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BSE-PES/Data/diatomics/HCl/DZ/hcl_hcl-14.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 08:14:26 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 1.400
*******************************************************************
*********** 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 0.03921860 Isotope 1
1 : 0.00000000 0.00000000 -1.36078140 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 -1.3607813984
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0392186016
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.537655 0.000000 1.000000 0.000000
IC 0.537655 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 939968.73 MHz ( 31.353982 cm-1)
@ Nuclear repulsion energy : 12.142857142857 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 -0.69406517 -1.76413759 -5.88452958
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: 0.06 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
-104.885108 -10.716483 -8.076622 -2.637295 -0.647419
-0.246759 -0.222224 -0.033630 -0.010608
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 08:14:27 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 -459.207691713 2.15D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.999396
@ MULPOP H 0.18; Cl -0.18;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.481659762 3.85D-01 -2.74D-01 5 2 2 0
Virial theorem: -V/T = 1.993673
@ MULPOP H -0.48; Cl 0.48;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -459.494850153 1.03D-01 -1.32D-02 5 2 2 0
Virial theorem: -V/T = 1.994637
@ MULPOP H -0.48; Cl 0.48;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.495999143 1.75D-02 -1.15D-03 5 2 2 0
Virial theorem: -V/T = 1.994483
@ MULPOP H -0.48; Cl 0.48;
-----------------------------------------------------------------------------
@ 5 -459.496042076 1.90D-03 -4.29D-05 5 2 2 0
Virial theorem: -V/T = 1.994466
@ MULPOP H -0.47; Cl 0.47;
-----------------------------------------------------------------------------
@ 6 -459.496042528 3.16D-04 -4.51D-07 5 2 2 0
Virial theorem: -V/T = 1.994472
@ MULPOP H -0.47; Cl 0.47;
-----------------------------------------------------------------------------
@ 7 -459.496042538 6.89D-05 -9.88D-09 5 2 2 0
Virial theorem: -V/T = 1.994471
@ MULPOP H -0.47; Cl 0.47;
-----------------------------------------------------------------------------
@ 8 -459.496042538 1.42D-05 -5.80D-10 5 2 2 0
Virial theorem: -V/T = 1.994471
@ MULPOP H -0.47; Cl 0.47;
-----------------------------------------------------------------------------
@ 9 -459.496042538 5.77D-07 -2.79D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -459.496042538121 5.77D-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 -104.81653495 -10.58410541 -8.06492262 -1.28645958 -0.70210137
0.21395620 0.49222299 0.77950341 0.96753947 1.14091729
1.86065425 3.36816103 5.03302749
2 B1 -8.03765895 -0.49019639 0.72289023 0.88945373 2.09914990
3 B2 -8.03765895 -0.49019639 0.72289023 0.88945373 2.09914990
4 A2 0.96753947
E(LUMO) : 0.21395620 au (symmetry 1)
- E(HOMO) : -0.49019639 au (symmetry 3)
------------------------------------------
gap : 0.70415260 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: -459.496042538121
@ Nuclear repulsion: 12.142857142857
@ Electronic energy: -471.638899680978
@ Final gradient norm: 0.000000576695
Date and time (Linux) : Thu Jan 16 08:14:27 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 0.0003 0.0150 0.0299 -0.9435 -0.8071 -0.1736 -1.2448
2 H :s -0.0001 -0.0045 -0.0157 0.4338 0.3722 2.7840 -0.2555
3 H :pz 0.0001 0.0043 0.0073 -0.1203 -0.0699 -0.0083 0.1357
4 Cl :s -1.0000 -0.0006 -0.0013 0.0205 0.0113 0.0389 -0.0307
5 Cl :s -0.0002 0.9980 -0.0246 0.1470 0.0817 0.2297 -0.1965
6 Cl :s -0.0008 0.0060 -0.0081 -0.6221 0.5665 0.0670 -0.2092
7 Cl :s -0.0003 -0.0011 0.0041 0.1202 0.1909 -2.3007 1.4519
8 Cl :pz 0.0001 -0.0153 -0.9965 -0.0833 -0.0591 -0.0128 0.0637
9 Cl :pz 0.0001 0.0036 0.0089 0.1075 0.6896 0.0974 0.4484
10 Cl :pz 0.0000 0.0008 -0.0013 -0.0933 -0.1282 0.7471 -1.6975
11 Cl :dxx 0.0003 -0.0030 -0.0010 0.0042 0.0156 0.0546 0.1032
12 Cl :dyy 0.0003 -0.0030 -0.0010 0.0042 0.0156 0.0546 0.1032
13 Cl :dzz 0.0002 -0.0035 -0.0015 -0.0065 -0.0268 0.0307 -0.1861
Orbital 8 9 10 11 12 13
1 H :s -0.2569 0.0000 -0.3393 1.3591 -0.1441 10.9724
2 H :s -0.3380 -0.0000 -2.5215 -0.3197 -1.3953 -5.6521
3 H :pz 0.0340 0.0000 -0.2782 -1.2131 -0.1982 2.7371
4 Cl :s -0.1144 -0.0000 -0.2018 0.1698 -0.0405 -0.5377
5 Cl :s -0.7322 -0.0000 -1.3259 1.1332 0.3956 -3.6184
6 Cl :s -1.6481 -0.0000 -3.0726 2.1162 3.3040 -7.0667
7 Cl :s 2.8859 0.0000 6.5916 -2.6458 2.3783 3.5833
8 Cl :pz -0.1273 0.0000 0.0300 -0.1620 -0.0124 1.4593
9 Cl :pz -1.2960 -0.0000 0.6256 -0.0592 0.1004 6.1536
10 Cl :pz 1.0950 -0.0000 -1.8326 0.8189 -0.7227 -2.7353
11 Cl :dxx -0.0157 -0.5000 -0.3374 0.2281 -1.1866 0.3184
12 Cl :dyy -0.0157 0.5000 -0.3374 0.2281 -1.1866 0.3184
13 Cl :dzz -0.3997 -0.0000 0.0334 -0.5610 -1.1297 -1.1714
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px -0.0005 -0.0389 0.1688 -0.2095 1.6977
2 Cl :px -1.0000 0.0041 0.1609 0.0771 -0.2545
3 Cl :px 0.0012 -0.9737 1.6122 0.6254 -1.2980
4 Cl :px 0.0004 -0.0061 -1.9665 -0.5429 0.4858
5 Cl :dxz 0.0007 0.0220 -0.1263 0.8323 1.1896
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py -0.0005 -0.0389 0.1688 -0.2095 1.6977
2 Cl :py -1.0000 0.0041 0.1609 0.0771 -0.2545
3 Cl :py 0.0012 -0.9737 1.6122 0.6254 -1.2980
4 Cl :py 0.0004 -0.0061 -1.9665 -0.5429 0.4858
5 Cl :dyz 0.0007 0.0220 -0.1263 0.8323 1.1896
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 08:14:27 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 52
Number of t2 amplitudes : 2653
Total number of amplitudes in ccsd : 2705
Iter. 1: Coupled cluster MP2 energy : -459.6485751731896698
Iter. 1: Coupled cluster CC2 energy : -459.6485745478503304
Iter. 2: Coupled cluster CC2 energy : -459.6489226903239000
Iter. 3: Coupled cluster CC2 energy : -459.6489299646790414
Iter. 4: Coupled cluster CC2 energy : -459.6489261108976052
Iter. 5: Coupled cluster CC2 energy : -459.6489262269143978
Iter. 6: Coupled cluster CC2 energy : -459.6489262789100962
Iter. 7: Coupled cluster CC2 energy : -459.6489262737051718
CC2 energy converged to within 0.10D-07 is -459.648926273705
Final 2-norm of the CC vector function: 5.60198063D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.4960425381
Total MP2 energy: -459.6485751732
Total CC2 energy: -459.6489262737
+--------------------------------------------+
! 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 0.6154414256 16.7470130905
2 0.8233401101 22.4042240725
3 0.8478947941 23.0723910118
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.033484848113289
@@ 1 2 -458.825586163564878
@@ 1 3 -458.801031479608639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0549 %
Double Excitation Contribution : 2.9451 %
||T1||/||T2|| : 5.7406
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 | | 0.981878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.068719 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.034761 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.047452 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.051438 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.034761 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.047452 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.051438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.034323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8686 %
Double Excitation Contribution : 2.1314 %
||T1||/||T2|| : 6.7762
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 | | 0.899406 |
| 2 2 | 1 2 | 44 | | 0.229943 |
| 3 3 | 1 2 | 50 | | 0.229944 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.052413 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.033769 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.033769 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.030796 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.030796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197857
Printed all double excitations greater than 0.029199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7636 %
Double Excitation Contribution : 1.2364 %
||T1||/||T2|| : 8.9377
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 | | 0.699891 |
| 3 3 | 1 2 | 50 | | -0.699887 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.025052 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.025052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022238
--------------------------
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 0.6001782945 16.3316821672
2 0.7298265455 19.8595905351
3 0.7739300626 21.0597082839
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.048747979164375
@@ 1 2 -458.919099728244873
@@ 1 3 -458.874996211148243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1370 %
Double Excitation Contribution (+/-): 0.2153 % / 0.6477 %
||T1||/||T2|| : 10.7179
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 | | 0.981477 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.029425 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.020012 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.023343 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.024864 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.020012 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.023343 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.024864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6273 %
Double Excitation Contribution (+/-): 0.0853 % / 0.2874 %
||T1||/||T2|| : 16.3500
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 | | 0.852985 |
| 2 2 | 1 2 | 44 | | -0.319984 |
| 3 3 | 1 2 | 50 | | -0.319982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.012724 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.014932 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.014932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199627
Printed all double excitations greater than 0.012210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6699 %
Double Excitation Contribution (+/-): 0.0921 % / 0.2379 %
||T1||/||T2|| : 17.3773
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 | | 0.439789 |
| 1 1 | 3 5 | 35 | | 0.211383 |
| 2 2 | 1 2 | 44 | | 0.609743 |
| 3 3 | 1 2 | 50 | | 0.609768 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.002615 |
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.004205 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007232 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.004980 |
| 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | -0.002876 |
| 1 1 1 1 | 5 2 5 4 | 37 26 | (-) 692 | -0.002490 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002646 |
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002322 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002527 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003660 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.006498 |
| 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.002953 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003367 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004525 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.002569 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.006194 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006060 |
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002317 |
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.002648 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003831 |
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.002431 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.002891 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005297 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.003668 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.004442 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.006712 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004603 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.008419 |
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002934 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003543 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.004837 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.003968 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004469 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003084 |
| 2 1 2 1 | 1 5 2 5 | 44 37 | (-) 983 | -0.002326 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.005685 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004536 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003401 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004525 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.002569 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.006194 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006059 |
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002318 |
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.002648 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003832 |
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.002432 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.002891 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005297 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.003668 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.004442 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.006711 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004603 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.008419 |
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002934 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003542 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.004837 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.003968 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004469 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003084 |
| 3 1 3 1 | 1 5 2 5 | 50 37 | (-) 1262 | -0.002326 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.005686 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004536 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003401 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.002600 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008595 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002972 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002972 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005597 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.002600 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.002601 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003144 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.006526 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.003271 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.007091 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.006155 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.003133 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.009639 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.003772 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003678 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.004878 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.002743 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.007616 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.002638 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.003982 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.006380 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.003890 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003470 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003831 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.009639 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004469 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.007616 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003084 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003470 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.002793 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003272 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.004958 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003370 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003272 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.004958 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.008704 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003370 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.002603 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003145 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.006528 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.003271 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.007091 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003832 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.009641 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004469 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.007616 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003084 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003470 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.006155 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.003133 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.009642 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.003773 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003678 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.004879 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.002743 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.007616 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.002639 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.003982 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.006380 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.003890 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003470 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003273 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.004958 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003370 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.002781 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003273 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.004957 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003370 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199670
Printed all double excitations greater than 0.002298
*******************************************************************************
--------------------------
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 0.4251379683 11.5685925983
2 0.6346270677 17.2690809701
3 0.8763273131 23.8460792096
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.223788305379969
@@ 2 2 -459.014299205974680
@@ 2 3 -458.772598960634923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0052 %
Double Excitation Contribution : 1.9948 %
||T1||/||T2|| : 7.0093
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 | | 0.987707 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036270 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.058654 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.032336 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.046904 |
| 1 1 2 1 | 3 6 2 5 | 26 38 | 1247 | -0.028456 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.030031 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.028537 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.028537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197995
Printed all double excitations greater than 0.028248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5695 %
Double Excitation Contribution : 1.4305 %
||T1||/||T2|| : 8.3009
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 | | 0.978275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.024257 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.028839 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.038754 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.028036 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.028014 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.028014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0290 %
Double Excitation Contribution : 1.9710 %
||T1||/||T2|| : 7.0524
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 | | 0.976070 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.037625 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.034043 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.034199 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.029215 |
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028078
*******************************************************************************
--------------------------
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 0.4110859277 11.1862171210
2 0.5810312277 15.8106639738
3 0.8448705212 22.9900963607
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.237840346041367
@@ 2 2 -459.067895046045294
@@ 2 3 -458.804055752482554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3788 %
Double Excitation Contribution (+/-): 0.1738 % / 0.4474 %
||T1||/||T2|| : 12.6487
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 | | 0.991433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.017835 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025696 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019431 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.023177 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6742 %
Double Excitation Contribution (+/-): 0.0689 % / 0.2569 %
||T1||/||T2|| : 17.4917
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 | | 0.973397 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.011566 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.014481 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.013464 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.013464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199674
Printed all double excitations greater than 0.011415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4923 %
Double Excitation Contribution (+/-): 0.1208 % / 0.3869 %
||T1||/||T2|| : 13.9989
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 | | 0.966614 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.019610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014251
*******************************************************************************
--------------------------
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 0.4251379683 11.5685925983
2 0.6346270677 17.2690809701
3 0.8763273131 23.8460792096
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.223788305379969
@@ 3 2 -459.014299205974680
@@ 3 3 -458.772598960634923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0052 %
Double Excitation Contribution : 1.9948 %
||T1||/||T2|| : 7.0093
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 | | 0.987707 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.028537 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.030031 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036270 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.046904 |
| 1 2 3 2 | 8 1 1 1 | 25 41 | 1345 | -0.028456 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.058654 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.032336 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.028537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197995
Printed all double excitations greater than 0.028248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5695 %
Double Excitation Contribution : 1.4305 %
||T1||/||T2|| : 8.3009
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 | | 0.978275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.024257 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.028014 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.028839 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.038754 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.028036 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.028014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198564
Printed all double excitations greater than 0.023921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0290 %
Double Excitation Contribution : 1.9710 %
||T1||/||T2|| : 7.0524
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 | | 0.976070 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.034199 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.029215 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.037625 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.034043 |
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028078
*******************************************************************************
--------------------------
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 0.4110859277 11.1862171210
2 0.5810312277 15.8106639738
3 0.8448705212 22.9900963607
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.237840346041423
@@ 3 2 -459.067895046045294
@@ 3 3 -458.804055752482554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3788 %
Double Excitation Contribution (+/-): 0.1738 % / 0.4474 %
||T1||/||T2|| : 12.6487
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 | | 0.991433 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.017835 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.023177 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025696 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018057 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6742 %
Double Excitation Contribution (+/-): 0.0689 % / 0.2569 %
||T1||/||T2|| : 17.4917
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 | | 0.973397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.011566 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.013464 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.014481 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.013464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199674
Printed all double excitations greater than 0.011415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4923 %
Double Excitation Contribution (+/-): 0.1208 % / 0.3869 %
||T1||/||T2|| : 13.9989
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 | | 0.966614 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.019610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014251
*******************************************************************************
--------------------------
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 0.8473241930 23.0568641669
