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BSE-PES/Data/diatomics/HCl/DZ-FC/hcl_hcl-21.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 08:08:33 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.05882790 Isotope 1
1 : 0.00000000 0.00000000 -2.04117210 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 -2.0411720977
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0588279023
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.209724 0.000000 1.000000 0.000000
IC 1.209724 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 417763.88 MHz ( 13.935103 cm-1)
@ Nuclear repulsion energy : 8.095238095238 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 -1.04109776 -2.64620638 -8.82679437
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
HERMIT - Megabytes written: 0.131
Total CPU time used in HERMIT: 0.07 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884441 -10.692136 -8.073468 -2.533706 -0.692173
-0.270325 -0.222224 -0.090080 -0.017594
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 08:08:33 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
-Implicit frozen core calculation
-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 -459.947778974 1.30D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.002739
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.057154001 2.67D-01 -1.09D-01 5 2 2 0
Virial theorem: -V/T = 1.998858
@ MULPOP H 0.04; Cl -0.04;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.064216709 7.29D-02 -7.06D-03 5 2 2 0
Virial theorem: -V/T = 1.999529
@ MULPOP H 0.06; Cl -0.06;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.064849934 1.57D-02 -6.33D-04 5 2 2 0
Virial theorem: -V/T = 1.999354
@ MULPOP H 0.08; Cl -0.08;
-----------------------------------------------------------------------------
@ 5 -460.064891127 2.04D-03 -4.12D-05 5 2 2 0
Virial theorem: -V/T = 1.999363
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 6 -460.064891698 4.40D-04 -5.71D-07 5 2 2 0
Virial theorem: -V/T = 1.999365
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 7 -460.064891718 9.33D-05 -2.00D-08 5 2 2 0
Virial theorem: -V/T = 1.999366
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 8 -460.064891719 1.36D-05 -1.25D-09 5 2 2 0
Virial theorem: -V/T = 1.999366
@ MULPOP H 0.09; Cl -0.09;
-----------------------------------------------------------------------------
@ 9 -460.064891719 8.21D-07 -2.42D-11 5 2 2 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -460.064891719250 8.21D-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 -104.83745969 -10.56622245 -8.03604835 -1.15192206 -0.65337702
0.18404181 0.48425730 0.72798097 0.96618557 0.97752698
1.46680688 2.76873294 3.27365632
2 B1 -8.03061857 -0.47610246 0.74586008 0.87211510 1.80978898
3 B2 -8.03061857 -0.47610246 0.74586008 0.87211510 1.80978898
4 A2 0.97752698
E(LUMO) : 0.18404181 au (symmetry 1)
- E(HOMO) : -0.47610246 au (symmetry 2)
------------------------------------------
gap : 0.66014427 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.064891719250
@ Nuclear repulsion: 8.095238095238
@ Electronic energy: -468.160129814488
@ Final gradient norm: 0.000000820778
Date and time (Linux) : Thu Jan 16 08:08:33 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 0.0000 0.0008 -0.0022 0.4272 -0.6478 0.1778 -1.5423
2 H :s -0.0001 -0.0018 0.0018 -0.1984 0.2493 1.8244 1.2223
3 H :pz 0.0000 0.0004 -0.0006 0.0424 -0.0306 0.0090 0.1055
4 Cl :s 1.0000 -0.0000 0.0000 -0.0006 -0.0025 0.0226 -0.0202
5 Cl :s 0.0001 -1.0019 0.0057 -0.0095 -0.0097 0.1311 -0.1246
6 Cl :s 0.0007 -0.0105 -0.0033 0.8911 0.3304 -0.0830 -0.1445
7 Cl :s 0.0003 0.0006 0.0008 -0.0655 0.1834 -1.3269 0.4240
8 Cl :pz -0.0000 0.0064 1.0000 0.0157 -0.0166 -0.0053 0.0473
9 Cl :pz 0.0001 0.0022 0.0001 -0.1306 0.7664 0.3334 0.1299
10 Cl :pz -0.0001 -0.0020 -0.0012 0.0588 -0.1172 0.7494 -0.8031
11 Cl :dxx -0.0003 0.0029 0.0006 -0.0041 0.0136 0.0169 0.0920
12 Cl :dyy -0.0003 0.0029 0.0006 -0.0041 0.0136 0.0169 0.0920
13 Cl :dzz -0.0003 0.0023 0.0002 0.0096 -0.0373 0.0371 -0.2646
Orbital 8 9 10 11 12 13
1 H :s 0.0517 -0.3148 -0.0000 1.7788 3.0330 1.0382
2 H :s -0.1077 1.9536 -0.0000 -0.8673 -0.9525 -1.1246
3 H :pz -0.1638 0.2426 0.0000 -0.3876 1.8380 0.4220
4 Cl :s 0.1092 0.1878 0.0000 0.0657 -0.0324 -0.0291
5 Cl :s 0.6968 1.2308 0.0000 0.4207 -0.2941 0.4430
6 Cl :s 1.6394 2.8510 0.0000 0.7985 -1.0291 3.3152
7 Cl :s -2.3713 -5.0132 0.0000 -1.5600 -0.6384 0.8847
8 Cl :pz 0.1179 -0.1041 -0.0000 -0.0625 0.4000 0.1283
9 Cl :pz 1.2917 -1.0368 -0.0000 -0.2245 2.3207 0.7764
10 Cl :pz -1.4947 1.9097 -0.0000 0.8256 -0.6424 -0.6496
11 Cl :dxx 0.0999 0.2136 -0.5000 0.3482 0.3304 -1.0446
12 Cl :dyy 0.0999 0.2136 0.5000 0.3482 0.3304 -1.0446
13 Cl :dzz 0.2845 0.1083 -0.0000 -0.4497 -0.6977 -1.2821
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :px 0.0001 -0.0285 0.0802 -0.3053 1.1196
2 Cl :px 1.0000 0.0015 0.1887 0.0299 -0.0242
3 Cl :px -0.0021 -0.9685 1.7801 0.3151 -0.2463
4 Cl :px 0.0004 -0.0257 -2.0613 -0.2176 -0.1070
5 Cl :dxz -0.0003 0.0186 -0.0821 0.8294 0.7325
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5
1 H :py 0.0001 -0.0285 0.0802 -0.3053 1.1196
2 Cl :py 1.0000 0.0015 0.1887 0.0299 -0.0242
3 Cl :py -0.0021 -0.9685 1.7801 0.3151 -0.2463
4 Cl :py 0.0004 -0.0257 -2.0613 -0.2176 -0.1070
5 Cl :dyz -0.0003 0.0186 -0.0821 0.8294 0.7325
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1
1 Cl :dxy 1.0000
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Thu Jan 16 08:08:33 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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8375
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5662
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0360
Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0306
Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0306
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster MP2 energy : -460.2109066986771495
Iter. 1: Coupled cluster CC2 energy : -460.2109033120951267
Iter. 2: Coupled cluster CC2 energy : -460.2112216193477821
Iter. 3: Coupled cluster CC2 energy : -460.2112388206143123
Iter. 4: Coupled cluster CC2 energy : -460.2112374188567969
Iter. 5: Coupled cluster CC2 energy : -460.2112372734928840
Iter. 6: Coupled cluster CC2 energy : -460.2112372853308671
Iter. 7: Coupled cluster CC2 energy : -460.2112372841214096
CC2 energy converged to within 0.10D-07 is -460.211237284121
Final 2-norm of the CC vector function: 3.08652811D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0648917192
Total MP2 energy: -460.2109066987
Total CC2 energy: -460.2112372841
+--------------------------------------------+
