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.81752835 -10.59704017 -8.08244543 -1.30469078 -0.70466671
0.21376591 0.49394129 0.78801612 0.96565034 1.16047493
1.94504320 3.38986909 5.41625123
2 B1 -8.04584360 -0.49289828 0.71936674 0.89374725 2.14613366
3 B2 -8.04584360 -0.49289828 0.71936674 0.89374725 2.14613366
4 A2 0.96565034
E(LUMO) : 0.21376591 au (symmetry 1)
- E(HOMO) : -0.49289828 au (symmetry 2)
------------------------------------------
gap : 0.70666419 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.024 0.006
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.268029531016
@ Nuclear repulsion: 13.076923076923
@ Electronic energy: -472.344952607939
@ Final gradient norm: 0.000000501038
Date and time (Linux) : Thu Jan 16 08:13:26 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0004 0.0267 0.0522 -1.0669 -0.8775 -0.2204 -1.3096
2 H :s -0.0001 -0.0099 -0.0267 0.4821 0.4070 2.9133 -0.4018
3 H :pz 0.0001 0.0067 0.0117 -0.1348 -0.0803 -0.0136 0.1226
4 Cl :s -1.0000 -0.0013 -0.0025 0.0282 0.0170 0.0430 -0.0265
5 Cl :s -0.0003 0.9937 -0.0375 0.1995 0.1205 0.2563 -0.1666
6 Cl :s -0.0009 -0.0015 -0.0224 -0.5336 0.6358 0.1102 -0.1476
7 Cl :s -0.0002 0.0016 0.0101 0.1183 0.1764 -2.4634 1.5768
8 Cl :pz 0.0001 -0.0188 -0.9936 -0.1002 -0.0710 -0.0168 0.0474
9 Cl :pz 0.0001 0.0080 0.0176 0.0855 0.6668 0.0656 0.4373
10 Cl :pz -0.0000 -0.0007 -0.0044 -0.0942 -0.1232 0.7252 -1.7541
11 Cl :dxx 0.0003 -0.0028 -0.0006 0.0012 0.0133 0.0594 0.0996
12 Cl :dyy 0.0003 -0.0028 -0.0006 0.0012 0.0133 0.0594 0.0996
13 Cl :dzz 0.0002 -0.0039 -0.0022 -0.0100 -0.0278 0.0306 -0.1633
Orbital 8 9 10 11 12 13
1 H :s -0.4342 0.0000 -0.4321 1.3033 -0.2473 12.3239
2 H :s -0.3667 -0.0000 -2.6484 -0.1904 -1.5194 -6.3389
3 H :pz -0.0299 -0.0000 -0.2804 -1.3701 -0.1957 2.7262
4 Cl :s -0.1026 -0.0000 -0.2025 0.2018 -0.0459 -0.6479
5 Cl :s -0.6513 -0.0000 -1.3306 1.3491 0.3653 -4.3925
6 Cl :s -1.4796 -0.0000 -3.0851 2.5459 3.2533 -8.6172
7 Cl :s 2.8976 0.0000 6.8798 -2.9618 2.7212 4.2465
8 Cl :pz -0.1531 0.0000 0.0194 -0.1520 -0.0147 1.5997
9 Cl :pz -1.3672 0.0000 0.5555 0.0768 0.1014 6.5020
10 Cl :pz 1.0732 -0.0000 -1.7860 0.7731 -0.7803 -2.8888
11 Cl :dxx -0.0076 -0.5000 -0.3525 0.1874 -1.2085 0.4103
12 Cl :dyy -0.0076 0.5000 -0.3525 0.1874 -1.2085 0.4103
13 Cl :dzz -0.4142 -0.0000 0.0300 -0.6504 -1.1473 -1.0482
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0006 -0.0403 0.1747 -0.1919 1.8751
2 Cl :px -1.0000 0.0047 0.1552 0.0798 -0.3308
3 Cl :px 0.0012 -0.9756 1.5889 0.6289 -1.5921
4 Cl :px 0.0005 -0.0016 -1.9539 -0.5503 0.6497
5 Cl :dxz 0.0008 0.0218 -0.1220 0.8441 1.2947
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0006 -0.0403 0.1747 -0.1919 1.8751
2 Cl :py -1.0000 0.0047 0.1552 0.0798 -0.3308
3 Cl :py 0.0012 -0.9756 1.5889 0.6289 -1.5921
4 Cl :py 0.0005 -0.0016 -1.9539 -0.5503 0.6497
5 Cl :dyz 0.0008 0.0218 -0.1220 0.8441 1.2947
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:13:26 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -459.4204384440920421
Iter. 1: Coupled cluster CC2 energy : -459.4204376924178064
Iter. 2: Coupled cluster CC2 energy : -459.4207847519688244
Iter. 3: Coupled cluster CC2 energy : -459.4207931294196214
Iter. 4: Coupled cluster CC2 energy : -459.4207892349817826
Iter. 5: Coupled cluster CC2 energy : -459.4207893581930762
Iter. 6: Coupled cluster CC2 energy : -459.4207894158537329
Iter. 7: Coupled cluster CC2 energy : -459.4207894094708990
CC2 energy converged to within 0.10D-07 is -459.420789409471
Final 2-norm of the CC vector function: 6.51244416D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.2680295310
Total MP2 energy: -459.4204384441
Total CC2 energy: -459.4207894095
+--------------------------------------------+
! 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: 2705
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6175040839 16.8031408771
2 0.8250349994 22.4503443543
3 0.8469393304 23.0463915231
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.803285325611341
@@ 1 2 -458.595754410108327
@@ 1 3 -458.573850079030194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0235 %
Double Excitation Contribution : 2.9765 %
||T1||/||T2|| : 5.7094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.981942 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.068567 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.048127 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.052732 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.048127 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.052732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8573 %
Double Excitation Contribution : 2.1427 %
||T1||/||T2|| : 6.7580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.897417 |
| 2 2 | 1 2 | 44 | | 0.242777 |
| 3 3 | 1 2 | 50 | | 0.242780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.053682 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.032542 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.032542 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.031164 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.031164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197846
Printed all double excitations greater than 0.029276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7692 %
Double Excitation Contribution : 1.2308 %
||T1||/||T2|| : 8.9581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.699950 |
| 3 3 | 1 2 | 50 | | -0.699955 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.024804 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.024804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022188
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6031489045 16.4125165766
2 0.7325391773 19.9334050024
3 0.7774331808 21.1550329799
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.817640504953602
@@ 1 2 -458.688250232167718
@@ 1 3 -458.643356228686628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1269 %
Double Excitation Contribution (+/-): 0.2146 % / 0.6585 %
||T1||/||T2|| : 10.6554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.982481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.030126 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.020012 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.023743 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.025657 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.020012 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.023743 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.025657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6523 %
Double Excitation Contribution (+/-): 0.0836 % / 0.2641 %
||T1||/||T2|| : 16.9284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.817176 |
| 2 2 | 1 2 | 44 | | -0.369864 |
| 3 3 | 1 2 | 50 | | -0.369863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012136 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.013992 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.013992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199652
Printed all double excitations greater than 0.011794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6359 %
Double Excitation Contribution (+/-): 0.0961 % / 0.2680 %
||T1||/||T2|| : 16.5424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.510756 |
| 1 1 | 3 5 | 35 | | 0.207170 |
| 2 2 | 1 2 | 44 | | 0.582156 |
| 3 3 | 1 2 | 50 | | 0.582175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.002949 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.004537 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.002908 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007767 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.005949 |
| 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | -0.003357 |
| 1 1 1 1 | 5 2 5 4 | 37 26 | (-) 692 | -0.002545 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002971 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002833 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003297 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.007542 |
| 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.003264 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003561 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004502 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.002694 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006831 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006953 |
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.002472 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003684 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003421 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.003118 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005109 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.003340 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.005641 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.007901 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004618 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.009183 |
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.003028 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003238 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.005265 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.004233 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004897 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.002920 |
| 2 1 2 1 | 1 5 2 5 | 44 37 | (-) 983 | -0.002533 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.005673 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004397 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003780 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004501 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.002694 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006831 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006953 |
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.002472 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003685 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003421 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.003119 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005109 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.003340 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.005641 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.007901 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004618 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.009183 |
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.003028 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003238 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.005265 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.004233 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004896 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.002920 |
| 3 1 3 1 | 1 5 2 5 | 50 37 | (-) 1262 | -0.002533 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.005673 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004397 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003780 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008348 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002980 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002980 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005236 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.002517 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003053 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006083 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.003064 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.007537 |
| 2 2 1 1 | 3 2 5 5 | 15 14 | (-) 1497 | -0.002447 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.005946 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.003271 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.009217 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.003641 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003772 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.005131 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.003335 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.008099 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.002492 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.004430 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.007725 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.003901 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003884 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003684 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.009218 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004896 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.008099 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.002920 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003884 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003173 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003811 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.006226 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003285 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003811 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.006226 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.008170 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003285 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.002518 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003054 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006085 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.003065 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.007537 |
| 3 3 1 1 | 3 2 5 5 | 15 14 | (-) 2058 | -0.002447 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003685 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.009219 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004897 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.008099 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.002920 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003884 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.005946 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.003271 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.009220 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.003642 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003772 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.005132 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.003335 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.008099 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.002492 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.004430 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.007725 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.003901 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003884 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003813 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.006226 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003285 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003164 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003812 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.006225 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003285 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199636
Printed all double excitations greater than 0.002414
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4275300122 11.6336834231
2 0.6401839543 17.4202915458
3 0.8837528075 24.0481371917
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.993259397277939
@@ 2 2 -458.780605455159503
@@ 2 3 -458.537036601965838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0216 %
Double Excitation Contribution : 1.9784 %
||T1||/||T2|| : 7.0389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.987863 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.034315 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.060356 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.031751 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.047576 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.028354 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.028198 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.028198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5714 %
Double Excitation Contribution : 1.4286 %
||T1||/||T2|| : 8.3065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.978487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.029252 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.036963 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.031811 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.027712 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.027712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0529 %
Double Excitation Contribution : 1.9471 %
||T1||/||T2|| : 7.0964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.974423 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.035131 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.038476 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.032499 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.029028 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027907
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4133301846 11.2472864579
2 0.5869203393 15.9709148547
3 0.8510932279 23.1594248236
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.007459224902675
@@ 2 2 -458.833869070121182
@@ 2 3 -458.569696181543634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3888 %
Double Excitation Contribution (+/-): 0.1702 % / 0.4411 %
||T1||/||T2|| : 12.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.992105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.016903 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025613 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019269 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023532 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.017952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6750 %
Double Excitation Contribution (+/-): 0.0688 % / 0.2562 %
||T1||/||T2|| : 17.5125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972438 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.015184 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.013305 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.013305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199675
Printed all double excitations greater than 0.011402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4985 %
Double Excitation Contribution (+/-): 0.1180 % / 0.3835 %
||T1||/||T2|| : 14.0856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.962838 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.018586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014163
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4275300122 11.6336834231
2 0.6401839543 17.4202915458
3 0.8837528075 24.0481371917
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.993259397277939
@@ 3 2 -458.780605455159503
@@ 3 3 -458.537036601965838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0216 %
Double Excitation Contribution : 1.9784 %
||T1||/||T2|| : 7.0389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.987863 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.028198 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.028354 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.034315 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.047576 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.060356 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.031751 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.028198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5714 %
Double Excitation Contribution : 1.4286 %
||T1||/||T2|| : 8.3065
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.978487 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.027712 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.029252 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.036963 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.031811 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.027712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198566
Printed all double excitations greater than 0.023905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0529 %
Double Excitation Contribution : 1.9471 %
||T1||/||T2|| : 7.0964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.974423 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.032499 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.029028 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.035131 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.038476 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027907
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4133301846 11.2472864579
2 0.5869203393 15.9709148547
3 0.8510932279 23.1594248236
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.007459224902675
@@ 3 2 -458.833869070121182
@@ 3 3 -458.569696181543634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3888 %
Double Excitation Contribution (+/-): 0.1702 % / 0.4411 %
||T1||/||T2|| : 12.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.992105 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.016903 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023532 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025613 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.017952 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6750 %
Double Excitation Contribution (+/-): 0.0688 % / 0.2562 %
||T1||/||T2|| : 17.5125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972438 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.013305 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.015184 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.013305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199675
Printed all double excitations greater than 0.011402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4985 %
Double Excitation Contribution (+/-): 0.1180 % / 0.3835 %
||T1||/||T2|| : 14.0856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.962838 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.018586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014163
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8464174012 23.0321891071
2 0.8469392634 23.0463897001
3 0.9471658371 25.7736935037
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.574372008233695
@@ 4 2 -458.573850146026189
@@ 4 3 -458.473623572377335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6391 %
Double Excitation Contribution : 1.3609 %
||T1||/||T2|| : 8.5137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.697491 |
| 3 2 | 1 2 | 9 | | 0.697539 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.024747 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.024747 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.024746 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.024746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6092 %
Double Excitation Contribution : 1.3908 %
||T1||/||T2|| : 8.4202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699275 |
| 3 2 | 1 2 | 9 | | 0.699495 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.024787 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.024779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6597 %
Double Excitation Contribution : 1.3403 %
||T1||/||T2|| : 8.5797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.697887 |
| 3 2 | 2 2 | 10 | | -0.697898 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.025664 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.025664 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.025664 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.025664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023154
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8092904312 22.0219128617
2 0.8486470586 23.0928611690
3 0.9046168183 24.6158758067
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.611498978240661
@@ 4 2 -458.572142350917375
@@ 4 3 -458.516172591128850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6442 %
Double Excitation Contribution (+/-): 0.0865 % / 0.2693 %
||T1||/||T2|| : 16.7358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699769 |