2 0.8478946930 23.0723882598
3 0.9416521905 25.6236595473
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.801602080675195
@@ 4 2 -458.801031580744052
@@ 4 3 -458.707274083223581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6307 %
Double Excitation Contribution : 1.3693 %
||T1||/||T2|| : 8.4869
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 | | -0.697356 |
| 3 2 | 1 2 | 9 | | 0.697407 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.024991 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.024990 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.024990 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.024989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6075 %
Double Excitation Contribution : 1.3925 %
||T1||/||T2|| : 8.4150
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 | | 0.699206 |
| 3 2 | 1 2 | 9 | | 0.699465 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025036 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.025027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6635 %
Double Excitation Contribution : 1.3365 %
||T1||/||T2|| : 8.5919
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 | | 0.697789 |
| 3 2 | 2 2 | 10 | | -0.697801 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.025986 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.025986 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.025985 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.025985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023122
*******************************************************************************
--------------------------
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 0.8102339895 22.0475883886
2 0.8496428041 23.1199567838
3 0.8995486658 24.4779643619
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.838692284191495
@@ 4 2 -458.799283469596730
@@ 4 3 -458.749377607858662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6417 %
Double Excitation Contribution (+/-): 0.0872 % / 0.2710 %
||T1||/||T2|| : 16.6773
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 | | 0.699848 |
| 3 2 | 1 2 | 9 | | 0.699847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.002748 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008370 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002748 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003248 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004809 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003248 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.007640 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004809 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008370 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007640 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003147 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007161 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.003759 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006848 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004855 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005319 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.011869 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.002573 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004249 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.002802 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006538 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002528 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004936 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.007549 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005607 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003432 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003174 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004531 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (+) 462 | -0.002563 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005319 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011869 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.002573 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004936 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.007549 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (+) 542 | -0.002563 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003147 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005607 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007161 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004249 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.003759 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.002802 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003433 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.006848 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006538 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003174 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004855 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004531 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002528 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005698 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003268 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004121 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004582 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.005154 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.002615 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.008695 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005698 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.005154 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.005799 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003215 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.002615 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003268 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011255 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.008695 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.005799 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007038 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.008540 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004121 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003215 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.008878 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.008540 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004582 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003657 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005240 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007036 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002852 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.007637 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003263 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002886 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003254 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.002775 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005387 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005063 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005402 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.004264 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.003264 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004593 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005638 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.002605 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.004675 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003458 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003580 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005125 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003458 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003581 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003657 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005241 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007036 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002852 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004264 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003264 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.002775 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005387 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005063 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005402 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.007637 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003263 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005125 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002886 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.004675 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004593 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005638 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002605 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199641
Printed all double excitations greater than 0.002394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5890 %
Double Excitation Contribution (+/-): 0.0861 % / 0.3249 %
||T1||/||T2|| : 15.5662
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 | | 0.701057 |
| 3 2 | 1 2 | 9 | | -0.701056 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010314 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003977 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008367 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003977 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003380 |
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003535 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005366 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003380 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.007627 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005366 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008367 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007627 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.003263 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007394 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.003815 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007076 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004999 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005422 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.007076 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004436 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.002867 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.006720 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.002576 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.006720 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005772 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003609 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003179 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004607 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003179 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005422 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.007076 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.006720 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003179 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003263 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005772 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007394 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004436 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.003815 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.002868 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003609 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007076 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006720 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003179 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004999 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004607 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002576 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.005804 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003657 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.004971 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004512 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.009040 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.005890 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007682 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.006088 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.005804 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005804 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010794 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.007683 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.006391 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.005431 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.006088 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004385 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004613 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003657 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004312 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003657 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005804 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003657 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.009040 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004512 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004971 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.006574 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.006391 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.003703 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004312 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004512 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.002970 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004512 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.007147 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.005521 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003765 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005422 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.007147 |
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.002877 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010707 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003014 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002927 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003455 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.002851 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.005512 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.005160 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.005521 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003813 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004185 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004727 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005760 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.002745 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.002762 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006430 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003334 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.007147 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.005521 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.003529 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003737 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005218 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003529 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003737 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003765 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005422 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007147 |
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002877 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003813 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004185 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.002852 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005512 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005160 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005521 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010707 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003014 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005218 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002927 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.002762 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006430 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003334 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004727 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005761 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002745 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199589
Printed all double excitations greater than 0.002564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7227 %
Double Excitation Contribution (+/-): 0.0578 % / 0.2195 %
||T1||/||T2|| : 18.9641
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 | | 0.696048 |
| 3 2 | 2 2 | 10 | | 0.696040 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012221 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199723
Printed all double excitations greater than 0.010532
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 : -459.6489262737051718
Iter. 1: Coupled cluster CCSD energy : -459.6603987403884162
Iter. 2: Coupled cluster CCSD energy : -459.6626483635759541
Iter. 3: Coupled cluster CCSD energy : -459.6627171865634409
Iter. 4: Coupled cluster CCSD energy : -459.6627129440535100
Iter. 5: Coupled cluster CCSD energy : -459.6627114020193403
Iter. 6: Coupled cluster CCSD energy : -459.6627121401647287
Iter. 7: Coupled cluster CCSD energy : -459.6627120923363350
Iter. 8: Coupled cluster CCSD energy : -459.6627120909748214
CCSD energy converged to within 0.10D-07 is -459.662712090975
Final 2-norm of the CC vector function: 5.27781099D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.4960425381
Total RSTAR energy: -459.6489262737
Total CCSD energy: -459.6627120910
+--------------------------------------------+
! 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 0.6057519454 16.4833489212
2 0.8128872330 22.1197868179
3 0.8429758197 22.9385389092
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.056960145612322
@@ 1 2 -458.849824857925682
@@ 1 3 -458.819736271286956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2093 %
Double Excitation Contribution : 4.7907 %
||T1||/||T2|| : 4.4580
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 | | 0.972807 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.085900 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.050999 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.066919 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.050999 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.066919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195151
Printed all double excitations greater than 0.043775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8196 %
Double Excitation Contribution : 4.1804 %
||T1||/||T2|| : 4.7876
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 | | 0.891375 |
| 2 2 | 1 2 | 44 | | 0.225772 |
| 3 3 | 1 2 | 50 | | 0.225772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.076402 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.041598 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.041598 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046691 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.044967 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.044967 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046691 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.044967 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.044967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.195775
Printed all double excitations greater than 0.040892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6015 %
Double Excitation Contribution : 2.3985 %
||T1||/||T2|| : 6.3791
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 | | 0.696466 |
| 3 3 | 1 2 | 50 | | -0.696466 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 4 | 44 25 | 971 | 0.007475 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.007072 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | 980 | 0.009808 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | 0.006215 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | 981 | -0.013047 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | 1250 | -0.007475 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | -0.007072 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | 1259 | -0.009808 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.006215 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | 1260 | 0.013047 |
| 2 2 2 2 | 1 1 2 2 | 44 44 | 990 | -0.025828 |
| 2 2 2 2 | 2 1 2 2 | 45 44 | 1034 | -0.016917 |
| 2 2 2 2 | 2 2 2 2 | 45 45 | 1035 | 0.016735 |
| 3 3 3 3 | 1 1 2 2 | 50 50 | 1275 | 0.025828 |
| 3 3 3 3 | 2 1 2 2 | 51 50 | 1325 | 0.016917 |
| 3 3 3 3 | 2 2 2 2 | 51 51 | 1326 | -0.016735 |
| 2 2 1 1 | 1 1 4 4 | 10 10 | 1433 | -0.011823 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | 1443 | 0.010167 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | 1479 | 0.019173 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | 1467 | 0.010010 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | 1482 | -0.020492 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | 1496 | -0.007283 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | 1688 | -0.014513 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | 1739 | 0.016723 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | 1689 | 0.006209 |
| 1 2 2 1 | 1 1 2 5 | 24 13 | 1667 | -0.007101 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | 1691 | 0.011193 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | 1742 | -0.017016 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | 1668 | 0.012630 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.006587 |
| 1 2 2 1 | 3 2 2 5 | 26 14 | 1717 | 0.008872 |
| 1 2 2 1 | 4 2 2 5 | 27 14 | 1743 | 0.008050 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | 1770 | 0.009683 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.029376 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | 1919 | 0.020135 |
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.010834 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.029905 |
| 1 1 2 2 | 3 1 2 2 | 26 24 | 1727 | -0.026555 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | 1753 | 0.028920 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.018581 |
| 1 1 2 2 | 5 2 2 2 | 28 25 | 1781 | -0.018881 |
| 1 1 2 2 | 3 3 2 2 | 26 26 | 1729 | -0.006201 |
| 1 1 2 2 | 5 3 2 2 | 28 26 | 1782 | -0.013679 |
| 1 1 2 2 | 4 4 2 2 | 27 27 | 1756 | 0.013278 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | 1783 | 0.024241 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.012484 |
| 4 1 3 2 | 1 3 2 2 | 33 26 | 1932 | -0.008172 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | 1934 | -0.009340 |
| 4 4 3 3 | 1 1 2 2 | 33 33 | 1939 | -0.013075 |
| 3 3 1 1 | 1 1 4 4 | 10 10 | 1994 | 0.011823 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | 2004 | -0.010167 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | 2040 | -0.019173 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | 2028 | -0.010010 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | 2043 | 0.020492 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | 2057 | 0.007283 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.029376 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | 2088 | -0.020135 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | 2300 | 0.014513 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | 2355 | 0.016723 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | 2301 | -0.006209 |
| 1 3 3 1 | 1 1 2 5 | 26 13 | 2277 | 0.007101 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | 2303 | -0.011193 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | 2358 | -0.017016 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | 2278 | -0.012630 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | 0.006587 |
| 1 3 3 1 | 3 2 2 5 | 28 14 | 2331 | -0.008872 |
| 1 3 3 1 | 4 2 2 5 | 29 14 | 2359 | 0.008050 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | 2388 | -0.009683 |
| 4 4 2 2 | 1 1 2 2 | 17 17 | 2092 | 0.013075 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.012484 |
| 1 4 3 2 | 3 1 2 2 | 28 17 | 2334 | 0.008172 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | 2391 | 0.009340 |
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.010834 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.029905 |
| 1 1 3 3 | 3 1 2 2 | 28 26 | 2343 | 0.026555 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | 2371 | 0.028920 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | -0.018581 |
| 1 1 3 3 | 5 2 2 2 | 30 27 | 2401 | 0.018881 |
| 1 1 3 3 | 3 3 2 2 | 28 28 | 2345 | 0.006201 |
| 1 1 3 3 | 5 3 2 2 | 30 28 | 2402 | 0.013679 |
| 1 1 3 3 | 4 4 2 2 | 29 29 | 2374 | -0.013278 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | 2403 | 0.024241 |
| 3 4 2 1 | 1 1 2 4 | 9 4 | 2540 | 0.021280 |
| 3 4 2 1 | 1 1 2 5 | 9 5 | 2541 | -0.017921 |
| 2 4 3 1 | 1 1 2 4 | 15 4 | 2609 | -0.021280 |
| 2 4 3 1 | 1 1 2 5 | 15 5 | 2610 | 0.017921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.197587
Printed all double excitations greater than 0.006195
--------------------------
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 0.5917174576 16.1014510830
2 0.7249171937 19.7260002783
3 0.7707824614 20.9740577001
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.070994633355099
@@ 1 2 -458.937794897270351
@@ 1 3 -458.891929629551896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6984 %
Double Excitation Contribution (+/-): 0.2214 % / 1.0802 %
||T1||/||T2|| : 8.7079
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 | | 0.981270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037016 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026320 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.032947 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026320 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.032947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3263 %