! 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: 551
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5456015161 14.8465724803
2 0.8072277695 21.9657849811
3 0.8572439954 23.3267957206
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.665635768015250
@@ 1 2 -459.404009514612369
@@ 1 3 -459.353993288719948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4765 %
Double Excitation Contribution : 2.5235 %
||T1||/||T2|| : 6.2152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.978982 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.046410 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.047803 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.056570 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.040313 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.039450 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.040314 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.039450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197460
Printed all double excitations greater than 0.031771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8325 %
Double Excitation Contribution : 2.1675 %
||T1||/||T2|| : 6.7184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.918100 |
| 2 2 | 2 1 | 18 | | -0.236552 |
| 3 3 | 2 1 | 21 | | -0.236543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.042917 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.031925 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.040955 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.040955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6997 %
Double Excitation Contribution : 1.3003 %
||T1||/||T2|| : 8.7125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | -0.702308 |
| 3 3 | 1 1 | 20 | | 0.702310 |
+-----------------------------------------------------------------------------+
| 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.028167 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.028166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022806
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4782805421 13.0146755925
2 0.7009436757 19.0736476699
3 0.7583934568 20.6369357354
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.732956741975556
@@ 1 2 -459.510293608388281
@@ 1 3 -459.452843827316315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4077 %
Double Excitation Contribution (+/-): 0.1598 % / 0.4324 %
||T1||/||T2|| : 12.9555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.951831 |
| 1 1 | 2 2 | 10 | | -0.246335 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.015840 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.020832 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.015469 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018555 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.015604 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.016323 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018554 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.015604 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.016323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4958 %
Double Excitation Contribution (+/-): 0.1216 % / 0.3826 %
||T1||/||T2|| : 14.0477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.248076 |
| 1 1 | 2 2 | 10 | | 0.938904 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.017495 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.014573 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.018190 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.018190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199495
Printed all double excitations greater than 0.014201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7708 %
Double Excitation Contribution (+/-): 0.0727 % / 0.1564 %
||T1||/||T2|| : 20.8660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.250845 |
| 1 1 | 3 2 | 11 | | -0.211304 |
| 2 2 | 1 1 | 17 | | 0.658468 |
| 3 3 | 1 1 | 20 | | 0.658472 |
+-----------------------------------------------------------------------------+
| 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | -0.010372 |
| 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.010373 |
| 4 1 3 2 | 1 5 1 1 | 15 11 | (+) 369 | -0.010558 |
| 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.010374 |
| 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.010374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199771
Printed all double excitations greater than 0.009574
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3624641368 9.8631508878
2 0.6130974025 16.6832289768
3 0.8320250342 22.6405528767
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.848773147357576
@@ 2 2 -459.598139881650354
@@ 2 3 -459.379212249966656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7297 %
Double Excitation Contribution : 2.2703 %
||T1||/||T2|| : 6.5611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.977332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.047266 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.039380 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.041602 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.038606 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.044715 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.032113 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.032113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9620 %
Double Excitation Contribution : 2.0380 %
||T1||/||T2|| : 6.9330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.973978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.048323 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.037251 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | -0.031595 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.031595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197951
Printed all double excitations greater than 0.028552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9031 %
Double Excitation Contribution : 2.0969 %
||T1||/||T2|| : 6.8330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.983250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.039479 |
| 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.029657 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.037026 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.032858 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | 223 | -0.031053 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.031053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028961
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3395743301 9.2402875639
2 0.5750545780 15.6480310631