| 3 2 | 1 2 | 9 | | 0.699770 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.002828 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008187 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002828 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003081 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004771 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003081 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.007877 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004771 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008187 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007877 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.002825 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.006930 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.004079 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006755 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004840 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005231 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.011756 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.002596 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004228 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003149 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006681 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.005048 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.007686 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005526 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003149 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003130 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004433 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (+) 462 | -0.002538 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005231 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011756 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.002596 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.005048 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.007686 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (+) 542 | -0.002538 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.002825 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005526 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006930 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004228 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.004079 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003149 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003149 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.006755 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006681 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003130 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004840 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004433 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005827 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003010 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004089 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004474 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.005160 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.002791 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.008605 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005827 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.005160 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.005988 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003053 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.002791 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003010 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011556 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.008605 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.005988 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.006558 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.008399 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004089 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003053 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008657 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.008399 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004474 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003664 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005214 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.006943 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002775 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.007750 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003202 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002841 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003133 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.003164 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005520 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004919 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005486 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.004345 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.003313 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004433 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005707 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.002397 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.004535 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003676 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003407 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005035 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003676 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003407 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003664 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005214 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.006943 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002775 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004345 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003313 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003164 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005520 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004919 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005486 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.007750 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003202 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005035 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002841 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.004535 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004433 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005707 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002397 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.002386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5899 %
Double Excitation Contribution (+/-): 0.0856 % / 0.3245 %
||T1||/||T2|| : 15.5842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.701124 |
| 3 2 | 1 2 | 9 | | -0.701123 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010367 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.004067 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008173 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.004067 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003223 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003671 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005340 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003223 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.007882 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005340 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008173 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007882 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.002931 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007158 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.004145 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.006980 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004984 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005391 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.006980 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004413 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.003224 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.006863 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.006863 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005701 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003324 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003128 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004515 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003128 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005391 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.006980 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.006863 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003128 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.002931 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005701 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007158 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004413 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.004145 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003224 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003324 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.006980 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006863 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003128 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004984 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004515 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.005967 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003418 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004926 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004403 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.008966 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.007429 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007252 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.006324 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.005967 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005967 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010812 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.007253 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.006051 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.005801 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.006324 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004251 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004216 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003418 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004420 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003418 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005967 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003418 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.008966 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004403 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004926 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.006246 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.006051 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.003938 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004419 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004403 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.003040 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004403 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.007053 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.005608 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003777 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005391 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.007053 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.002801 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010858 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.002943 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002875 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003326 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.003256 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.005645 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.005008 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.005608 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003898 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004265 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004566 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005826 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.002953 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006270 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003115 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.007053 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.005608 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.003757 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003560 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005127 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003757 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003560 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003777 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005391 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007053 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002801 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003898 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004266 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003257 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005645 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005008 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005608 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010858 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.002943 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005127 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002875 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.002953 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006270 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003115 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004566 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005826 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199590
Printed all double excitations greater than 0.002561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7234 %
Double Excitation Contribution (+/-): 0.0572 % / 0.2194 %
||T1||/||T2|| : 18.9890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695679 |
| 3 2 | 2 2 | 10 | | 0.695673 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012059 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199723
Printed all double excitations greater than 0.010518
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -459.4207894094708990
Iter. 1: Coupled cluster CCSD energy : -459.4322610913038716
Iter. 2: Coupled cluster CCSD energy : -459.4344966715823944
Iter. 3: Coupled cluster CCSD energy : -459.4345631810190298
Iter. 4: Coupled cluster CCSD energy : -459.4345585348960412
Iter. 5: Coupled cluster CCSD energy : -459.4345571906222858
Iter. 6: Coupled cluster CCSD energy : -459.4345579111672464
Iter. 7: Coupled cluster CCSD energy : -459.4345578587962109
Iter. 8: Coupled cluster CCSD energy : -459.4345578576812272
CCSD energy converged to within 0.10D-07 is -459.434557857681
Final 2-norm of the CC vector function: 5.27969177D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.2680295310
Total RSTAR energy: -459.4207894095
Total CCSD energy: -459.4345578577
+--------------------------------------------+
! 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: 2705
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 0.6073454784 16.5267111616
2 0.8144295389 22.1617550937
3 0.8420403741 22.9130841391
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.827212379257105
@@ 1 2 -458.620128318827483
@@ 1 3 -458.592517483611346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1233 %
Double Excitation Contribution : 4.8767 %
||T1||/||T2|| : 4.4165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.972538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.086369 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.051915 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068801 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.051915 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068801 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.044621 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.044621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195062
Printed all double excitations greater than 0.044167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7929 %
Double Excitation Contribution : 4.2071 %
||T1||/||T2|| : 4.7717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.889606 |
| 2 2 | 1 2 | 44 | | 0.238033 |
| 3 3 | 1 2 | 50 | | 0.238033 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.078627 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.041837 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.041837 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047259 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.045366 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.045366 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047259 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.045366 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.045366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.195748
Printed all double excitations greater than 0.041022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6138 %
Double Excitation Contribution : 2.3862 %
||T1||/||T2|| : 6.3959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.696532 |
| 3 3 | 1 2 | 50 | | -0.696532 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | 0.007490 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.006927 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | 0.010881 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | -0.012541 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | -0.007490 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.006927 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | -0.010881 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | 0.012541 |
| 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | -0.026230 |
| 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | -0.017187 |
| 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | 0.016410 |
| 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | 0.026230 |
| 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | 0.017187 |
| 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | -0.016410 |
| 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | -0.011845 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | 0.010392 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | 0.018658 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | 0.009560 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | -0.021194 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | -0.007016 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | -0.014256 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | 1713 | -0.006601 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | 0.016508 |
| 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | -0.007337 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | 0.011847 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | -0.017357 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.012274 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.007348 |
| 1 2 2 1 | 3 2 2 5 | 26 14 | 1717 | 0.008107 |
| 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | 0.007937 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | 0.009537 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.029018 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | 0.020439 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.014484 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.027828 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.027660 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028349 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.018915 |
| 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.017624 |
| 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | -0.013917 |
| 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | 0.013169 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | 0.023776 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.012922 |
| 4 1 3 2 | 1 3 2 2 | 33 26 | 1932 | -0.007615 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | -0.009122 |
| 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | -0.012964 |
| 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | 0.011845 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | -0.010392 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | -0.018658 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | -0.009560 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | 0.021194 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | 0.007016 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.029018 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | -0.020439 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | 0.014256 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | 2327 | 0.006601 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | 0.016508 |
| 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | 0.007337 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | -0.011847 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | -0.017357 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.012274 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.007348 |
| 1 3 3 1 | 3 2 2 5 | 28 14 | 2331 | -0.008107 |
| 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | 0.007937 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | -0.009537 |
| 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | 0.012964 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.012922 |
| 1 4 3 2 | 3 1 2 2 | 28 17 | 2334 | 0.007615 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | 0.009122 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.014484 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.027828 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.027660 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028349 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.018915 |
| 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.017624 |
| 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | 0.013917 |
| 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | -0.013169 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | 0.023776 |
| 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | 0.020965 |
| 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | -0.018185 |
| 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | -0.020965 |
| 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | 0.018185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.197599
Printed all double excitations greater than 0.006179
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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 0.5942660699 16.1708023503
2 0.7280563458 19.8114209529
3 0.7736627644 21.0524347323
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.840291787806393
@@ 1 2 -458.706501511849979
@@ 1 3 -458.660895093235695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6738 %
Double Excitation Contribution (+/-): 0.2209 % / 1.1053 %
||T1||/||T2|| : 8.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.982144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.038031 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026911 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034071 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026911 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198669
Printed all double excitations greater than 0.023033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3662 %
Double Excitation Contribution (+/-): 0.1046 % / 0.5292 %
||T1||/||T2|| : 12.5211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.843273 |
| 2 2 | 1 2 | 44 | | -0.338669 |
| 3 3 | 1 2 | 50 | | -0.338668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018481 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.018200 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.016908 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.018200 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.016908 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016175 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016175 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016175 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.015922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4171 %
Double Excitation Contribution (+/-): 0.1125 % / 0.4704 %
||T1||/||T2|| : 13.0596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.466302 |
| 2 2 | 1 2 | 44 | | 0.602338 |
| 3 3 | 1 2 | 50 | | 0.602348 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005552 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004123 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009762 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.007745 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003340 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003826 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.011587 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003313 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005377 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003260 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006381 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007249 |
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003076 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003822 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003545 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.003559 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005428 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.004956 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.003700 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.009986 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006135 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.012427 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003801 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.007205 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006236 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004764 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003646 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006146 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004342 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003663 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005377 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003260 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006381 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007249 |
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003076 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003822 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003545 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.003559 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005428 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.004956 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.003700 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.009987 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006135 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.012427 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003801 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.007205 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006236 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004764 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003646 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006146 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004342 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003663 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003452 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011573 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003982 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003982 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005869 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003452 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003145 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007107 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004722 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.009808 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.007896 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005108 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.011738 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005106 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005732 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007816 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.005805 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.010806 |