Double Excitation Contribution (+/-): 0.1029 % / 0.5708 %
||T1||/||T2|| : 12.1420
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 | | 0.874135 |
| 2 2 | 1 2 | 44 | | -0.289690 |
| 3 3 | 1 2 | 50 | | -0.289689 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.018983 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019319 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017539 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019319 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017539 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.016607 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.016607 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.016607 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.016607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.016416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4767 %
Double Excitation Contribution (+/-): 0.1112 % / 0.4121 %
||T1||/||T2|| : 13.7874
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 | | 0.397148 |
| 2 2 | 1 2 | 44 | | 0.625978 |
| 3 3 | 1 2 | 50 | | 0.625991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005317 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.003222 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009076 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.006468 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002957 |
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002920 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003391 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.002896 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.009811 |
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.002963 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003153 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005552 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003266 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005711 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006182 |
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003291 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003945 |
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003045 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003080 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005583 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005360 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.008590 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006105 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.011220 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.004352 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006562 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.005851 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004345 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003733 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006192 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004537 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003186 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005552 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003266 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005711 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006182 |
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003291 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003945 |
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003045 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003080 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005583 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005360 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.008590 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006105 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.011220 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.004352 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006562 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.005851 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004345 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003733 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006192 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004537 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003186 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003641 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.011901 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004071 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004071 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006305 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003641 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003198 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007616 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.004979 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.009303 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003100 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008296 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004910 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012198 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005301 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005480 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007460 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.004817 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.010240 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004330 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005921 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.009887 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005178 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003926 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003945 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012198 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004345 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.010240 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003733 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003926 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003917 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004071 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.007391 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003988 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004071 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.007391 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010742 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003988 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003198 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007616 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.004979 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.009303 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003100 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003945 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012199 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004345 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.010240 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003733 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003926 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008296 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004910 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012199 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005301 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005480 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007460 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.004817 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.010240 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004330 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005921 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.009887 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005178 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003926 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004072 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.007391 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003988 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003918 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004072 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.007391 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003988 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199476
Printed all double excitations greater than 0.002894
*******************************************************************************
--------------------------
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 0.4220450038 11.4844287531
2 0.6311201053 17.1736516690
3 0.8671053757 23.5951375291
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.240667087146392
@@ 2 2 -459.031591985634464
@@ 2 3 -458.795606715258543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1616 %
Double Excitation Contribution : 2.8384 %
||T1||/||T2|| : 5.8508
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 | | 0.983379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.036397 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.072238 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037718 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.051784 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.038848 |
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.033800 |
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.033800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5546 %
Double Excitation Contribution : 2.4454 %
||T1||/||T2|| : 6.3162
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 | | 0.973769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041141 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.053412 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.040860 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033045 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2012 %
Double Excitation Contribution : 3.7988 %
||T1||/||T2|| : 5.0323
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 | | 0.967568 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.054649 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.050777 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.048870 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038981
*******************************************************************************
--------------------------
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 0.4085598479 11.1174789932
2 0.5789184915 15.7531734985
3 0.8372823944 22.7836129257
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.254152243101601
@@ 2 2 -459.083793599474348
@@ 2 3 -458.825429696594654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1932 %
Double Excitation Contribution (+/-): 0.1731 % / 0.6337 %
||T1||/||T2|| : 11.0879
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 | | 0.990500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.018445 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030976 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019225 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4936 %
Double Excitation Contribution (+/-): 0.0710 % / 0.4354 %
||T1||/||T2|| : 14.0166
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 | | 0.973143 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014412 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.019330 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.014540 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017119 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0815 %
Double Excitation Contribution (+/-): 0.1367 % / 0.7817 %
||T1||/||T2|| : 10.3863
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 | | 0.966513 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.030675 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.021113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019167
*******************************************************************************
--------------------------
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 0.4220450038 11.4844287531
2 0.6311201053 17.1736516690
3 0.8671053757 23.5951375291
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.240667087146392
@@ 3 2 -459.031591985634520
@@ 3 3 -458.795606715258543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1616 %
Double Excitation Contribution : 2.8384 %
||T1||/||T2|| : 5.8508
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 | | 0.983379 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.033800 |
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.038848 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.036397 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.051784 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.072238 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037718 |
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.033800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5546 %
Double Excitation Contribution : 2.4454 %
||T1||/||T2|| : 6.3162
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 | | 0.973769 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033045 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041141 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.053412 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.040860 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197540
Printed all double excitations greater than 0.031275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2012 %
Double Excitation Contribution : 3.7988 %
||T1||/||T2|| : 5.0323
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 | | 0.967568 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.048870 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043017 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.054649 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.050777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038981
*******************************************************************************
--------------------------
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 0.4085598479 11.1174789932
2 0.5789184915 15.7531734985
3 0.8372823944 22.7836129257
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.254152243101601
@@ 3 2 -459.083793599474348
@@ 3 3 -458.825429696594654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1932 %
Double Excitation Contribution (+/-): 0.1731 % / 0.6337 %
||T1||/||T2|| : 11.0879
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 | | 0.990500 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.018445 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026547 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030976 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199192
Printed all double excitations greater than 0.017965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4936 %
Double Excitation Contribution (+/-): 0.0710 % / 0.4354 %
||T1||/||T2|| : 14.0166
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 | | 0.973143 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014412 |
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.014540 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017119 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.019330 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0815 %
Double Excitation Contribution (+/-): 0.1367 % / 0.7817 %
||T1||/||T2|| : 10.3863
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 | | 0.966513 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.030675 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.021113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019167
*******************************************************************************
--------------------------
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 0.8413939374 22.8954937034
2 0.8429756909 22.9385354060
3 0.9359318911 25.4680022838
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.821318153540972
@@ 4 2 -458.819736400029740
@@ 4 3 -458.726780199848349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3030 %
Double Excitation Contribution : 2.6970 %
||T1||/||T2|| : 6.0066
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 | | -0.693689 |
| 3 2 | 1 2 | 9 | | 0.693690 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007177 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020401 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007177 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010357 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010357 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022551 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007659 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020401 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022551 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007659 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015401 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007034 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.030522 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030522 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011736 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021191 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021191 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014566 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007133 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008639 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010806 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030522 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021191 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014566 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015401 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011736 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007133 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007034 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008639 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.030522 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021191 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010806 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029781 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018220 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025077 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014374 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.029781 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.029781 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014374 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018220 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007150 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018220 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.029781 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018220 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025077 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007150 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025077 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025077 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.021738 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018741 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.021738 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022164 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012091 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007453 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.013910 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010474 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012155 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018741 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022164 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007810 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006946 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008111 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.013910 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.021738 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018741 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.021738 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022164 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007810 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010474 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012154 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018741 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022164 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012091 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007453 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008111 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.013910 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006946 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.013910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.006569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2772 %
Double Excitation Contribution : 2.7228 %
||T1||/||T2|| : 5.9772
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 | | 0.695309 |
| 3 2 | 1 2 | 9 | | 0.695308 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | 307 | -0.023607 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.010150 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019141 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.010150 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.009994 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.009994 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020458 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007271 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019141 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.020458 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007271 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014489 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.029327 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.016695 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.007090 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011174 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020101 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.016988 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.012609 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008857 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.009666 |
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.008037 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.016695 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.016988 |
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.008037 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.007090 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.012609 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.014489 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.011174 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.008857 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.029327 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.020101 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.009666 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.028874 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018550 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024201 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | 561 | 0.026512 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.021636 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.029854 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.026513 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012464 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.028874 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.029854 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.018850 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.018550 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.026513 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | 917 | -0.012382 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.008158 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | 919 | -0.013656 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.012464 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.008158 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | 951 | 0.026107 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.009324 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | -0.018850 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | 983 | -0.013656 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.009324 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | 985 | 0.008200 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024201 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.021244 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.031575 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011025 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007060 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014983 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009792 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013026 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.017891 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.019994 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008938 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008363 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.018431 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007463 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007463 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021245 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.019994 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008938 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.009792 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013026 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017891 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.031575 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.011025 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | 0.007060 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.008363 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.018431 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.014983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.006600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4503 %