3 0.8038476451 21.8738071165
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.871662954031308
@@ 2 2 -459.636182706141255
@@ 2 3 -459.407389639043174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3424 %
Double Excitation Contribution (+/-): 0.1757 % / 0.4819 %
||T1||/||T2|| : 12.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.972028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.022231 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.018251 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.018709 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.018359 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.024405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4418 %
Double Excitation Contribution (+/-): 0.1411 % / 0.4171 %
||T1||/||T2|| : 13.3471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.970680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.014945 |
| 1 1 2 1 | 7 3 1 2 | 13 11 | (+) 163 | 0.017147 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | -0.015360 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.015360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4555 %
Double Excitation Contribution (+/-): 0.1329 % / 0.4115 %
||T1||/||T2|| : 13.5156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.978230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.019247 |
| 1 1 2 1 | 7 7 1 2 | 13 15 | (-) 223 | -0.014932 |
| 1 3 2 3 | 5 2 1 1 | 11 21 | (-) 311 | 0.014932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014757
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3624641368 9.8631508878
2 0.6130974025 16.6832289768
3 0.8320250342 22.6405528767
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.848773147357576
@@ 3 2 -459.598139881650354
@@ 3 3 -459.379212249966656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7297 %
Double Excitation Contribution : 2.2703 %
||T1||/||T2|| : 6.5611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.977332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.041602 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.039380 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.032113 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.047266 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.038606 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.044715 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.032113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197717
Printed all double excitations greater than 0.030135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9620 %
Double Excitation Contribution : 2.0380 %
||T1||/||T2|| : 6.9330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.973978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.037251 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.031595 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.048323 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | 0.031595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197951
Printed all double excitations greater than 0.028552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9031 %
Double Excitation Contribution : 2.0969 %
||T1||/||T2|| : 6.8330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.983250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.029657 |
| 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.031053 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.039479 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.037026 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.032858 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | 245 | 0.031053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028961
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3395743301 9.2402875639
2 0.5750545780 15.6480310631
3 0.8038476451 21.8738071165
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.871662954031308
@@ 3 2 -459.636182706141255
@@ 3 3 -459.407389639043174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3424 %
Double Excitation Contribution (+/-): 0.1757 % / 0.4819 %
||T1||/||T2|| : 12.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.972028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.018709 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.022231 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.018359 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.024405 |
| 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.018251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4418 %
Double Excitation Contribution (+/-): 0.1411 % / 0.4171 %
||T1||/||T2|| : 13.3471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.970680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.017147 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.015360 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.014945 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | 0.015360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4555 %
Double Excitation Contribution (+/-): 0.1329 % / 0.4115 %
||T1||/||T2|| : 13.5156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.978230 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 1 1 2 | 15 9 | (-) 135 | 0.014932 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.019247 |
| 3 2 1 2 | 2 1 2 1 | 5 17 | (-) 245 | 0.014932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199455
Printed all double excitations greater than 0.014757
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.120
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8564683898 23.3056904190
2 0.8572441446 23.3267997806
3 0.9186174307 24.9968518479
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.354768894304300
@@ 4 2 -459.353993139515410
@@ 4 3 -459.292619853452493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5435 %
Double Excitation Contribution : 1.4565 %
||T1||/||T2|| : 8.2255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.701444 |
| 3 2 | 1 1 | 3 | | 0.701444 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.028136 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.028136 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.028136 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.028136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198538
Printed all double excitations greater than 0.024137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5418 %
Double Excitation Contribution : 1.4582 %
||T1||/||T2|| : 8.2205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.701747 |
| 3 2 | 1 1 | 3 | | 0.701747 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.028144 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | 0.028144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6061 %