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | -0.003200 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004097 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.006533 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.011915 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005333 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.004393 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003822 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.011738 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004764 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.010806 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003646 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.004393 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.004607 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004931 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.009239 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003982 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004931 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.009239 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010348 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003982 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003145 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007107 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004722 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.009808 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003822 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.011738 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004764 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.010806 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003646 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.004393 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.007896 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005108 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.011738 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005106 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005732 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007816 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.005805 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.010806 |
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | -0.003200 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004097 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.006533 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.011915 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005333 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.004393 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004931 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.009239 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003982 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.004608 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004931 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.009239 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003982 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003054
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.4243696454 11.5476854682
2 0.6366686049 17.3246340228
3 0.8746371820 23.8000884048
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.010188212273249
@@ 2 2 -458.797889252765344
@@ 2 3 -458.559920675639773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1677 %
Double Excitation Contribution : 2.8323 %
||T1||/||T2|| : 5.8572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.983476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.034066 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.074688 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037201 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.052797 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.036397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5502 %
Double Excitation Contribution : 2.4498 %
||T1||/||T2|| : 6.3102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.974028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041787 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.031442 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.051043 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.045793 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.032626 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.032626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2420 %
Double Excitation Contribution : 3.7580 %
||T1||/||T2|| : 5.0606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.966072 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.051714 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.057481 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.046217 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.042860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196206
Printed all double excitations greater than 0.038771
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.4107811691 11.1779242174
2 0.5848191230 15.9137378499
3 0.8434827109 22.9523321199
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.023776688623457
@@ 2 2 -458.849738734659240
@@ 2 3 -458.591075146814092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2023 %
Double Excitation Contribution (+/-): 0.1700 % / 0.6278 %
||T1||/||T2|| : 11.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.991145 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030946 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019067 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4935 %
Double Excitation Contribution (+/-): 0.0711 % / 0.4354 %
||T1||/||T2|| : 14.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020227 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015023 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.016856 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.016856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0891 %
Double Excitation Contribution (+/-): 0.1340 % / 0.7769 %
||T1||/||T2|| : 10.4298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.962826 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029288 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.023328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019088
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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 0.4243696454 11.5476854682
2 0.6366686049 17.3246340228
3 0.8746371820 23.8000884048
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.010188212273249
@@ 3 2 -458.797889252765344
@@ 3 3 -458.559920675639773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1677 %
Double Excitation Contribution : 2.8323 %
||T1||/||T2|| : 5.8572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.983476 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.036397 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.034066 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.052797 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.074688 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5502 %
Double Excitation Contribution : 2.4498 %
||T1||/||T2|| : 6.3102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.974028 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.031442 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.032626 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041787 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.051043 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.045793 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.032626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197535
Printed all double excitations greater than 0.031304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2420 %
Double Excitation Contribution : 3.7580 %
||T1||/||T2|| : 5.0606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.966072 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.046217 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.042860 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.051714 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.057481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196206
Printed all double excitations greater than 0.038771
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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 0.4107811691 11.1779242174
2 0.5848191230 15.9137378499
3 0.8434827109 22.9523321199
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.023776688623457
@@ 3 2 -458.849738734659240
@@ 3 3 -458.591075146814092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2023 %
Double Excitation Contribution (+/-): 0.1700 % / 0.6278 %
||T1||/||T2|| : 11.1515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.991145 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027165 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030946 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4935 %
Double Excitation Contribution (+/-): 0.0711 % / 0.4354 %
||T1||/||T2|| : 14.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972272 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015023 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.016856 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020227 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.016856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0891 %
Double Excitation Contribution (+/-): 0.1340 % / 0.7769 %
||T1||/||T2|| : 10.4298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.962826 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.029288 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.023328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019088
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
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 0.8405793171 22.8733267558
2 0.8420396168 22.9130635327
3 0.9413399810 25.6151638959
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.593978540610237
@@ 4 2 -458.592518240883919
@@ 4 3 -458.493217876654796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3276 %
Double Excitation Contribution : 2.6724 %
||T1||/||T2|| : 6.0349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693849 |
| 3 2 | 1 2 | 9 | | 0.693849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007390 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019872 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007390 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.009881 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009881 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023265 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007359 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.019872 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023265 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007359 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015051 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007690 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030134 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030134 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006552 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012320 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021510 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021510 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014233 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007905 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.007804 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010635 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030134 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021510 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006552 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014233 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015051 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012320 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007905 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007690 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.007804 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030134 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021510 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010635 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029300 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018649 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024584 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014399 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007033 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029300 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029300 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014399 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018649 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.006796 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018649 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007033 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029300 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018649 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024584 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.006796 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024584 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024584 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.021389 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019023 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.021389 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022555 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011946 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007286 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013559 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011512 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011615 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019023 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022555 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007906 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006919 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008245 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013559 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.021389 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019023 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.021389 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022555 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007906 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011512 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011615 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019023 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022555 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011946 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007286 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008245 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013559 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006919 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.006539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2718 %
Double Excitation Contribution : 2.7282 %
||T1||/||T2|| : 5.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.695311 |
| 3 2 | 1 2 | 9 | | 0.695310 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | 307 | -0.023650 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.010375 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.018625 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.010375 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009541 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009541 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021157 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007002 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.018625 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.021157 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007002 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014232 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.028967 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.016480 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007324 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011824 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020401 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.017326 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.012255 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007337 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008092 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.009521 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.007921 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.016480 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.017326 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.007921 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.007324 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.012255 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.014232 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.011824 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | -0.007337 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.008092 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.028968 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020401 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.009521 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.028302 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018882 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.023735 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | 561 | 0.026292 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.028957 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.027763 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.027617 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012900 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.028302 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.027763 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.017594 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.018882 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.027617 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | 917 | -0.010923 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.007603 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | 919 | -0.013896 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.012900 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007603 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | 951 | 0.025884 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.009106 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | -0.017594 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | 983 | -0.013896 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.009106 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | 985 | 0.008242 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.023735 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.020926 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.032047 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010902 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.006914 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014629 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010863 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012521 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018154 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.020312 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.009143 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008640 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.018133 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007480 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007480 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.020926 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.020312 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.009143 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010863 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.012521 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.018154 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.032047 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.010902 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | 0.006914 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008640 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.018133 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.014629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.006607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4252 %
Double Excitation Contribution : 2.5748 %
||T1||/||T2|| : 6.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694741 |
| 3 2 | 2 2 | 10 | | -0.694741 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012861 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012861 |
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.009022 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.009022 |
| 3 2 1 1 | 3 2 5 5 | 15 14 | 444 | 0.006628 |
| 3 2 1 1 | 2 3 5 5 | 14 15 | 476 | -0.006628 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016376 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | 0.014355 |
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.032012 |
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.009004 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032012 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012099 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.024376 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | 0.029969 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.029969 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032012 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | 0.029969 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016376 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012099 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | -0.014355 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.024376 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.032012 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | 0.029969 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.009004 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.009804 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.017431 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007161 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013633 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.009804 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.009804 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.017431 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.017431 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.009804 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.017431 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007161 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013633 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007161 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007161 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013633 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013633 |
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | 0.022826 |
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | -0.023294 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010403 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.022626 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.013950 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | 0.011548 |
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | -0.022826 |
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | -0.006862 |
| 4 1 1 1 | 1 7 2 4 | 2 31 | 1601 | 0.006501 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.007770 |
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014831 |
| 4 1 1 1 | 1 1 2 5 | 2 33 | 1635 | -0.006726 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.011959 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.009748 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.007755 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010403 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.009553 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.008507 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.019870 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | 0.023294 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.006571 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.007770 |
| 3 1 2 1 | 2 7 2 4 | 10 31 | 1609 | -0.006561 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.012951 |
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | -0.013219 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020229 |
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | -0.022826 |
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | 0.023294 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | 1595 | -0.006765 |
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | 0.007664 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010403 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.009553 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009748 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.007755 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010403 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.022626 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | 1907 | 0.006765 |
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | -0.007664 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.013950 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | -0.011548 |
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | -0.022826 |
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | 0.006862 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.006571 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.007770 |
| 3 3 2 3 | 2 3 2 1 | 10 49 | 1915 | 0.006561 |
| 3 3 2 3 | 3 2 1 2 | 8 51 | 1947 | 0.006726 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020229 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.008507 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.019870 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | 0.023294 |
| 2 3 3 3 | 3 3 1 1 | 14 49 | 1919 | -0.006501 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.007770 |