Double Excitation Contribution : 2.5497 %
||T1||/||T2|| : 6.1822
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 | | 0.694744 |
| 3 2 | 2 2 | 10 | | -0.694744 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.032455 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.032455 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.032455 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.032455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.031936
*******************************************************************************
--------------------------
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 0.8066865920 21.9510587906
2 0.8424703712 22.9247849572
3 0.8960457448 24.3826450324
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.856025499022792
@@ 4 2 -458.820241719740693
@@ 4 3 -458.766666346140539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3978 %
Double Excitation Contribution (+/-): 0.0932 % / 0.5089 %
||T1||/||T2|| : 12.8480
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 | | 0.699580 |
| 3 2 | 1 2 | 9 | | 0.699580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003368 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009651 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003368 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005031 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004577 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005031 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010480 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003696 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004577 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009651 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010480 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003696 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003968 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009230 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005810 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007538 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006468 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005157 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014909 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003415 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003473 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006267 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004591 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007684 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004202 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004580 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010582 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006910 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004291 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003911 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005097 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005157 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014909 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003473 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004580 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010582 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003968 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003415 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006910 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009230 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006267 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005810 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004591 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004291 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007538 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007684 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003911 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006468 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005097 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004202 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006935 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003794 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004660 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004948 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007381 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003582 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.014659 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006935 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007381 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009269 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003766 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003582 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003794 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012043 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.014659 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009269 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008200 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012364 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004660 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003766 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009223 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012364 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004948 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003903 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004373 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011053 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011745 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003818 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003598 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004390 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003749 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004986 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006039 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.006888 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009395 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005722 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004780 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004597 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006415 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003351 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003722 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006819 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003137 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003636 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003171 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004259 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005373 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003636 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003171 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004259 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003903 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004373 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011053 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005722 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004780 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004986 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006039 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.006888 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009395 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011745 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003818 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003598 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005373 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004390 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003722 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006819 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003137 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004597 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006415 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003351 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.003104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1602 %
Double Excitation Contribution (+/-): 0.1238 % / 0.7160 %
||T1||/||T2|| : 10.8666
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 | | 0.700820 |
| 3 2 | 1 2 | 9 | | -0.700820 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.012391 |
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.005246 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.010249 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.005246 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005317 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005581 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.005317 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.011055 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | -0.003791 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005581 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010249 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.011055 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003791 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.003899 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.010513 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.006321 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.008801 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.006884 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.004951 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.008801 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.007515 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005122 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.008828 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.004477 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.008828 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.007187 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.004827 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.005459 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.004951 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.008801 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.008828 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003899 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007187 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010513 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.007515 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.006321 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005122 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004827 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.008801 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.008828 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006884 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005459 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004477 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.007739 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.004748 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005002 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.005735 |
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.012833 |
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.014296 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.016634 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.015046 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.007739 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007739 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.018264 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.016634 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.010181 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.007580 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.015046 |
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.005638 |
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.007031 |
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.004748 |
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.007394 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004748 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.007739 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.004748 |
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.012833 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.005735 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005002 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.009058 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.010181 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.004607 |
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.007394 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.005735 |
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.004104 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005735 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.011261 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.009529 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.004360 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.004951 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.011261 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016685 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | 0.003802 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.004348 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.004040 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | 0.005028 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.006227 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.007143 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.009529 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003936 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.005261 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.005049 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.006473 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | -0.003804 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.009072 |
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.004386 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.011261 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.009529 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.004309 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.005266 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005725 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.004309 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.005266 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.004360 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004951 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011261 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003936 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005261 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005028 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006227 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007143 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009529 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016685 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003802 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005725 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004348 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003804 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.009072 |
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.004386 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005049 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006473 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.003666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4896 %
Double Excitation Contribution (+/-): 0.0651 % / 0.4453 %
||T1||/||T2|| : 13.9613
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 | | 0.696511 |
| 3 2 | 2 2 | 10 | | 0.696511 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016733 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014289
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 : -459.6627120909748214
Iter. 1: Coupled cluster CC3 energy : -459.6647676323228779
Iter. 2: Coupled cluster CC3 energy : -459.6648936944939692
Iter. 3: Coupled cluster CC3 energy : -459.6649126622423864
Iter. 4: Coupled cluster CC3 energy : -459.6649124844670951
Iter. 5: Coupled cluster CC3 energy : -459.6649126167509962
Iter. 6: Coupled cluster CC3 energy : -459.6649126164814447
CC3 energy converged to within 0.10D-07 is -459.664912616481
Final 2-norm of the CC vector function: 1.12203365D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.4960425381
Total RSTAR energy: -459.6627120910
Total CC3 energy: -459.6649126165
+--------------------------------------------+
! 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= 0.842976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6048008382 16.4574679782
2 0.8117134734 22.0878471944
3 0.8407872157 22.8789839654
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.060111778302883
@@ 1 2 -458.853199143033976
@@ 1 3 -458.824125400775642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5870 %
Double Excitation Contribution : 5.4130 %
||T1||/||T2|| : 4.1802
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 | | 0.969600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091399 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055743 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.071357 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055743 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.071357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194512
Printed all double excitations greater than 0.046532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4805 %
Double Excitation Contribution : 4.5195 %
||T1||/||T2|| : 4.5963
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 | | 0.888105 |
| 2 2 | 1 2 | 44 | | 0.229100 |
| 3 3 | 1 2 | 50 | | 0.229100 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.079789 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043226 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043226 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048481 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046665 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046665 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048481 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046665 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195428
Printed all double excitations greater than 0.042518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2868 %
Double Excitation Contribution : 2.7132 %
||T1||/||T2|| : 5.9880
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 | | 0.695267 |
| 3 3 | 1 2 | 50 | | -0.695267 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.038394 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.038394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197268
Printed all double excitations greater than 0.032944
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= 0.840787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604801 16.457475
2 0.811714 22.087875
3 0.840789 22.879033
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 -458.824123588388659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5870 %
Double Excitation Contribution : 5.4130 %
||T1||/||T2|| : 4.1802
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 | | 0.969600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091399 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055743 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.071357 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055743 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.071357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194512
Printed all double excitations greater than 0.046532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4805 %
Double Excitation Contribution : 4.5195 %
||T1||/||T2|| : 4.5963
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 | | 0.888105 |
| 2 2 | 1 2 | 44 | | 0.229100 |
| 3 3 | 1 2 | 50 | | 0.229100 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.079789 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043226 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043226 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048481 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046665 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046665 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048481 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046665 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195428
Printed all double excitations greater than 0.042518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2868 %
Double Excitation Contribution : 2.7132 %
||T1||/||T2|| : 5.9880
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 | | 0.695267 |
| 3 3 | 1 2 | 50 | | -0.695267 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.038394 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.038394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197268
Printed all double excitations greater than 0.032944
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= 0.811714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604817 16.457920
2 0.811732 22.088356
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.853180446241424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5932 %
Double Excitation Contribution : 5.4068 %
||T1||/||T2|| : 4.1827
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 | | 0.969632 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091343 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055690 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.071315 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055690 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.071315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194518
Printed all double excitations greater than 0.046505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4833 %
Double Excitation Contribution : 4.5167 %
||T1||/||T2|| : 4.5978
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 | | 0.888127 |
| 2 2 | 1 2 | 44 | | 0.229089 |
| 3 3 | 1 2 | 50 | | 0.229089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.079764 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.043210 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.043210 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.048465 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046651 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046651 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.048465 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046651 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195431
Printed all double excitations greater than 0.042505
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.604817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.604912 16.460492
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.060000639942700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6363 %
Double Excitation Contribution : 5.3637 %
||T1||/||T2|| : 4.2004
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 | | 0.969852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.091010 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.055350 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.071032 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.055350 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.071032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.194562
Printed all double excitations greater than 0.046319
--------------------------
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= 0.770782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5910088352 16.0821684849
2 0.7239439270 19.6995163435
3 0.7694950010 20.9390241192
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.073903781326976
@@ 1 2 -458.940968689501688
@@ 1 3 -458.895417615506801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5346 %
Double Excitation Contribution (+/-): 0.2491 % / 1.2163 %
||T1||/||T2|| : 8.2001
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 | | 0.980314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.039452 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028605 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035090 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028605 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2862 %
Double Excitation Contribution (+/-): 0.1078 % / 0.6060 %
||T1||/||T2|| : 11.7941
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 | | 0.870002 |
| 2 2 | 1 2 | 44 | | -0.295911 |
| 3 3 | 1 2 | 50 | | -0.295910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019631 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019792 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018128 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019792 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018128 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.017068 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.017068 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.017068 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.017068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4419 %
Double Excitation Contribution (+/-): 0.1164 % / 0.4417 %
||T1||/||T2|| : 13.3484
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 | | 0.401727 |
| 2 2 | 1 2 | 44 | | 0.624627 |
| 3 3 | 1 2 | 50 | | 0.624633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005545 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.003362 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009415 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.006715 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002994 |
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.003006 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003478 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003124 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.010243 |