Double Excitation Contribution : 1.3939 %
||T1||/||T2|| : 8.4108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | -0.701567 |
| 3 2 | 2 1 | 4 | | 0.701567 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.029842 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.029842 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.029842 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.029842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023613
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.521
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8183460512 22.2683288152
2 0.8593388123 23.3837985891
3 0.8802856755 23.9537917315
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.392891232948386
@@ 4 2 -459.351898471780430
@@ 4 3 -459.330951608587839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6238 %
Double Excitation Contribution (+/-): 0.0919 % / 0.2843 %
||T1||/||T2|| : 16.2729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.704441 |
| 3 2 | 1 1 | 3 | | 0.704441 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.013214 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.013214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5685 %
Double Excitation Contribution (+/-): 0.0878 % / 0.3436 %
||T1||/||T2|| : 15.1913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.705216 |
| 3 2 | 1 1 | 3 | | -0.705216 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.009925 |
| 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009984 |
| 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004468 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005550 |
| 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004468 |
| 3 2 1 1 | 1 1 2 2 | 4 4 | (-) 49 | -0.003078 |
| 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.004752 |
| 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.002740 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005550 |
| 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009984 |
| 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.004752 |
| 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.002740 |
| 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.006114 |
| 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.006158 |
| 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008561 |
| 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.003519 |
| 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.008345 |
| 1 2 3 1 | 5 1 1 1 | 12 1 | (-) 12 | 0.004043 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005815 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.008345 |
| 1 2 3 1 | 4 1 1 2 | 11 4 | (-) 56 | -0.004507 |
| 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.003200 |
| 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.004507 |
| 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.005618 |
| 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.005634 |
| 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.003228 |
| 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003228 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005815 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.008345 |
| 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.004507 |
| 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003228 |
| 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.006114 |
| 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006158 |
| 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.008561 |
| 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | 0.005618 |
| 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.003519 |
| 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.005634 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.008345 |
| 3 1 1 2 | 1 6 2 1 | 4 12 | (-) 169 | 0.004507 |
| 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.003228 |
| 3 1 1 2 | 1 7 1 1 | 1 13 | (-) 181 | 0.004043 |
| 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003200 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.004496 |
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.005925 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010004 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.008284 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | -0.003757 |
| 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003001 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.005301 |
| 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.003014 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | 0.004496 |
| 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.005070 |
| 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.005463 |
| 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005891 |
| 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.010752 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.008284 |
| 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | -0.003001 |
| 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.003014 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.004496 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.004496 |
| 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | -0.004021 |
| 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | -0.008050 |
| 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | -0.004310 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | 0.004741 |
| 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | -0.004021 |
| 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.003918 |
| 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | 0.003610 |
| 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.005070 |
| 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | -0.005070 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (+) 158 | 0.007431 |
| 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | -0.008050 |
| 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003610 |
| 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.005463 |
| 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005463 |
| 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | -0.005070 |
| 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.005463 |
| 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.010752 |
| 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.005891 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (+) 188 | 0.002907 |
| 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | -0.004310 |
| 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | -0.003558 |