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014831 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.012951 |
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | 0.013219 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.011959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197408
Printed all double excitations greater than 0.006418
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
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 0.8058132903 21.9272950437
2 0.8415240422 22.8990340338
3 0.9010764559 24.5195376443
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.628744567384899
@@ 4 2 -458.593033815498529
@@ 4 3 -458.533481401773145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4032 %
Double Excitation Contribution (+/-): 0.0926 % / 0.5042 %
||T1||/||T2|| : 12.9054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699523 |
| 3 2 | 1 2 | 9 | | 0.699523 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003460 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009422 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003460 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004789 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004534 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004789 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010819 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003552 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004534 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009422 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010819 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003552 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003439 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008821 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006153 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007455 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006375 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005064 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014729 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003315 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003500 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006228 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005160 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007849 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003948 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004671 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010748 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006685 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003246 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003964 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003867 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004978 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005064 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014729 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003500 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004671 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010748 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003439 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003315 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006685 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.008821 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006228 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003246 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006153 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005160 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003964 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007455 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007849 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003867 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006375 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004978 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003948 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007128 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003518 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004618 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004824 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007378 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003854 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.014343 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007128 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007378 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009441 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003575 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003854 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003518 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012514 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.014343 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009441 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007684 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012103 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004618 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003575 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008986 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012103 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004824 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003913 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004366 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.010871 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011922 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003693 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003673 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004315 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003613 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005543 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006167 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006648 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009525 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005856 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004849 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004441 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006545 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003230 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003898 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006639 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003871 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003134 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004062 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003127 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005281 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003871 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003134 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004062 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003127 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003913 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004366 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.010871 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005856 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004849 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005543 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006167 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006648 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009525 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011922 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003693 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003673 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005281 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004315 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003898 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006639 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004441 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006545 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003230 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.003090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1556 %
Double Excitation Contribution (+/-): 0.1224 % / 0.7220 %
||T1||/||T2|| : 10.8362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700821 |
| 3 2 | 1 2 | 9 | | -0.700821 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.018959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199154
Printed all double excitations greater than 0.018379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4875 %
Double Excitation Contribution (+/-): 0.0644 % / 0.4481 %
||T1||/||T2|| : 13.9333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.696193 |
| 3 2 | 2 2 | 10 | | 0.696193 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016482 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199487
Printed all double excitations greater than 0.014317
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster RSTAR energy : -459.4345578576812272
Iter. 1: Coupled cluster CC3 energy : -459.4366073625948275
Iter. 2: Coupled cluster CC3 energy : -459.4367326331586696
Iter. 3: Coupled cluster CC3 energy : -459.4367513016597400
Iter. 4: Coupled cluster CC3 energy : -459.4367511044861203
Iter. 5: Coupled cluster CC3 energy : -459.4367512463309708
Iter. 6: Coupled cluster CC3 energy : -459.4367512477419950
CC3 energy converged to within 0.10D-07 is -459.436751247742
Final 2-norm of the CC vector function: 1.25400555D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.2680295310
Total RSTAR energy: -459.4345578577
Total CC3 energy: -459.4367512477
+--------------------------------------------+
! 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: 2705
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= 0.842040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6064521271 16.5024018347
2 0.8133053103 22.1311632784
3 0.8398390126 22.8531820464
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.830299120671953
@@ 1 2 -458.623445937446945
@@ 1 3 -458.596912235140280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4995 %
Double Excitation Contribution : 5.5005 %
||T1||/||T2|| : 4.1449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091920 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.056749 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073261 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.056749 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073261 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047297 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4523 %
Double Excitation Contribution : 4.5477 %
||T1||/||T2|| : 4.5814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.886083 |
| 2 2 | 1 2 | 44 | | 0.241545 |
| 3 3 | 1 2 | 50 | | 0.241545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.082036 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043443 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043443 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049068 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.047063 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.047063 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049068 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.047063 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.047063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2953 %
Double Excitation Contribution : 2.7047 %
||T1||/||T2|| : 5.9977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.695326 |
| 3 3 | 1 2 | 50 | | -0.695326 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.035354 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.033033 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.035354 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.033033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032892
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= 0.839839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606452 16.502409
2 0.813306 22.131190
3 0.839841 22.853232
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.596910405235519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4995 %
Double Excitation Contribution : 5.5005 %
||T1||/||T2|| : 4.1449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969326 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091920 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.056749 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073261 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.056749 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073261 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047297 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4523 %
Double Excitation Contribution : 4.5477 %
||T1||/||T2|| : 4.5814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.886083 |
| 2 2 | 1 2 | 44 | | 0.241546 |
| 3 3 | 1 2 | 50 | | 0.241546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.082036 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043443 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043443 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049068 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.047063 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.047063 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049068 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.047063 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.047063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2953 %
Double Excitation Contribution : 2.7047 %
||T1||/||T2|| : 5.9977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 44 | | 0.695326 |
| 3 3 | 1 2 | 50 | | -0.695326 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.035354 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.033033 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.035354 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.033033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032892
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= 0.813306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606467 16.502801
2 0.813322 22.131617
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.623429264434378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5052 %
Double Excitation Contribution : 5.4948 %
||T1||/||T2|| : 4.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091868 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.056700 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.073223 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.056700 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.073223 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047276 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.194428
Printed all double excitations greater than 0.046882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4549 %
Double Excitation Contribution : 4.5451 %
||T1||/||T2|| : 4.5828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.886105 |
| 2 2 | 1 2 | 44 | | 0.241534 |
| 3 3 | 1 2 | 50 | | 0.241534 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.082013 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043429 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043429 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.049053 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.047050 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.047050 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.049053 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.047050 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.047050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042639
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606557 16.505264
Converged root to diff. -0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.830193954330127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5479 %
Double Excitation Contribution : 5.4521 %
||T1||/||T2|| : 4.1643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.969574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091531 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.056353 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.072940 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.056353 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.072940 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | -0.047100 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.047100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194472
Printed all double excitations greater than 0.046699
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5358
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= 0.773663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5936140908 16.1530610970
2 0.7270441502 19.7838777092
3 0.7724451515 21.0193017975
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.843137156950434
@@ 1 2 -458.709707097524529
@@ 1 3 -458.664306096282417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5067 %
Double Excitation Contribution (+/-): 0.2489 % / 1.2444 %
||T1||/||T2|| : 8.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.981199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.040542 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.029277 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036247 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.029277 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3306 %
Double Excitation Contribution (+/-): 0.1096 % / 0.5598 %
||T1||/||T2|| : 12.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.838269 |
| 2 2 | 1 2 | 44 | | -0.344865 |
| 3 3 | 1 2 | 50 | | -0.344865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019089 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.018623 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017437 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.018623 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017437 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016586 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016586 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016586 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3762 %
Double Excitation Contribution (+/-): 0.1180 % / 0.5058 %
||T1||/||T2|| : 12.6214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.471194 |
| 2 2 | 1 2 | 44 | | 0.600507 |
| 3 3 | 1 2 | 50 | | 0.600512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005797 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004327 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010122 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008019 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003374 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003922 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012101 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003396 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005524 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003399 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006593 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007509 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003736 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003970 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.004019 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005660 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005204 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004157 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.010416 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006445 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013113 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003840 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.007511 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006504 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004710 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003713 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006303 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004366 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003792 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005524 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003399 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006593 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007509 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003736 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003970 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.004019 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005660 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005204 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004157 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.010416 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006445 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013113 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003840 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.007511 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006504 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004710 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003713 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006303 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004366 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003792 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003414 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011785 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004046 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004046 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006119 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003414 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003214 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007242 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004867 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010061 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008065 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005198 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.011924 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005245 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005995 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008319 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.005949 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.011017 |
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | -0.003292 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004073 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007160 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.012447 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005581 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.004431 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003736 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.011924 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004710 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.011017 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003713 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.004431 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.005135 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.005415 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.009681 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004214 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.005415 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.009681 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010526 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004214 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003214 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007242 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004867 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010061 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003736 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.011924 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004710 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.011017 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003713 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.004431 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008065 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005198 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.011924 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005245 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005995 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008319 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.005949 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.011017 |
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | -0.003292 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004073 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007160 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.012447 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005581 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.004431 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.005416 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.009681 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004214 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.005135 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.005415 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.009681 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004214 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.003159
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= 0.772445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593613 16.153038
2 0.727044 19.783887
3 0.772446 21.019313
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 -458.664305697294310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5067 %
Double Excitation Contribution (+/-): 0.2489 % / 1.2444 %
||T1||/||T2|| : 8.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.981199 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.040542 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.029277 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036247 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.029277 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3306 %
Double Excitation Contribution (+/-): 0.1096 % / 0.5598 %
||T1||/||T2|| : 12.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.838271 |
| 2 2 | 1 2 | 44 | | -0.344862 |