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.002999 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003235 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005712 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003405 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005920 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006417 |
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003370 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003860 |
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003079 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003413 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005827 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005628 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.008930 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006420 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.011858 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.004412 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006843 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006101 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004292 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003804 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006352 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004568 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003318 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005712 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003405 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005920 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006417 |
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003370 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003860 |
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003079 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003413 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005827 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005628 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.008930 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006420 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.011858 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.004412 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006843 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006101 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004292 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003805 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006353 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004568 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003318 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003612 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012130 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004129 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004129 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006568 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003612 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003272 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007765 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005131 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.009544 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003089 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008494 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005005 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012396 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005450 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005730 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007939 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.004935 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.010440 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004312 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.006493 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.010327 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005419 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003965 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003860 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012396 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004292 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.010440 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003804 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003965 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.004330 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004508 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.007761 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004217 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004508 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.007761 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010926 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004217 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003272 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007765 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005131 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.009544 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003089 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003860 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012396 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004292 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.010441 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003804 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003965 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008494 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005005 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012396 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005450 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005730 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007939 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.004935 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.010441 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004312 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.006493 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.010327 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005419 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003965 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004509 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.007761 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004218 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.004330 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004509 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.007761 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004217 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.002988
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= 0.769495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591008 16.082145
2 0.723944 19.699525
3 0.769495 20.939037
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 -458.895417140037978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5346 %
Double Excitation Contribution (+/-): 0.2491 % / 1.2163 %
||T1||/||T2|| : 8.2001
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 | | 0.980315 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.039452 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028605 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035090 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028605 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2862 %
Double Excitation Contribution (+/-): 0.1078 % / 0.6060 %
||T1||/||T2|| : 11.7941
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 | | 0.870004 |
| 2 2 | 1 2 | 44 | | -0.295908 |
| 3 3 | 1 2 | 50 | | -0.295907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019631 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019792 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018128 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019792 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018128 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.017068 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.017068 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.017068 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.017068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4419 %
Double Excitation Contribution (+/-): 0.1164 % / 0.4417 %
||T1||/||T2|| : 13.3484
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 | | 0.401725 |
| 2 2 | 1 2 | 44 | | 0.624628 |
| 3 3 | 1 2 | 50 | | 0.624634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005545 |
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.003362 |
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.009415 |
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.006715 |
| 1 1 1 1 | 8 2 5 4 | 40 26 | (-) 806 | -0.002994 |
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.003006 |
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.003478 |
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003124 |
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.010243 |
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.002999 |
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003235 |
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005712 |
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003405 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005920 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.006417 |
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003370 |
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003860 |
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003079 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.003413 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005827 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005628 |
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.008930 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006420 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.011858 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.004412 |
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006843 |
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.006101 |
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004292 |
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003804 |
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006352 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004568 |
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.003318 |
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005712 |
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003405 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005920 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.006417 |
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003370 |
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003860 |
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003079 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.003413 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005827 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005628 |
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.008930 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006420 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.011858 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.004412 |
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006843 |
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.006101 |
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004292 |
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003805 |
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006353 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004568 |
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.003318 |
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003612 |
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012130 |
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004129 |
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004129 |
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006568 |
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003612 |
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003272 |
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007765 |
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005131 |
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.009544 |
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003089 |
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008494 |
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.005005 |
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012396 |
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005450 |
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005730 |
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007939 |
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.004935 |
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.010440 |
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004312 |
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.006493 |
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.010327 |
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005419 |
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003965 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003860 |
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012396 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004292 |
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.010440 |
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003804 |
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003965 |
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.004330 |
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.004508 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.007761 |
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004217 |
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.004508 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.007761 |
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.010926 |
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004217 |
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003272 |
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007765 |
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005131 |
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.009544 |
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003089 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003860 |
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012396 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004292 |
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.010441 |
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003804 |
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003965 |
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008494 |
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.005005 |
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012396 |
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005450 |
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005730 |
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007939 |
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.004935 |
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.010441 |
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004312 |
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.006493 |
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.010327 |
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005419 |
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003965 |
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.004509 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.007761 |
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004218 |
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.004330 |
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.004509 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.007761 |
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004217 |
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.003478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.002988
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= 0.723944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591024 16.082581
2 0.723957 19.699862
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.940955972002826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5369 %
Double Excitation Contribution (+/-): 0.2486 % / 1.2145 %
||T1||/||T2|| : 8.2066
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 | | 0.980330 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.039422 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028570 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.035065 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028570 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.035065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198532
Printed all double excitations greater than 0.024192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2863 %
Double Excitation Contribution (+/-): 0.1078 % / 0.6059 %
||T1||/||T2|| : 11.7946
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 | | 0.870003 |
| 2 2 | 1 2 | 44 | | -0.295910 |
| 3 3 | 1 2 | 50 | | -0.295909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019631 |
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019792 |
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018128 |
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019792 |
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018128 |
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.017069 |
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.017069 |
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.017069 |
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.017069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016896
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591075 16.083958
Converged root to diff. -0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.073838032855122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5442 %
Double Excitation Contribution (+/-): 0.2474 % / 1.2084 %
||T1||/||T2|| : 8.2274
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 | | 0.980370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.039323 |
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.028460 |
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034977 |
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.028460 |
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024131
*******************************************************************************
--------------------------
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= 0.867105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4210766150 11.4580775530
2 0.6291316057 17.1195418409
3 0.8657937897 23.5594474587
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.243836001465240
@@ 2 2 -459.035781010797962
@@ 2 3 -458.799118826761060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8750 %
Double Excitation Contribution : 3.1250 %
||T1||/||T2|| : 5.5678
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 | | 0.981920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.039085 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.076490 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039482 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055932 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4098 %
Double Excitation Contribution : 2.5902 %
||T1||/||T2|| : 6.1325
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 | | 0.973124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042172 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.055704 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042545 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033519 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8700 %
Double Excitation Contribution : 4.1300 %
||T1||/||T2|| : 4.8180
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 | | 0.965473 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.057496 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.052812 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.050528 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195826
Printed all double excitations greater than 0.040645
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= 0.865794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421077 11.458089
2 0.629133 17.119572
3 0.865794 23.559463
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 -458.799118243618523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8750 %
Double Excitation Contribution : 3.1250 %
||T1||/||T2|| : 5.5678
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 | | 0.981920 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.039085 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.076490 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039482 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055932 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4098 %
Double Excitation Contribution : 2.5902 %
||T1||/||T2|| : 6.1325
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 | | 0.973124 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042172 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.055704 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042545 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033519 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8700 %
Double Excitation Contribution : 4.1300 %
||T1||/||T2|| : 4.8180
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 | | 0.965473 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.057496 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.052812 |
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.050528 |
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195826
Printed all double excitations greater than 0.040645
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= 0.629133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421194 11.461278
2 0.629327 17.124865
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= 0.629327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421194 11.461276
2 0.629327 17.124861
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 -459.035585541223725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8976 %
Double Excitation Contribution : 3.1024 %
||T1||/||T2|| : 5.5887
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 | -0.038892 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.076136 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039357 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055579 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4199 %
Double Excitation Contribution : 2.5801 %
||T1||/||T2|| : 6.1447
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 | | 0.973173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.042105 |
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.055553 |
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.042405 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033487 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032126
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421287 11.463807
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 -459.243625434537080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9145 %
Double Excitation Contribution : 3.0855 %
||T1||/||T2|| : 5.6045
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 | | 0.982121 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.038754 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.075869 |
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039269 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.055316 |
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035131
*******************************************************************************
--------------------------
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= 0.837282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4077239232 11.0947323257
2 0.5773997993 15.7118477827
3 0.8363226469 22.7574968690
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.257188693285457
@@ 2 2 -459.087512817139043
@@ 2 3 -458.828589969553775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1101 %
Double Excitation Contribution (+/-): 0.1917 % / 0.6982 %
||T1||/||T2|| : 10.5535
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 | | 0.990079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019776 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032824 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020925 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028626 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
||T1||/||T2|| : 13.6743
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 | | 0.973169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014640 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020055 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.014911 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017365 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9958 %
Double Excitation Contribution (+/-): 0.1479 % / 0.8563 %
||T1||/||T2|| : 9.9288
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 | | 0.965679 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032158 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020042
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= 0.836323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407724 11.094729
2 0.577400 15.711863
3 0.836323 22.757497
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 -458.828589947936450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1101 %
Double Excitation Contribution (+/-): 0.1917 % / 0.6982 %
||T1||/||T2|| : 10.5535
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 | | 0.990079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019776 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032824 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020925 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028626 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
||T1||/||T2|| : 13.6743