| 1 1 3 2 | 3 7 1 1 | 10 13 | (+) 190 | -0.003201 |
| 1 1 3 2 | 5 7 1 1 | 12 13 | (-) 192 | -0.002666 |
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.008345 |
| 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.004449 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.005815 |
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 274 | -0.008345 |
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 282 | -0.004449 |
| 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003382 |
| 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.003940 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004277 |
| 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.004736 |
| 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.008345 |
| 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.002887 |
| 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010709 |
| 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.005967 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.003067 |
| 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | 0.003165 |
| 3 1 2 1 | 3 2 1 2 | 5 10 | (+) 302 | -0.003176 |
| 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003169 |
| 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003358 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.005815 |
| 3 1 2 1 | 1 7 1 2 | 3 15 | (-) 340 | -0.008345 |
| 3 1 2 1 | 1 8 1 2 | 3 16 | (-) 348 | -0.004449 |
| 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.004449 |
| 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004913 |
| 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003382 |
| 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.003940 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004277 |
| 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004736 |
| 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003425 |
| 2 1 3 1 | 1 2 1 2 | 6 10 | (+) 303 | -0.005105 |
| 2 1 3 1 | 3 2 1 2 | 8 10 | (+) 305 | -0.003301 |
| 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006221 |
| 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | 0.002887 |
| 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004913 |
| 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003425 |
| 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010709 |
| 4 2 1 2 | 1 3 2 1 | 2 19 | (+) 371 | 0.003301 |
| 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.005967 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.003067 |
| 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | -0.003165 |
| 2 2 3 2 | 2 2 1 1 | 7 18 | (+) 368 | 0.003176 |
| 2 2 3 2 | 3 2 1 1 | 8 18 | (+) 369 | 0.005105 |
| 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006221 |
| 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003169 |
| 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9993
Printed all single excitations greater than 0.199568
Printed all double excitations greater than 0.002627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6881 %
Double Excitation Contribution (+/-): 0.0702 % / 0.2417 %
||T1||/||T2|| : 17.8765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.701942 |
| 3 2 | 2 1 | 4 | | 0.701942 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.014135 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.014135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199688
Printed all double excitations greater than 0.011170
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.2112372841214096
Iter. 1: Coupled cluster CCSD energy : -460.2239021565855523
Iter. 2: Coupled cluster CCSD energy : -460.2265053045334184
Iter. 3: Coupled cluster CCSD energy : -460.2266300669564316
Iter. 4: Coupled cluster CCSD energy : -460.2266293188695272
Iter. 5: Coupled cluster CCSD energy : -460.2266259517796243
Iter. 6: Coupled cluster CCSD energy : -460.2266267589046151
Iter. 7: Coupled cluster CCSD energy : -460.2266267193940621
Iter. 8: Coupled cluster CCSD energy : -460.2266267094713044
CCSD energy converged to within 0.10D-07 is -460.226626709471
Final 2-norm of the CC vector function: 8.54708517D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0648917192
Total RSTAR energy: -460.2112372841
Total CCSD energy: -460.2266267095
+--------------------------------------------+
! 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: 551
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 0.5401398838 14.6979539052
2 0.7985903322 21.7307483569
3 0.8507126559 23.1490689328
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.686486825673001
@@ 1 2 -459.428036377231251
@@ 1 3 -459.375914053539304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0497 %
Double Excitation Contribution : 3.9503 %
||T1||/||T2|| : 4.9310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.971400 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.054984 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.060006 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.071536 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.045153 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.040276 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.045153 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.040276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6199 %
Double Excitation Contribution : 4.3801 %
||T1||/||T2|| : 4.6723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.899203 |
| 2 2 | 2 1 | 18 | | -0.234065 |
| 3 3 | 2 1 | 21 | | -0.234065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.053746 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.047541 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.046636 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.046636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195571
Printed all double excitations greater than 0.041857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7112 %
Double Excitation Contribution : 3.2888 %
||T1||/||T2|| : 5.4227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 17 | | -0.695161 |
| 3 3 | 1 1 | 20 | | 0.695161 |
+-----------------------------------------------------------------------------+
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.036404 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.052676 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.036404 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.052676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196684
Printed all double excitations greater than 0.036270
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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 0.4747167510 12.9176999026
2 0.6965397219 18.9538099906