| 3 3 | 1 2 | 50 | | -0.344862 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019089 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.018623 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017437 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.018623 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017437 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016586 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016586 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016586 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3762 %
Double Excitation Contribution (+/-): 0.1180 % / 0.5058 %
||T1||/||T2|| : 12.6215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.471191 |
| 2 2 | 1 2 | 44 | | 0.600508 |
| 3 3 | 1 2 | 50 | | 0.600513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005797 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.004327 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.010122 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.008019 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.003374 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003921 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012101 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003396 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005524 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003399 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006593 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.007509 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003736 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003970 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | 0.004019 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005660 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005204 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004157 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.010416 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006445 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.013113 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003840 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.007511 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006504 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004710 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003713 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006303 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004366 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003792 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005524 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003399 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006593 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.007509 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003736 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003970 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | 0.004019 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005660 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005204 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004157 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.010416 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006445 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.013113 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003840 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.007511 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006504 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004710 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003713 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006303 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004366 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003792 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003414 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011785 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004046 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004046 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006119 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003414 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003214 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007242 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004867 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.010061 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008065 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005198 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.011924 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005245 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005995 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.008319 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.005949 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.011017 |
| 1 2 2 1 | 5 1 2 5 | 28 13 | (-) 1769 | -0.003292 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004073 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.007160 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.012447 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005581 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.004431 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003736 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.011924 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004710 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.011017 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003713 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.004431 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.005135 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.005415 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.009681 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004214 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.005415 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.009681 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010526 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004214 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003214 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007242 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004867 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.010061 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003736 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.011924 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004710 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.011017 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003713 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.004431 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008065 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005198 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.011924 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005245 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005995 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.008319 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.005949 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.011017 |
| 1 3 3 1 | 5 1 2 5 | 30 13 | (-) 2387 | -0.003292 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004073 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.007160 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.012447 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005581 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.004431 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.005416 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.009681 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004214 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.005135 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.005415 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.009681 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004214 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.003159
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= 0.727044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593629 16.153458
2 0.727058 19.784247
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.709693508262433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5091 %
Double Excitation Contribution (+/-): 0.2484 % / 1.2425 %
||T1||/||T2|| : 8.1285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.981214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.040511 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.029241 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036222 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.029241 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3307 %
Double Excitation Contribution (+/-): 0.1096 % / 0.5597 %
||T1||/||T2|| : 12.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 34 | | 0.838271 |
| 2 2 | 1 2 | 44 | | -0.344864 |
| 3 3 | 1 2 | 50 | | -0.344864 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019088 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.018623 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017436 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.018623 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017436 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016586 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016586 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016586 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016363
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.593677 16.154782
Converged root to diff. -0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.843073917977335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5165 %
Double Excitation Contribution (+/-): 0.2472 % / 1.2363 %
||T1||/||T2|| : 8.1491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 33 | | 0.981254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.040409 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.029127 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.036133 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.029127 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.036133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024360
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.874637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4234231314 11.5219295124
2 0.6347136122 17.2714359638
3 0.8733367510 23.7647018753
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.013328116323009
@@ 2 2 -458.802037635579893
@@ 2 3 -458.563414496771486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8850 %
Double Excitation Contribution : 3.1150 %
||T1||/||T2|| : 5.5769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.982035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036584 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.079109 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038879 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.057043 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4029 %
Double Excitation Contribution : 2.5971 %
||T1||/||T2|| : 6.1240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042795 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032272 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.053173 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.047894 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033095 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.032231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9226 %
Double Excitation Contribution : 4.0774 %
||T1||/||T2|| : 4.8503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.963987 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.040984 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054394 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.059719 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.047844 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195880
Printed all double excitations greater than 0.040385
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= 0.873337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423424 11.521941
2 0.634715 17.271465
3 0.873337 23.764717
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.563413923244752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8850 %
Double Excitation Contribution : 3.1150 %
||T1||/||T2|| : 5.5769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.982035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036584 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.079109 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038879 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.057043 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4029 %
Double Excitation Contribution : 2.5971 %
||T1||/||T2|| : 6.1240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973350 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042795 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032272 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.053173 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.047894 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033095 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.032231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9226 %
Double Excitation Contribution : 4.0774 %
||T1||/||T2|| : 4.8503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.963987 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.040984 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054394 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.059719 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.047844 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195880
Printed all double excitations greater than 0.040385
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= 0.634715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423541 11.525125
2 0.634906 17.276669
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= 0.634906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423541 11.525123
2 0.634906 17.276665
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.801845453691556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9075 %
Double Excitation Contribution : 3.0925 %
||T1||/||T2|| : 5.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.982151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036401 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.078739 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038760 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.056678 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4133 %
Double Excitation Contribution : 2.5867 %
||T1||/||T2|| : 6.1367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.973403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042727 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | 710 | -0.032218 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.053032 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.047721 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033063 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032167
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.423541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423634 11.527664
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.013117395131417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9245 %
Double Excitation Contribution : 3.0755 %
||T1||/||T2|| : 5.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.982237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036270 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.078457 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038675 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.056405 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035074
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.843483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4099624251 11.1556450613
2 0.5833272816 15.8731427791
3 0.8425502969 22.9269598458
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.026788822632568
@@ 2 2 -458.853423966167782
@@ 2 3 -458.594200950820323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1213 %
Double Excitation Contribution (+/-): 0.1879 % / 0.6908 %
||T1||/||T2|| : 10.6208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990731 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032787 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020763 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.029294 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
||T1||/||T2|| : 13.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020991 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015414 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017099 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0071 %
Double Excitation Contribution (+/-): 0.1452 % / 0.8477 %
||T1||/||T2|| : 9.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.961929 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.020455 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030697 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.024289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019928
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= 0.842550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409962 11.155642
2 0.583328 15.873157
3 0.842550 22.926960
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.594200931452974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1213 %
Double Excitation Contribution (+/-): 0.1879 % / 0.6908 %
||T1||/||T2|| : 10.6208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990731 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032787 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020763 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.029294 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
||T1||/||T2|| : 13.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020991 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015414 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017099 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0071 %
Double Excitation Contribution (+/-): 0.1452 % / 0.8477 %
||T1||/||T2|| : 9.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 2 | 26 | | 0.961930 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.020455 |
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030697 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.024289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019928
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= 0.583328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410077 11.158764
2 0.583508 15.878056
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= 0.583508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410077 11.158765
2 0.583508 15.878053
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.853243510763491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1281 %
Double Excitation Contribution (+/-): 0.1864 % / 0.6855 %
||T1||/||T2|| : 10.6628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990766 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032623 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020601 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.029103 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4698 %
Double Excitation Contribution (+/-): 0.0732 % / 0.4570 %
||T1||/||T2|| : 13.6973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 25 | | 0.972255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020938 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.015389 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017080 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014563
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410148 11.160682
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.026603724406812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1320 %
Double Excitation Contribution (+/-): 0.1855 % / 0.6825 %
||T1||/||T2|| : 10.6865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 24 | | 0.990787 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032536 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020518 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.029004 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018634
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2310
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= 0.874637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4234231314 11.5219295124
2 0.6347136122 17.2714359638
3 0.8733367510 23.7647018753
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.013328116323009
@@ 3 2 -458.802037635579893
@@ 3 3 -458.563414496771486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8850 %
Double Excitation Contribution : 3.1150 %
||T1||/||T2|| : 5.5769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.982035 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038867 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036584 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.057043 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.079109 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4029 %
Double Excitation Contribution : 2.5971 %
||T1||/||T2|| : 6.1240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973350 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032272 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033095 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042795 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.053173 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.047894 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.032231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9226 %
Double Excitation Contribution : 4.0774 %
||T1||/||T2|| : 4.8503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.963987 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.047844 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043800 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.040984 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054394 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.059719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195880
Printed all double excitations greater than 0.040385
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= 0.873337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423424 11.521941
2 0.634715 17.271465
3 0.873337 23.764717
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.563413923244752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8850 %
Double Excitation Contribution : 3.1150 %
||T1||/||T2|| : 5.5769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.982035 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038867 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036584 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.057043 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.079109 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4029 %
Double Excitation Contribution : 2.5971 %
||T1||/||T2|| : 6.1240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973350 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032272 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033095 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042795 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.053173 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.047894 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.032231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9226 %
Double Excitation Contribution : 4.0774 %
||T1||/||T2|| : 4.8503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.963987 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.047844 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043800 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.040984 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054394 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.059719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195880
Printed all double excitations greater than 0.040385
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= 0.634715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423541 11.525125
2 0.634906 17.276669
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= 0.634906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423541 11.525123
2 0.634906 17.276665
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.801845453691556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9075 %
Double Excitation Contribution : 3.0925 %
||T1||/||T2|| : 5.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.982151 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038669 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036401 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.056678 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.078739 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4133 %
Double Excitation Contribution : 2.5867 %
||T1||/||T2|| : 6.1367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.973403 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | 710 | -0.032218 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033063 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042727 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.053032 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.047721 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197396
Printed all double excitations greater than 0.032167
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.423541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.423634 11.527664
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.013117395131417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9245 %
Double Excitation Contribution : 3.0755 %
||T1||/||T2|| : 5.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.982237 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038518 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036270 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.056405 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.078457 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196900
Printed all double excitations greater than 0.035074
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4587
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= 0.843483
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4099624251 11.1556450613
2 0.5833272816 15.8731427791
3 0.8425502969 22.9269598458
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.026788822632568
@@ 3 2 -458.853423966167782
@@ 3 3 -458.594200950820323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1213 %
Double Excitation Contribution (+/-): 0.1879 % / 0.6908 %