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 | | 0.973169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014640 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020055 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.014911 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017365 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9958 %
Double Excitation Contribution (+/-): 0.1479 % / 0.8563 %
||T1||/||T2|| : 9.9288
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 | | 0.965679 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032158 |
| 2 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | -0.022035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020042
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= 0.577400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407839 11.097877
2 0.577585 15.716878
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= 0.577585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407839 11.097877
2 0.577585 15.716876
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 -459.087328048996824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1171 %
Double Excitation Contribution (+/-): 0.1901 % / 0.6927 %
||T1||/||T2|| : 10.5956
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 | | 0.990113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019674 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032661 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020763 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028439 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4699 %
Double Excitation Contribution (+/-): 0.0732 % / 0.4569 %
||T1||/||T2|| : 13.6983
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 | | 0.973178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014620 |
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.020007 |
| 1 1 2 1 | 2 6 1 3 | 17 22 | (-) 710 | -0.014886 |
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017345 |
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014562
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407909 11.099769
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 -459.257003609543688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1210 %
Double Excitation Contribution (+/-): 0.1893 % / 0.6898 %
||T1||/||T2|| : 10.6189
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 | | 0.990134 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019618 |
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032576 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020682 |
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.028345 |
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.018779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018751
*******************************************************************************
--------------------------
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= 0.867105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4210766150 11.4580775530
2 0.6291316057 17.1195418409
3 0.8657937897 23.5594474587
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.243836001465240
@@ 3 2 -459.035781010797962
@@ 3 3 -458.799118826761060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8750 %
Double Excitation Contribution : 3.1250 %
||T1||/||T2|| : 5.5678
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 | | 0.981920 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041500 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.039085 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055932 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.076490 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4098 %
Double Excitation Contribution : 2.5902 %
||T1||/||T2|| : 6.1325
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 | | 0.973124 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033519 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042172 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.055704 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042545 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8700 %
Double Excitation Contribution : 4.1300 %
||T1||/||T2|| : 4.8180
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 | | 0.965473 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.050528 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043933 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.057496 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.052812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195826
Printed all double excitations greater than 0.040645
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= 0.865794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421077 11.458089
2 0.629133 17.119572
3 0.865794 23.559463
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 -458.799118243618523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8750 %
Double Excitation Contribution : 3.1250 %
||T1||/||T2|| : 5.5678
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 | | 0.981920 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041500 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.039085 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055932 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.076490 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196850
Printed all double excitations greater than 0.035355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4098 %
Double Excitation Contribution : 2.5902 %
||T1||/||T2|| : 6.1325
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 | | 0.973124 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033519 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042172 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.055704 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042545 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197393
Printed all double excitations greater than 0.032188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8700 %
Double Excitation Contribution : 4.1300 %
||T1||/||T2|| : 4.8180
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 | | 0.965473 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.050528 |
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043933 |
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.057496 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.052812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195826
Printed all double excitations greater than 0.040645
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= 0.629133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421194 11.461278
2 0.629327 17.124865
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= 0.629327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421194 11.461276
2 0.629327 17.124861
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 -459.035585541223725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8976 %
Double Excitation Contribution : 3.1024 %
||T1||/||T2|| : 5.5887
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 | 0.041290 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.038892 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055579 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.076136 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4199 %
Double Excitation Contribution : 2.5801 %
||T1||/||T2|| : 6.1447
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 | | 0.973173 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033487 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.042105 |
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.055553 |
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.042405 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032126
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.421194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.421287 11.463807
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 -459.243625434537080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9145 %
Double Excitation Contribution : 3.0855 %
||T1||/||T2|| : 5.6045
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 | | 0.982121 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041131 |
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.038754 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.055316 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.075869 |
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035131
*******************************************************************************
--------------------------
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= 0.837282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4077239232 11.0947323257
2 0.5773997993 15.7118477827
3 0.8363226469 22.7574968690
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.257188693285514
@@ 3 2 -459.087512817139043
@@ 3 3 -458.828589969553775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1101 %
Double Excitation Contribution (+/-): 0.1917 % / 0.6982 %
||T1||/||T2|| : 10.5535
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 | | 0.990079 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019776 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028626 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032824 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018940 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
||T1||/||T2|| : 13.6743
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 | | 0.973169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014640 |
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.014911 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017365 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020055 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9958 %
Double Excitation Contribution (+/-): 0.1479 % / 0.8563 %
||T1||/||T2|| : 9.9288
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 | | 0.965679 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.032158 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.022035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020042
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= 0.836323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407724 11.094729
2 0.577400 15.711863
3 0.836323 22.757497
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 -458.828589947936450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1101 %
Double Excitation Contribution (+/-): 0.1917 % / 0.6982 %
||T1||/||T2|| : 10.5535
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 | | 0.990079 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019776 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028626 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032824 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018940 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.0734 % / 0.4586 %
||T1||/||T2|| : 13.6743
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 | | 0.973169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014640 |
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.014911 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017365 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020055 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9958 %
Double Excitation Contribution (+/-): 0.1479 % / 0.8563 %
||T1||/||T2|| : 9.9288
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 | | 0.965679 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.032158 |
| 1 2 3 2 | 3 1 1 2 | 20 44 | (-) 1439 | -0.022035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020042
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= 0.577400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407839 11.097877
2 0.577585 15.716878
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= 0.577585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407839 11.097877
2 0.577585 15.716876
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 -459.087328048996824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1171 %
Double Excitation Contribution (+/-): 0.1901 % / 0.6927 %
||T1||/||T2|| : 10.5956
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 | | 0.990113 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019674 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028439 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032661 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018836 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4699 %
Double Excitation Contribution (+/-): 0.0732 % / 0.4569 %
||T1||/||T2|| : 13.6983
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 | | 0.973178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014620 |
| 4 1 2 1 | 1 6 2 3 | 17 22 | (-) 710 | -0.014886 |
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017345 |
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.020007 |
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.014562
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407909 11.099769
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 -459.257003609543688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1210 %
Double Excitation Contribution (+/-): 0.1893 % / 0.6898 %
||T1||/||T2|| : 10.6189
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 | | 0.990134 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019618 |
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.028345 |
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032576 |
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.018779 |
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018751
*******************************************************************************
--------------------------
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= 0.935932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8393433255 22.8396937137
2 0.8406991614 22.8765878853
3 0.9340196213 25.4159667736
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.825569291001102
@@ 4 2 -458.824213455103347
@@ 4 3 -458.730892995225304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1376 %
Double Excitation Contribution : 2.8624 %
||T1||/||T2|| : 5.8254
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 | | -0.692935 |
| 3 2 | 1 2 | 9 | | 0.692935 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007438 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020721 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007438 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010794 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010794 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023125 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007597 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020721 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023125 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007597 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015828 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007277 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031019 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031019 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006973 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012247 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021575 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021575 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014925 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007353 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008864 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010949 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031019 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021575 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006973 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014925 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015828 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012247 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007353 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007277 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008864 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031019 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021575 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010949 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030387 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019321 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025460 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018165 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007289 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030387 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030387 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018165 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019321 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007638 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019321 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007289 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030387 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019321 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025460 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007638 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025460 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025460 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022380 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019422 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022380 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022784 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012407 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007852 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014443 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010805 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012553 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019422 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022784 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008251 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007356 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006820 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008436 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014443 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022380 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019422 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006801 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006801 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022380 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022784 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008251 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010805 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012553 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019422 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022784 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012407 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007852 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008436 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014443 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007356 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006820 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.006767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9155 %
Double Excitation Contribution : 3.0845 %
||T1||/||T2|| : 5.6053
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 | | 0.693937 |
| 3 2 | 1 2 | 9 | | 0.693937 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.038653 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.038653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196891
Printed all double excitations greater than 0.035126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3398 %
Double Excitation Contribution : 2.6602 %
||T1||/||T2|| : 6.0491
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 | | 0.694053 |
| 3 2 | 2 2 | 10 | | -0.694053 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033025 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033025 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033025 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197322
Printed all double excitations greater than 0.032620
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= 0.934020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839345 22.839732
2 0.840701 22.876636
3 0.934021 25.416007
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 -458.730891511881623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1376 %
Double Excitation Contribution : 2.8624 %
||T1||/||T2|| : 5.8254
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 | | -0.692935 |
| 3 2 | 1 2 | 9 | | 0.692935 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007438 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020721 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007438 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010794 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010794 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023125 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007597 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020721 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023125 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007597 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015828 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007277 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031019 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031019 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006973 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012247 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021575 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021575 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014925 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007353 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008864 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010949 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031019 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021575 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006973 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014925 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015828 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012247 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007353 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007277 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008864 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031019 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021575 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010949 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030387 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019321 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025460 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018165 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007289 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030387 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030387 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018165 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019321 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007638 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019321 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007289 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030387 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019321 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025460 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007638 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025460 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025460 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022380 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019422 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022380 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022784 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012407 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007852 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014443 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010805 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012553 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019422 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022784 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008251 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007356 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006821 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008436 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014443 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022380 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019422 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006801 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006801 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022380 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022784 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008251 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010805 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012553 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019422 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022784 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012407 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007852 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008436 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014443 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007356 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006821 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.006767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9155 %
Double Excitation Contribution : 3.0845 %
||T1||/||T2|| : 5.6053
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 | | 0.693937 |
| 3 2 | 1 2 | 9 | | 0.693937 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.038653 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.038653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196891
Printed all double excitations greater than 0.035126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3398 %