||T1||/||T2|| : 10.6208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990731 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.029294 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032787 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018923 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
||T1||/||T2|| : 13.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972240 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015414 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017099 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020991 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0071 %
Double Excitation Contribution (+/-): 0.1452 % / 0.8477 %
||T1||/||T2|| : 9.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.961929 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.020455 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030697 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.024289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019928
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= 0.842550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409962 11.155642
2 0.583328 15.873157
3 0.842550 22.926960
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.594200931452917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1213 %
Double Excitation Contribution (+/-): 0.1879 % / 0.6908 %
||T1||/||T2|| : 10.6208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990731 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.029294 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032787 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018923 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
||T1||/||T2|| : 13.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972240 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015414 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017099 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020991 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0071 %
Double Excitation Contribution (+/-): 0.1452 % / 0.8477 %
||T1||/||T2|| : 9.9860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 2 | 28 | | 0.961930 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.020455 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030697 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.024289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019928
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= 0.583328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410077 11.158764
2 0.583508 15.878056
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= 0.583508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410077 11.158765
2 0.583508 15.878053
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.853243510763491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1281 %
Double Excitation Contribution (+/-): 0.1864 % / 0.6855 %
||T1||/||T2|| : 10.6628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990766 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.029103 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032623 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018822 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199126
Printed all double excitations greater than 0.018675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4698 %
Double Excitation Contribution (+/-): 0.0732 % / 0.4570 %
||T1||/||T2|| : 13.6973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 27 | | 0.972255 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.015389 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017080 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020938 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014563
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410148 11.160682
Converged root to diff. -0.000070 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.026603724406812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1320 %
Double Excitation Contribution (+/-): 0.1855 % / 0.6825 %
||T1||/||T2|| : 10.6865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 26 | | 0.990787 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.029004 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032536 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018765 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018634
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1990
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.941340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8385447082 22.8179622333
2 0.8397420945 22.8505447707
3 0.9394606188 25.5640238495
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.598206539496232
@@ 4 2 -458.597009153243562
@@ 4 3 -458.497290628899179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1643 %
Double Excitation Contribution : 2.8357 %
||T1||/||T2|| : 5.8536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693108 |
| 3 2 | 1 2 | 9 | | 0.693108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007658 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020173 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007658 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010299 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010299 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023862 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007296 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020173 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023862 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007296 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015464 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007942 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030628 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030628 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007069 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012855 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021902 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021902 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014593 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008150 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008011 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010775 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030628 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021902 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007069 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014593 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015464 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012855 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008150 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007942 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008011 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030628 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021902 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010775 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029846 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019717 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024951 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018105 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007827 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029846 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029846 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018105 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019717 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007258 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019717 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007827 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029846 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019717 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024951 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007258 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024951 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024951 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022024 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019718 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022024 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023176 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012260 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007675 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014072 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011895 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011992 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019718 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023176 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008357 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007339 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008587 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014072 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022024 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019718 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006832 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006832 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022024 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023176 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008357 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011895 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011992 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019718 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023176 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012260 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007675 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008587 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014072 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007339 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197144
Printed all double excitations greater than 0.006736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8827 %
Double Excitation Contribution : 3.1173 %
||T1||/||T2|| : 5.5749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693850 |
| 3 2 | 1 2 | 9 | | 0.693850 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.043371 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.035558 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.035558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3125 %
Double Excitation Contribution : 2.6875 %
||T1||/||T2|| : 6.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694050 |
| 3 2 | 2 2 | 10 | | -0.694050 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012958 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012958 |
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008962 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008962 |
| 3 2 1 1 | 3 2 5 5 | 15 14 | 444 | 0.006691 |
| 3 2 1 1 | 2 3 5 5 | 14 15 | 476 | -0.006691 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016920 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | 0.014653 |
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.032575 |
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.009268 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032575 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012506 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.025044 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | 0.030647 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.030647 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032575 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | 0.030647 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016920 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012506 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | -0.014653 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.025044 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.032575 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | 0.030647 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.009269 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.010332 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.017707 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007296 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013618 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.010332 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.010332 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.017707 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.017707 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.010332 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.017707 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007296 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013618 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007296 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007296 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013618 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013618 |
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | 0.023454 |
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | -0.024077 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010882 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.023051 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.014451 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | 0.011690 |
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | -0.023454 |
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | -0.007135 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.007740 |
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014988 |
| 4 1 1 1 | 1 1 2 5 | 2 33 | 1635 | -0.006761 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.012054 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.010533 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.007976 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010882 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.009731 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.008501 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.020160 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | 0.024077 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.006862 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.007740 |
| 3 1 2 1 | 2 7 2 4 | 10 31 | 1609 | -0.006595 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.013211 |
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | -0.013349 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020447 |
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | -0.023454 |
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | 0.024077 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | 1595 | -0.006800 |
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | 0.007835 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010882 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.009731 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010533 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.007976 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010882 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.023051 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | 1907 | 0.006800 |
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | -0.007835 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.014451 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | -0.011690 |
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | -0.023454 |
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | 0.007135 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.006862 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.007740 |
| 3 3 2 3 | 2 3 2 1 | 10 49 | 1915 | 0.006595 |
| 3 3 2 3 | 3 2 1 2 | 8 51 | 1947 | 0.006761 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020447 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.008501 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.020160 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | 0.024077 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.007740 |
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014988 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.013211 |
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | 0.013349 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.012054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.006557
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= 0.939461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838546 22.818000
2 0.839744 22.850594
3 0.939462 25.564063
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.497289192400672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1643 %
Double Excitation Contribution : 2.8357 %
||T1||/||T2|| : 5.8536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693108 |
| 3 2 | 1 2 | 9 | | 0.693108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007658 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020173 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007658 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010299 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010299 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023862 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007296 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020173 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023862 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007296 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015464 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007942 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030628 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030628 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007069 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012855 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021902 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021902 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014593 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008150 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008011 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010775 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030628 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021902 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007069 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014593 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015464 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012855 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008150 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007942 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008011 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030628 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021902 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010775 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029846 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019717 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024951 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018105 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007827 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029846 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029846 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018105 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019717 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007258 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019717 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007827 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029846 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019717 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024951 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007258 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024951 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024951 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022024 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019718 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022024 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023176 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012260 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007675 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014072 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011895 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011992 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019718 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023176 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008357 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007339 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008587 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014072 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022024 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019718 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006832 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006832 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022024 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023176 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008357 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011895 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011992 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019718 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023176 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012260 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007675 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008587 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014072 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007339 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197144
Printed all double excitations greater than 0.006736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8827 %
Double Excitation Contribution : 3.1173 %
||T1||/||T2|| : 5.5749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693850 |
| 3 2 | 1 2 | 9 | | 0.693850 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.043371 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.035558 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.035558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.035312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3125 %
Double Excitation Contribution : 2.6875 %
||T1||/||T2|| : 6.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.694051 |
| 3 2 | 2 2 | 10 | | -0.694051 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | -0.012958 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.012958 |
| 3 2 1 1 | 2 2 5 4 | 14 11 | 344 | -0.008962 |
| 3 2 1 1 | 2 2 4 5 | 11 14 | 440 | 0.008962 |
| 3 2 1 1 | 3 2 5 5 | 15 14 | 444 | 0.006691 |
| 3 2 1 1 | 2 3 5 5 | 14 15 | 476 | -0.006691 |
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.016920 |
| 1 2 3 1 | 1 2 2 4 | 26 11 | 356 | 0.014653 |
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.032575 |
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.009268 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032575 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.012506 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | -0.025044 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | 456 | 0.030647 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.030647 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032575 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | 0.030647 |
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.016920 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.012506 |
| 3 1 1 2 | 2 5 4 2 | 11 28 | 902 | -0.014653 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.025044 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.032575 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | 938 | 0.030647 |
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.009268 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | 0.010332 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | 0.017707 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | 0.007296 |
| 1 1 3 2 | 4 2 2 1 | 29 17 | 557 | -0.013618 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.010332 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.010332 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.017707 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | -0.017707 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | 0.010332 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | 0.017707 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | 0.007296 |
| 1 1 3 2 | 4 6 2 2 | 29 29 | 953 | -0.013618 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.007296 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.007296 |
| 1 1 3 2 | 2 8 2 2 | 27 31 | 1017 | -0.013618 |
| 1 1 3 2 | 8 8 2 2 | 33 31 | 1023 | 0.013618 |
| 4 1 1 1 | 1 5 3 2 | 3 13 | 1296 | 0.023454 |
| 4 1 1 1 | 1 8 4 2 | 4 16 | 1348 | -0.024077 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | 0.010882 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.023051 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.014451 |
| 4 1 1 1 | 1 6 2 4 | 2 30 | 1584 | 0.011690 |
| 4 1 1 1 | 1 6 3 4 | 3 30 | 1585 | -0.023454 |
| 4 1 1 1 | 1 6 4 4 | 4 30 | 1586 | -0.007135 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | -0.007740 |
| 4 1 1 1 | 1 7 4 4 | 4 31 | 1603 | -0.014988 |
| 4 1 1 1 | 1 1 2 5 | 2 33 | 1635 | -0.006761 |
| 4 1 1 1 | 1 2 4 5 | 4 34 | 1654 | -0.012054 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | -0.010533 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.007976 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | 0.010882 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.009731 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | -0.008501 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | -0.020160 |
| 3 1 2 1 | 3 6 2 4 | 11 30 | 1593 | 0.024077 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.006862 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | -0.007740 |
| 3 1 2 1 | 2 7 2 4 | 10 31 | 1609 | -0.006595 |
| 3 1 2 1 | 2 1 2 5 | 10 33 | 1643 | -0.013211 |
| 3 1 2 1 | 3 1 2 5 | 11 33 | 1644 | -0.013349 |
| 3 1 2 1 | 2 2 2 5 | 10 34 | 1660 | -0.020447 |
| 2 1 3 1 | 3 4 1 2 | 14 12 | 1290 | -0.023454 |
| 2 1 3 1 | 1 7 2 2 | 15 15 | 1342 | 0.024077 |
| 2 1 3 1 | 2 6 1 4 | 13 30 | 1595 | -0.006800 |
| 2 1 3 1 | 2 1 1 5 | 13 33 | 1646 | 0.007835 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.010882 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.009731 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.010533 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.007976 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.010882 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.023051 |
| 4 3 1 3 | 1 3 2 1 | 2 49 | 1907 | 0.006800 |
| 4 3 1 3 | 1 3 2 2 | 2 52 | 1958 | -0.007835 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.014451 |
| 3 3 2 3 | 3 2 1 1 | 8 48 | 1896 | -0.011690 |
| 3 3 2 3 | 1 2 2 1 | 9 48 | 1897 | -0.023454 |
| 3 3 2 3 | 2 2 2 1 | 10 48 | 1898 | 0.007135 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.006862 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.007740 |
| 3 3 2 3 | 2 3 2 1 | 10 49 | 1915 | 0.006595 |
| 3 3 2 3 | 3 2 1 2 | 8 51 | 1947 | 0.006761 |
| 3 3 2 3 | 2 3 2 2 | 10 52 | 1966 | 0.020447 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.008501 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | 0.020160 |
| 2 3 3 3 | 3 2 2 1 | 17 48 | 1905 | 0.024077 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.007740 |
| 2 3 3 3 | 2 3 2 1 | 16 49 | 1921 | 0.014988 |
| 2 3 3 3 | 2 2 2 2 | 16 51 | 1955 | 0.013211 |
| 2 3 3 3 | 3 2 2 2 | 17 51 | 1956 | 0.013349 |
| 2 3 3 3 | 2 3 2 2 | 16 52 | 1972 | 0.012054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.197294
Printed all double excitations greater than 0.006557
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= 0.839744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838624 22.820109
2 0.839841 22.853230
Converged root to diff. -0.000097 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.596910490980292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution : 2.8304 %
||T1||/||T2|| : 5.8592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693131 |
| 3 2 | 1 2 | 9 | | 0.693131 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007655 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020166 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007655 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010287 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010287 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023845 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007296 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020166 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023845 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007296 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015454 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007936 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030615 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030615 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007055 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012838 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021889 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021889 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014591 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008141 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008008 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010772 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030615 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021889 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007055 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014591 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015454 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012838 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008141 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007936 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008008 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030615 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021889 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010772 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029822 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019691 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024943 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.017934 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007801 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029822 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029822 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.017934 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019691 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007242 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019691 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007801 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029822 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019691 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024943 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007242 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024943 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024943 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022007 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019701 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022007 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023155 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012253 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007666 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014063 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011869 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011984 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019701 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023155 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008345 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007314 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008580 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014063 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022007 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019701 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006821 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006821 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022007 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023155 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008345 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011869 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011984 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019701 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023155 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012253 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007666 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008580 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014063 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007314 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.006730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9012 %
Double Excitation Contribution : 3.0988 %
||T1||/||T2|| : 5.5920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.693920 |
| 3 2 | 1 2 | 9 | | 0.693920 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.042512 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.035235 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.035235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035207
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.838624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.838624 22.820130
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 -458.598126871395436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution : 2.8304 %
||T1||/||T2|| : 5.8592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | -0.693131 |
| 3 2 | 1 2 | 9 | | 0.693131 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007655 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020166 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007655 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010287 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010287 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023845 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007296 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020166 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023845 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007296 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015454 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007936 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030615 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030615 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007055 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012838 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021889 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021889 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014591 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.008141 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008008 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010772 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030615 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021889 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.007055 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014591 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015454 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012838 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.008141 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007936 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008008 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030615 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021889 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010772 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029822 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019691 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024943 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.017934 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007801 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029822 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029822 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.017934 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019691 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007242 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019691 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007801 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029822 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019691 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.024943 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007242 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.024943 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.024943 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022007 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019701 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022007 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.023155 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012253 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007666 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014063 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.011869 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.011984 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019701 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.023155 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008345 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007314 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008580 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014063 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022007 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019701 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006821 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006821 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022007 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.023155 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008345 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.011869 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.011984 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019701 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.023155 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012253 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007666 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008580 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014063 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007314 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.006730
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3963
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.901076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8037941281 21.8723508446
2 0.8393556528 22.8400291565
3 0.8993991064 24.4738946414
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.632957119671516
@@ 4 2 -458.597395594965462
@@ 4 3 -458.537352141376005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3604 %
Double Excitation Contribution (+/-): 0.0955 % / 0.5442 %
||T1||/||T2|| : 12.4634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699291 |
| 3 2 | 1 2 | 9 | | 0.699291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003572 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009614 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003572 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004979 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004547 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004979 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011123 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003524 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004547 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009614 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011123 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003524 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003556 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009133 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006325 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007585 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006536 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.004975 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014971 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003427 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003567 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006589 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005281 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.008060 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003925 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004594 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010921 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007241 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003345 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004139 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003922 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005196 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004975 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014971 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003567 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004594 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010921 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003556 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003427 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007241 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009133 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006589 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003345 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006325 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005281 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004139 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007585 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008060 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003922 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006536 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005196 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003925 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007303 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003551 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004631 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004908 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009299 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004459 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015309 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007303 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009299 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009976 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003917 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004459 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003551 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012711 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015309 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009976 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007869 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012441 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004631 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003917 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009190 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012441 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004908 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003959 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004359 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011136 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012342 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003772 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003667 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004477 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003775 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005675 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006323 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006863 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009808 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005917 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005087 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004512 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003223 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006869 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003369 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003943 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006840 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003892 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003232 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004070 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003303 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005396 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003892 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003232 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004070 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003303 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003959 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004359 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011136 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005917 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005087 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005675 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006323 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006863 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009808 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012342 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003772 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003667 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005396 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004477 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003943 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006840 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004512 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003223 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006869 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003369 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9840 %
Double Excitation Contribution (+/-): 0.1488 % / 0.8672 %
||T1||/||T2|| : 9.8704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700108 |
| 3 2 | 1 2 | 9 | | -0.700108 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.032318 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4653 %
Double Excitation Contribution (+/-): 0.0671 % / 0.4676 %
||T1||/||T2|| : 13.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695927 |
| 3 2 | 2 2 | 10 | | 0.695927 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016711 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014624
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= 0.899399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803795 21.872377
2 0.839357 22.840055
3 0.899400 24.473921
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.537351166482040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3604 %
Double Excitation Contribution (+/-): 0.0955 % / 0.5442 %
||T1||/||T2|| : 12.4634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699291 |
| 3 2 | 1 2 | 9 | | 0.699291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003572 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009614 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003572 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004979 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004547 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004979 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011123 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003524 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004547 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009614 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011123 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003524 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003556 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009133 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006325 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007585 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006536 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.004975 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014971 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003427 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003567 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006589 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005281 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.008060 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003925 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004594 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010921 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007241 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003345 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004139 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003922 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005196 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004975 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014971 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003567 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004594 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010921 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003556 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003427 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007241 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009133 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006589 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003345 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006325 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005281 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004139 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007585 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008060 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003922 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006536 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005196 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003925 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007303 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003551 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004631 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004908 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009299 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004459 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015309 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007303 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009299 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009976 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003917 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004459 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003551 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012711 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015309 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009976 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007869 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012441 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004631 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003917 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009190 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012441 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004908 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003959 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004359 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011136 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012342 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003772 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003667 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004477 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003775 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005675 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006323 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006863 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009808 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005917 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005086 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004512 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003223 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006869 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003369 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003943 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006840 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003892 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003232 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004070 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003303 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005396 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003892 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003232 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004070 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003303 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003959 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004359 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011136 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005917 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005086 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005675 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006323 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006863 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009808 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012342 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003772 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003667 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005396 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004477 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003943 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006840 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004512 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003223 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006869 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003369 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9840 %