Double Excitation Contribution : 2.6602 %
||T1||/||T2|| : 6.0491
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 | | 0.694053 |
| 3 2 | 2 2 | 10 | | -0.694053 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033026 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033026 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033026 |
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197322
Printed all double excitations greater than 0.032620
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= 0.840701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839417 22.841712
2 0.840789 22.879029
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.824123741971846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1426 %
Double Excitation Contribution : 2.8574 %
||T1||/||T2|| : 5.8307
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 | | -0.692957 |
| 3 2 | 1 2 | 9 | | 0.692957 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007435 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020713 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007435 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010782 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010782 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023110 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007596 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020713 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023110 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007596 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015818 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007271 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031006 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031006 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006960 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012231 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021563 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021563 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014925 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007345 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008861 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010946 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031006 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021563 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006960 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014925 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015818 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012231 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007345 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007271 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008861 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031006 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021563 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010946 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030362 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019296 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025452 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018002 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007261 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030362 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030362 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018002 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019296 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007622 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019296 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007261 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030362 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019296 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025452 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007622 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025452 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025452 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022364 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019406 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022364 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022765 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012400 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007844 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014434 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010783 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012544 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019406 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022765 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008240 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007330 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006816 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008429 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014434 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022364 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019406 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006791 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006791 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022364 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022765 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008240 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010783 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012544 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019406 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022765 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012400 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007844 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008429 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014434 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007330 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006816 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197122
Printed all double excitations greater than 0.006762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9305 %
Double Excitation Contribution : 3.0695 %
||T1||/||T2|| : 5.6195
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 | | 0.693992 |
| 3 2 | 1 2 | 9 | | 0.693992 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.038318 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.038318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196907
Printed all double excitations greater than 0.035040
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.839417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839418 22.841736
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 -458.825494236821783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1426 %
Double Excitation Contribution : 2.8574 %
||T1||/||T2|| : 5.8307
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 | | -0.692957 |
| 3 2 | 1 2 | 9 | | 0.692957 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007435 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.020713 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007435 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010782 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010782 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.023110 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007596 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.020713 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.023110 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007596 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015818 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | 323 | -0.007271 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031006 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031006 |
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006960 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.012231 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021563 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021563 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014925 |
| 1 2 3 1 | 8 2 1 5 | 25 14 | 454 | -0.007345 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.008861 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.010946 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031006 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021563 |
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | 0.006960 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014925 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015818 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.012231 |
| 3 1 1 2 | 2 4 5 2 | 14 27 | 872 | 0.007345 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | 901 | 0.007271 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.008861 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031006 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021563 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.010946 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030362 |
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.019296 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025452 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018002 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | 0.007261 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030362 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030362 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018002 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.019296 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007622 |
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.019296 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.007261 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030362 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.019296 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025452 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007622 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025452 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025452 |
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022364 |
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019406 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022364 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022765 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012400 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007844 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014434 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.010783 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012544 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019406 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022765 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008240 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007330 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006816 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008429 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014434 |
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022364 |
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019406 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | 1531 | -0.006791 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | 1843 | 0.006791 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022364 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022765 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.008240 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.010783 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012544 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019406 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022765 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012400 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007844 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008429 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014434 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007330 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006816 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197122
Printed all double excitations greater than 0.006762
*******************************************************************************
--------------------------
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= 0.896046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8046433904 21.8954604492
2 0.8403742160 22.8677456726
3 0.8943348627 24.3360895600
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.860269226043670
@@ 4 2 -458.824538400450876
@@ 4 3 -458.770577753828036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3544 %
Double Excitation Contribution (+/-): 0.0961 % / 0.5496 %
||T1||/||T2|| : 12.4050
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 | | 0.699338 |
| 3 2 | 1 2 | 9 | | 0.699338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003476 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009851 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003476 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005229 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005229 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010774 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003670 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009851 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010774 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003670 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004106 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009563 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005978 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007673 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006634 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005066 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015151 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003524 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003541 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006621 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004690 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007892 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004183 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004503 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010753 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007468 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004482 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003969 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005322 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005066 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015151 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003541 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004503 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010753 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004106 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003524 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007468 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009563 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006621 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005978 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004690 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004482 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007673 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007892 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003969 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006634 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005322 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004183 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007121 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003832 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004672 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005036 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009381 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004184 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015644 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007121 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009381 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009797 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004136 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004184 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003832 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012202 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015644 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009797 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008402 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012713 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004672 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004136 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009428 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012713 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005036 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003951 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004363 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011320 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012155 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003903 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003598 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003918 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005092 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006191 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007114 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009673 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005783 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005012 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004697 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003238 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006747 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003489 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003750 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007029 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003651 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003283 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004267 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003239 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005493 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003651 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003283 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004267 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003239 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003951 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004363 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011320 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005783 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005012 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005092 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006191 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007114 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009673 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012155 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003903 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003598 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005493 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003750 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007029 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004697 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003238 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006747 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003489 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0117 %
Double Excitation Contribution (+/-): 0.1512 % / 0.8370 %
||T1||/||T2|| : 10.0093
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 | | 0.700161 |
| 3 2 | 1 2 | 9 | | -0.700161 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.024585 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.021492 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023396 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.021492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4677 %
Double Excitation Contribution (+/-): 0.0680 % / 0.4643 %
||T1||/||T2|| : 13.6698
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 | | 0.696243 |
| 3 2 | 2 2 | 10 | | 0.696243 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016966 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014592
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= 0.894335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804644 21.895487
2 0.840375 22.867771
3 0.894336 24.336117
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 -458.770576738085367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3544 %
Double Excitation Contribution (+/-): 0.0961 % / 0.5496 %
||T1||/||T2|| : 12.4050
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 | | 0.699338 |
| 3 2 | 1 2 | 9 | | 0.699338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003476 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009851 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003476 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005229 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005229 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010774 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003670 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009851 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010774 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003670 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004106 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009563 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005978 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007673 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006634 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005066 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015151 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003524 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003541 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006621 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004690 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007892 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004183 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004503 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010753 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007468 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004482 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003969 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005322 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005066 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015151 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003541 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004503 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010753 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004106 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003524 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007468 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009563 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006621 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005978 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004690 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004482 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007673 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007892 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003969 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006634 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005322 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004183 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007121 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003832 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004672 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005036 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009381 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004184 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015644 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007121 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009381 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009797 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004136 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004184 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003832 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012202 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015644 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009797 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008402 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012713 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004672 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004136 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009428 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012713 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005036 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003951 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004363 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011320 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012155 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003903 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003598 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003918 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005092 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006191 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007114 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009673 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005783 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005012 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004697 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003238 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006747 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003489 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003750 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007029 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003651 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003283 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004267 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003239 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005493 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003651 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003283 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004267 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003239 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003951 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004363 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011320 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005783 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005012 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005092 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006191 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007114 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009673 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012155 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003903 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003598 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005493 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003750 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007029 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004697 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003238 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006747 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003489 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0117 %