Double Excitation Contribution (+/-): 0.1488 % / 0.8672 %
||T1||/||T2|| : 9.8704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700108 |
| 3 2 | 1 2 | 9 | | -0.700108 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.032318 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4653 %
Double Excitation Contribution (+/-): 0.0671 % / 0.4676 %
||T1||/||T2|| : 13.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 16 | | 0.695927 |
| 3 2 | 2 2 | 10 | | 0.695927 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016711 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014624
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= 0.839357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803842 21.873664
2 0.839417 22.841692
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.597334496636165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3610 %
Double Excitation Contribution (+/-): 0.0954 % / 0.5435 %
||T1||/||T2|| : 12.4702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699294 |
| 3 2 | 1 2 | 9 | | 0.699294 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003570 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009608 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003570 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004976 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004543 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004976 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011118 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003525 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004543 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009608 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011118 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003525 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003553 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009127 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006323 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007580 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006534 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.004973 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014964 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003426 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003567 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006581 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005277 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.008056 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003927 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004592 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010918 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007233 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003344 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004136 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003922 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005192 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004973 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014964 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003567 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004592 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010918 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003553 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003426 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007233 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009127 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006581 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003344 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006323 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005277 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004136 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007580 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008056 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003922 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006534 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005192 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003927 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007308 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003549 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004631 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004906 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009287 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004456 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015286 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007308 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009287 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009967 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003915 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004456 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003549 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012711 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015286 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009967 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007865 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012436 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004631 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003915 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009184 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012436 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004906 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003957 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004355 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011132 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012336 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003771 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003669 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004475 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003775 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005670 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006321 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006862 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009806 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005915 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005084 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004516 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003217 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006866 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003368 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003942 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006839 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003892 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003231 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004068 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003301 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005393 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003892 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003231 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004068 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003301 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003957 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004355 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011132 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005915 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005084 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005670 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006321 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006862 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009806 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012336 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003771 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003669 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005393 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004475 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003942 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006839 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004516 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003217 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006866 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003368 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9903 %
Double Excitation Contribution (+/-): 0.1481 % / 0.8616 %
||T1||/||T2|| : 9.9015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.700138 |
| 3 2 | 1 2 | 9 | | -0.700138 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.031771 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020097
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.803842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803862 21.874191
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.632889500495480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3610 %
Double Excitation Contribution (+/-): 0.0954 % / 0.5435 %
||T1||/||T2|| : 12.4702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 15 | | 0.699294 |
| 3 2 | 1 2 | 9 | | 0.699294 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003570 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009608 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003570 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004976 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004543 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.004976 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.011118 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003525 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004543 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009608 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011118 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003525 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003553 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009127 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.006323 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007580 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006534 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.004973 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014964 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003426 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003567 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006581 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.005277 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.008056 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.003927 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004592 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010918 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007233 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | (-) 454 | -0.003344 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004136 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003922 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005192 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004973 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014964 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003567 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004592 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010918 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003553 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003426 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007233 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009127 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006581 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | (-) 872 | 0.003344 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006323 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005277 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004136 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007580 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008056 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003922 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006534 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005192 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.003927 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007308 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003549 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004631 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004906 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009287 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004456 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015286 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007308 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009287 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009967 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003915 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004456 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003549 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012711 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015286 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009967 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007865 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012436 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004631 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003915 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009184 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012436 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004906 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003957 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004355 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011132 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012336 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003771 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003669 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004475 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003775 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005670 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006321 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006862 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009806 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005915 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005084 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004516 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003217 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006866 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003368 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003942 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006839 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003892 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003231 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004068 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003301 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005393 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003892 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003231 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004068 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003301 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003957 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004355 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011132 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005915 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005084 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005670 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006321 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006862 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009806 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012336 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003771 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003669 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005393 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004475 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003942 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006839 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004516 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003217 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006866 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003368 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003197
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.2680295310
Total MP2 energy: -459.4204384441
Total CC2 energy: -459.4207894095
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6175041 | 16.80314 | 135526.480 | 97.02 |
| ^1A1 | 2 | 0.8250350 | 22.45034 | 181074.251 | 97.86 |
| ^1A1 | 3 | 0.8469393 | 23.04639 | 185881.696 | 98.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.6031489 | 16.41252 | 132375.882 | 99.13 |
| ^3A1 | 2 | 0.7325392 | 19.93341 | 160773.764 | 99.65 |
| ^3A1 | 3 | 0.7774332 | 21.15503 | 170626.859 | 99.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4275300 | 11.63368 | 93831.991 | 98.02 |
| ^1B1 | 2 | 0.6401840 | 17.42029 | 140504.136 | 98.57 |
| ^1B1 | 3 | 0.8837528 | 24.04814 | 193961.320 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4133302 | 11.24729 | 90715.489 | 99.39 |
| ^3B1 | 2 | 0.5869203 | 15.97091 | 128814.124 | 99.67 |
| ^3B1 | 3 | 0.8510932 | 23.15942 | 186793.371 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4275300 | 11.63368 | 93831.991 | 98.02 |
| ^1B2 | 2 | 0.6401840 | 17.42029 | 140504.136 | 98.57 |
| ^1B2 | 3 | 0.8837528 | 24.04814 | 193961.320 | 98.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4133302 | 11.24729 | 90715.489 | 99.39 |
| ^3B2 | 2 | 0.5869203 | 15.97091 | 128814.124 | 99.67 |
| ^3B2 | 3 | 0.8510932 | 23.15942 | 186793.371 | 99.50 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8464174 | 23.03219 | 185767.145 | 98.64 |
| ^1A2 | 2 | 0.8469393 | 23.04639 | 185881.681 | 98.61 |
| ^1A2 | 3 | 0.9471658 | 25.77369 | 207878.871 | 98.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8092904 | 22.02191 | 177618.717 | 99.64 |
| ^3A2 | 2 | 0.8486471 | 23.09286 | 186256.499 | 99.59 |
| ^3A2 | 3 | 0.9046168 | 24.61588 | 198540.441 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.8032853256
2 ^1A1 -458.5957544101
3 ^1A1 -458.5738500790
1 ^3A1 -458.8176405050
2 ^3A1 -458.6882502322
3 ^3A1 -458.6433562287
1 ^1B1 -458.9932593973
2 ^1B1 -458.7806054552
3 ^1B1 -458.5370366020
1 ^3B1 -459.0074592249
2 ^3B1 -458.8338690701
3 ^3B1 -458.5696961815
1 ^1B2 -458.9932593973
2 ^1B2 -458.7806054552
3 ^1B2 -458.5370366020
1 ^3B2 -459.0074592249
2 ^3B2 -458.8338690701
3 ^3B2 -458.5696961815
1 ^1A2 -458.5743720082
2 ^1A2 -458.5738501460
3 ^1A2 -458.4736235724
1 ^3A2 -458.6114989782
2 ^3A2 -458.5721423509
3 ^3A2 -458.5161725911
Total SCF energy: -459.2680295310
Total RSTAR energy: -459.4207894095
Total CCSD energy: -459.4345578577
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6073455 | 16.52671 | 133296.924 | 95.12 |
| ^1A1 | 2 | 0.8144295 | 22.16176 | 178746.621 | 95.79 |
| ^1A1 | 3 | 0.8420404 | 22.91308 | 184806.499 | 97.61 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5942661 | 16.17080 | 130426.325 | 98.67 |
| ^3A1 | 2 | 0.7280563 | 19.81142 | 159789.897 | 99.37 |
| ^3A1 | 3 | 0.7736628 | 21.05243 | 169799.348 | 99.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4243696 | 11.54769 | 93138.371 | 97.17 |
| ^1B1 | 2 | 0.6366686 | 17.32463 | 139732.606 | 97.55 |
| ^1B1 | 3 | 0.8746372 | 23.80009 | 191960.671 | 96.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4107812 | 11.17792 | 90156.045 | 99.20 |
| ^3B1 | 2 | 0.5848191 | 15.91374 | 128352.960 | 99.49 |
| ^3B1 | 3 | 0.8434827 | 22.95233 | 185123.055 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4243696 | 11.54769 | 93138.371 | 97.17 |
| ^1B2 | 2 | 0.6366686 | 17.32463 | 139732.606 | 97.55 |
| ^1B2 | 3 | 0.8746372 | 23.80009 | 191960.671 | 96.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4107812 | 11.17792 | 90156.045 | 99.20 |
| ^3B2 | 2 | 0.5848191 | 15.91374 | 128352.960 | 99.49 |
| ^3B2 | 3 | 0.8434827 | 22.95233 | 185123.055 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8405793 | 22.87333 | 184485.834 | 97.33 |
| ^1A2 | 2 | 0.8420396 | 22.91306 | 184806.333 | 97.27 |
| ^1A2 | 3 | 0.9413400 | 25.61516 | 206600.243 | 97.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8058133 | 21.92730 | 176855.573 | 99.40 |
| ^3A2 | 2 | 0.8415240 | 22.89903 | 184693.177 | 99.16 |
| ^3A2 | 3 | 0.9010765 | 24.51954 | 197763.421 | 99.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.8272123793
2 ^1A1 -458.6201283188
3 ^1A1 -458.5925174836
1 ^3A1 -458.8402917878
2 ^3A1 -458.7065015118
3 ^3A1 -458.6608950932
1 ^1B1 -459.0101882123
2 ^1B1 -458.7978892528
3 ^1B1 -458.5599206756
1 ^3B1 -459.0237766886
2 ^3B1 -458.8497387347
3 ^3B1 -458.5910751468
1 ^1B2 -459.0101882123
2 ^1B2 -458.7978892528
3 ^1B2 -458.5599206756
1 ^3B2 -459.0237766886
2 ^3B2 -458.8497387347
3 ^3B2 -458.5910751468
1 ^1A2 -458.5939785406
2 ^1A2 -458.5925182409
3 ^1A2 -458.4932178767
1 ^3A2 -458.6287445674
2 ^3A2 -458.5930338155
3 ^3A2 -458.5334814018
Total SCF energy: -459.2680295310
Total RSTAR energy: -459.4345578577
Total CC3 energy: -459.4367512477
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6065573 | 16.50526 | 133123.937 | 94.55 |
| ^1A1 | 2 | 0.8133220 | 22.13162 | 178503.541 | 95.45 |
| ^1A1 | 3 | 0.8398408 | 22.85323 | 184323.758 | 97.30 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5936773 | 16.15478 | 130297.112 | 98.52 |
| ^3A1 | 2 | 0.7270577 | 19.78425 | 159570.728 | 99.33 |
| ^3A1 | 3 | 0.7724456 | 21.01931 | 169532.201 | 99.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4236339 | 11.52766 | 92976.883 | 96.92 |
| ^1B1 | 2 | 0.6349058 | 17.27667 | 139345.714 | 97.41 |
| ^1B1 | 3 | 0.8733373 | 23.76472 | 191675.386 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4101475 | 11.16068 | 90016.976 | 99.13 |
| ^3B1 | 2 | 0.5835077 | 15.87805 | 128065.144 | 99.47 |
| ^3B1 | 3 | 0.8425503 | 22.92696 | 184918.418 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4236339 | 11.52766 | 92976.883 | 96.92 |
| ^1B2 | 2 | 0.6349058 | 17.27667 | 139345.714 | 97.41 |
| ^1B2 | 3 | 0.8733373 | 23.76472 | 191675.386 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4101475 | 11.16068 | 90016.976 | 99.13 |
| ^3B2 | 2 | 0.5835077 | 15.87805 | 128065.144 | 99.47 |
| ^3B2 | 3 | 0.8425503 | 22.92696 | 184918.418 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8386244 | 22.82013 | 184056.774 | 97.17 |
| ^1A2 | 2 | 0.8398408 | 22.85323 | 184323.739 | 96.90 |
| ^1A2 | 3 | 0.9394621 | 25.56406 | 206188.086 | 97.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8038617 | 21.87419 | 176427.259 | 99.36 |
| ^3A2 | 2 | 0.8394168 | 22.84169 | 184230.680 | 98.99 |
| ^3A2 | 3 | 0.8994001 | 24.47392 | 197395.499 | 99.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.8301939543
2 ^1A1 -458.6234292644
3 ^1A1 -458.5969104052
1 ^3A1 -458.8430739180
2 ^3A1 -458.7096935083
3 ^3A1 -458.6643056973
1 ^1B1 -459.0131173951
2 ^1B1 -458.8018454537
3 ^1B1 -458.5634139232
1 ^3B1 -459.0266037244
2 ^3B1 -458.8532435108
3 ^3B1 -458.5942009315
1 ^1B2 -459.0131173951
2 ^1B2 -458.8018454537
3 ^1B2 -458.5634139232
1 ^3B2 -459.0266037244
2 ^3B2 -458.8532435108
3 ^3B2 -458.5942009315
1 ^1A2 -458.5981268714
2 ^1A2 -458.5969104910
3 ^1A2 -458.4972891924
1 ^3A2 -458.6328895005
2 ^3A2 -458.5973344966
3 ^3A2 -458.5373511665
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 284.673 86.516
Date and time (Linux) : Thu Jan 16 08:14:53 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 45 seconds
Total wall time used in DALTON: 1 minute 27 seconds
Date and time (Linux) : Thu Jan 16 08:14:53 2020
Host name : nazare094.cluster
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