Double Excitation Contribution (+/-): 0.1512 % / 0.8370 %
||T1||/||T2|| : 10.0093
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 | | 0.700161 |
| 3 2 | 1 2 | 9 | | -0.700161 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.024585 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.021492 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023396 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.021492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4677 %
Double Excitation Contribution (+/-): 0.0680 % / 0.4643 %
||T1||/||T2|| : 13.6698
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 | | 0.696244 |
| 3 2 | 2 2 | 10 | | 0.696244 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.016966 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.016966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.014592
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= 0.840375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804675 21.896314
2 0.840428 22.869199
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.824484992896998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3544 %
Double Excitation Contribution (+/-): 0.0961 % / 0.5496 %
||T1||/||T2|| : 12.4050
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 | | 0.699338 |
| 3 2 | 1 2 | 9 | | 0.699338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003476 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009851 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003476 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005229 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004588 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005229 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010774 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003670 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004588 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009851 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010774 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003670 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004106 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009563 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005978 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007673 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006634 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005066 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015151 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003524 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003541 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006621 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004690 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007892 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004183 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004503 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010753 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007468 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004482 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003969 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005322 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005066 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015151 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003541 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004503 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010753 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004106 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003524 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007468 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009563 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006621 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005978 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004690 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004482 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007673 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007892 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003969 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006634 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005322 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004183 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007121 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003832 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004672 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005036 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009381 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004184 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015644 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007121 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009381 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009797 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004136 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004184 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003832 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012202 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015644 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009797 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008402 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012713 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004672 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004136 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009428 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012713 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005036 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003951 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004363 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011320 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012155 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003903 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003598 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003918 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005092 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006191 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007114 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009673 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005783 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005012 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004697 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003238 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006747 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003489 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003750 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007029 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003651 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003283 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004267 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003239 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005493 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003651 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003283 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004267 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003239 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003951 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004363 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011320 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005783 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005012 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005092 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006191 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007114 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009673 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012155 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003903 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003598 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005493 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003750 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007029 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004697 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003238 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006747 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003489 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0164 %
Double Excitation Contribution (+/-): 0.1506 % / 0.8330 %
||T1||/||T2|| : 10.0332
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 | | 0.700183 |
| 3 2 | 1 2 | 9 | | -0.700183 |
+-----------------------------------------------------------------------------+
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.024230 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.021352 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023287 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.021352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019836
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.804675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804716 21.897445
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.860196293408592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3555 %
Double Excitation Contribution (+/-): 0.0959 % / 0.5486 %
||T1||/||T2|| : 12.4160
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 | | 0.699343 |
| 3 2 | 1 2 | 9 | | 0.699343 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003474 |
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009843 |
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003474 |
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005223 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004587 |
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005223 |
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010765 |
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003670 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004587 |
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009843 |
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010765 |
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003670 |
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004101 |
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009550 |
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005974 |
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007667 |
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006631 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005067 |
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015142 |
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003522 |
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003540 |
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006611 |
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004687 |
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007884 |
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004185 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004500 |
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010747 |
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007454 |
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004477 |
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003967 |
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005317 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005067 |
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015142 |
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003540 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004500 |
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010747 |
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004101 |
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003522 |
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007454 |
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009550 |
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006611 |
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005974 |
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.004687 |
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004477 |
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007667 |
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007884 |
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003967 |
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006631 |
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005317 |
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004185 |
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.007117 |
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003829 |
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004671 |
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005033 |
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009352 |
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.004175 |
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015619 |
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.007117 |
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009352 |
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009787 |
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004131 |
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.004175 |
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003829 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.012194 |
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015619 |
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009787 |
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008394 |
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012706 |
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004671 |
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004131 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009422 |
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012706 |
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005033 |
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003948 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004361 |
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011312 |
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012147 |
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003900 |
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003599 |
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004553 |
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003914 |
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.005084 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006185 |
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007110 |
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009667 |
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005780 |
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.005008 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004693 |
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003235 |
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006739 |
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003488 |
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003749 |
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007025 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003646 |
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003278 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004266 |
| 2 1 3 1 | 3 2 2 4 | 17 26 | (-) 1531 | 0.003233 |
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005490 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003646 |
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003278 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004266 |
| 3 2 2 2 | 1 2 1 2 | 6 45 | (-) 1843 | 0.003233 |
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003948 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004361 |
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011312 |
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005780 |
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.005008 |
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.005084 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006185 |
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007110 |
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009667 |
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012147 |
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003900 |
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003599 |
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005490 |
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004553 |
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003749 |
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007025 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004693 |
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003235 |
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006739 |
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003488 |
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.003211
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.4960425381
Total MP2 energy: -459.6485751732
Total CC2 energy: -459.6489262737
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6154414 | 16.74701 | 135073.779 | 97.05 |
| ^1A1 | 2 | 0.8233401 | 22.40422 | 180702.265 | 97.87 |
| ^1A1 | 3 | 0.8478948 | 23.07239 | 186091.396 | 98.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.6001783 | 16.33168 | 131723.909 | 99.14 |
| ^3A1 | 2 | 0.7298265 | 19.85959 | 160178.411 | 99.63 |
| ^3A1 | 3 | 0.7739301 | 21.05971 | 169858.014 | 99.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4251380 | 11.56859 | 93306.998 | 98.01 |
| ^1B1 | 2 | 0.6346271 | 17.26908 | 139284.540 | 98.57 |
| ^1B1 | 3 | 0.8763273 | 23.84608 | 192331.612 | 98.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4110859 | 11.18622 | 90222.932 | 99.38 |
| ^3B1 | 2 | 0.5810312 | 15.81066 | 127521.613 | 99.67 |
| ^3B1 | 3 | 0.8448705 | 22.99010 | 185427.644 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4251380 | 11.56859 | 93306.998 | 98.01 |
| ^1B2 | 2 | 0.6346271 | 17.26908 | 139284.540 | 98.57 |
| ^1B2 | 3 | 0.8763273 | 23.84608 | 192331.612 | 98.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4110859 | 11.18622 | 90222.932 | 99.38 |
| ^3B2 | 2 | 0.5810312 | 15.81066 | 127521.613 | 99.67 |
| ^3B2 | 3 | 0.8448705 | 22.99010 | 185427.644 | 99.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8473242 | 23.05686 | 185966.163 | 98.63 |
| ^1A2 | 2 | 0.8478947 | 23.07239 | 186091.373 | 98.61 |
| ^1A2 | 3 | 0.9416522 | 25.62366 | 206668.765 | 98.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8102340 | 22.04759 | 177825.805 | 99.64 |
| ^3A2 | 2 | 0.8496428 | 23.11996 | 186475.040 | 99.59 |
| ^3A2 | 3 | 0.8995487 | 24.47796 | 197428.110 | 99.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.0334848481
2 ^1A1 -458.8255861636
3 ^1A1 -458.8010314796
1 ^3A1 -459.0487479792
2 ^3A1 -458.9190997282
3 ^3A1 -458.8749962111
1 ^1B1 -459.2237883054
2 ^1B1 -459.0142992060
3 ^1B1 -458.7725989606
1 ^3B1 -459.2378403460
2 ^3B1 -459.0678950460
3 ^3B1 -458.8040557525
1 ^1B2 -459.2237883054
2 ^1B2 -459.0142992060
3 ^1B2 -458.7725989606
1 ^3B2 -459.2378403460
2 ^3B2 -459.0678950460
3 ^3B2 -458.8040557525
1 ^1A2 -458.8016020807
2 ^1A2 -458.8010315807
3 ^1A2 -458.7072740832
1 ^3A2 -458.8386922842
2 ^3A2 -458.7992834696
3 ^3A2 -458.7493776079
Total SCF energy: -459.4960425381
Total RSTAR energy: -459.6489262737
Total CCSD energy: -459.6627120910
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6057519 | 16.48335 | 132947.184 | 95.21 |
| ^1A1 | 2 | 0.8128872 | 22.11979 | 178408.124 | 95.82 |
| ^1A1 | 3 | 0.8429758 | 22.93854 | 185011.806 | 97.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5917175 | 16.10145 | 129866.970 | 98.70 |
| ^3A1 | 2 | 0.7249172 | 19.72600 | 159100.932 | 99.33 |
| ^3A1 | 3 | 0.7707825 | 20.97406 | 169167.195 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4220450 | 11.48443 | 92628.171 | 97.16 |
| ^1B1 | 2 | 0.6311201 | 17.17365 | 138514.851 | 97.55 |
| ^1B1 | 3 | 0.8671054 | 23.59514 | 190307.631 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4085598 | 11.11748 | 89668.521 | 99.19 |
| ^3B1 | 2 | 0.5789185 | 15.75317 | 127057.921 | 99.49 |
| ^3B1 | 3 | 0.8372824 | 22.78361 | 183762.243 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4220450 | 11.48443 | 92628.171 | 97.16 |
| ^1B2 | 2 | 0.6311201 | 17.17365 | 138514.851 | 97.55 |
| ^1B2 | 3 | 0.8671054 | 23.59514 | 190307.631 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4085598 | 11.11748 | 89668.521 | 99.19 |
| ^3B2 | 2 | 0.5789185 | 15.75317 | 127057.921 | 99.49 |
| ^3B2 | 3 | 0.8372824 | 22.78361 | 183762.243 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8413939 | 22.89549 | 184664.623 | 97.30 |
| ^1A2 | 2 | 0.8429757 | 22.93854 | 185011.777 | 97.28 |
| ^1A2 | 3 | 0.9359319 | 25.46800 | 205413.305 | 97.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8066866 | 21.95106 | 177047.241 | 99.40 |
| ^3A2 | 2 | 0.8424704 | 22.92478 | 184900.872 | 99.16 |
| ^3A2 | 3 | 0.8960457 | 24.38265 | 196659.308 | 99.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.0569601456
2 ^1A1 -458.8498248579
3 ^1A1 -458.8197362713
1 ^3A1 -459.0709946334
2 ^3A1 -458.9377948973
3 ^3A1 -458.8919296296
1 ^1B1 -459.2406670871
2 ^1B1 -459.0315919856
3 ^1B1 -458.7956067153
1 ^3B1 -459.2541522431
2 ^3B1 -459.0837935995
3 ^3B1 -458.8254296966
1 ^1B2 -459.2406670871
2 ^1B2 -459.0315919856
3 ^1B2 -458.7956067153
1 ^3B2 -459.2541522431
2 ^3B2 -459.0837935995
3 ^3B2 -458.8254296966
1 ^1A2 -458.8213181535
2 ^1A2 -458.8197364000
3 ^1A2 -458.7267801998
1 ^3A2 -458.8560254990
2 ^3A2 -458.8202417197
3 ^3A2 -458.7666663461
Total SCF energy: -459.4960425381
Total RSTAR energy: -459.6627120910
Total CC3 energy: -459.6649126165
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.6049120 | 16.46049 | 132762.832 | 94.64 |
| ^1A1 | 2 | 0.8117322 | 22.08836 | 178154.617 | 95.48 |
| ^1A1 | 3 | 0.8407890 | 22.87903 | 184531.860 | 97.29 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.5910746 | 16.08396 | 129725.875 | 98.54 |
| ^3A1 | 2 | 0.7239566 | 19.69986 | 158890.116 | 99.29 |
| ^3A1 | 3 | 0.7694955 | 20.93904 | 168884.734 | 99.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4212872 | 11.46381 | 92461.848 | 96.91 |
| ^1B1 | 2 | 0.6293271 | 17.12486 | 138121.327 | 97.42 |
| ^1B1 | 3 | 0.8657944 | 23.55946 | 190019.899 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.4079090 | 11.09977 | 89525.678 | 99.12 |
| ^3B1 | 2 | 0.5775846 | 15.71688 | 126765.159 | 99.47 |
| ^3B1 | 3 | 0.8363227 | 22.75750 | 183551.608 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4212872 | 11.46381 | 92461.848 | 96.91 |
| ^1B2 | 2 | 0.6293271 | 17.12486 | 138121.327 | 97.42 |
| ^1B2 | 3 | 0.8657944 | 23.55946 | 190019.899 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.4079090 | 11.09977 | 89525.678 | 99.12 |
| ^3B2 | 2 | 0.5775846 | 15.71688 | 126765.159 | 99.47 |
| ^3B2 | 3 | 0.8363227 | 22.75750 | 183551.608 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8394184 | 22.84174 | 184231.038 | 97.14 |
| ^1A2 | 2 | 0.8407889 | 22.87903 | 184531.827 | 96.93 |
| ^1A2 | 3 | 0.9340211 | 25.41601 | 204993.936 | 97.34 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8047163 | 21.89745 | 176614.817 | 99.36 |
| ^3A2 | 2 | 0.8404276 | 22.86920 | 184452.541 | 99.02 |
| ^3A2 | 3 | 0.8943359 | 24.33612 | 196284.035 | 99.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.0600006399
2 ^1A1 -458.8531804462
3 ^1A1 -458.8241235884
1 ^3A1 -459.0738380329
2 ^3A1 -458.9409559720
3 ^3A1 -458.8954171400
1 ^1B1 -459.2436254345
2 ^1B1 -459.0355855412
3 ^1B1 -458.7991182436
1 ^3B1 -459.2570036095
2 ^3B1 -459.0873280490
3 ^3B1 -458.8285899479
1 ^1B2 -459.2436254345
2 ^1B2 -459.0355855412
3 ^1B2 -458.7991182436
1 ^3B2 -459.2570036095
2 ^3B2 -459.0873280490
3 ^3B2 -458.8285899479
1 ^1A2 -458.8254942368
2 ^1A2 -458.8241237420
3 ^1A2 -458.7308915119
1 ^3A2 -458.8601962934
2 ^3A2 -458.8244849929
3 ^3A2 -458.7705767381
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 285.960 87.076
Date and time (Linux) : Thu Jan 16 08:15:54 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 minutes 46 seconds
Total wall time used in DALTON: 1 minute 27 seconds
Date and time (Linux) : Thu Jan 16 08:15:54 2020
Host name : nazare094.cluster
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