3 0.7562234162 20.5778859273
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.751909958463784
@@ 1 2 -459.530086987555421
@@ 1 3 -459.470403293251309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1380 %
Double Excitation Contribution (+/-): 0.1646 % / 0.6974 %
||T1||/||T2|| : 10.7241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.951010 |
| 1 1 | 2 2 | 10 | | -0.246136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.025704 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.019041 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.021602 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.021602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2052 %
Double Excitation Contribution (+/-): 0.1286 % / 0.6662 %
||T1||/||T2|| : 11.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.248330 |
| 1 1 | 2 2 | 10 | | 0.939065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.019020 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.023168 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.018711 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022577 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.017831
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5668 %
Double Excitation Contribution (+/-): 0.1024 % / 0.3309 %
||T1||/||T2|| : 15.1597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.287237 |
| 1 1 | 3 2 | 11 | | -0.204734 |
| 2 2 | 1 1 | 17 | | 0.651348 |
| 3 3 | 1 1 | 20 | | 0.651348 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.014458 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.013572 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.013572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199566
Printed all double excitations greater than 0.013164
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.3591863791 9.7739585645
2 0.6079930312 16.5443319695
3 0.8221716726 22.3724292697
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.867440330376951
@@ 2 2 -459.618633678250660
@@ 2 3 -459.404455036871468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6364 %
Double Excitation Contribution : 3.3636 %
||T1||/||T2|| : 5.3601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.971342 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.060142 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.040576 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.059027 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.042043 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.052374 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.038524 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.038524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196608
Printed all double excitations greater than 0.036680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6982 %
Double Excitation Contribution : 3.3018 %
||T1||/||T2|| : 5.4117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.967334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.067308 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.048503 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | -0.037834 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.037834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6507 %
Double Excitation Contribution : 4.3493 %
||T1||/||T2|| : 4.6896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.971461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.059755 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.052301 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.044563 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.052693 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.047559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041710
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.3373197294 9.1789367577
2 0.5716423849 15.5551805649
3 0.7958952473 21.6574113646
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.889306980095171
@@ 2 2 -459.654984324618567
@@ 2 3 -459.430731462190579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1226 %
Double Excitation Contribution (+/-): 0.1681 % / 0.7093 %
||T1||/||T2|| : 10.6291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.970742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.028117 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.019799 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.020487 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.028852 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | (-) 221 | -0.019013 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | (-) 309 | 0.019013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2018 %
Double Excitation Contribution (+/-): 0.1329 % / 0.6653 %
||T1||/||T2|| : 11.1483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969786 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.018820 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.017995 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.019740 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | -0.019716 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.019716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9127 %
Double Excitation Contribution (+/-): 0.1426 % / 0.9447 %
||T1||/||T2|| : 9.5379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.977005 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.035444 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.027544 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020855
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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 0.3591863791 9.7739585645
2 0.6079930312 16.5443319695
3 0.8221716726 22.3724292697
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.867440330376951
@@ 3 2 -459.618633678250660
@@ 3 3 -459.404455036871468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6364 %
Double Excitation Contribution : 3.3636 %
||T1||/||T2|| : 5.3601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.971342 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.059027 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.040576 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.038524 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.060142 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.042043 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.052374 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.038524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196608
Printed all double excitations greater than 0.036680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6982 %
Double Excitation Contribution : 3.3018 %
||T1||/||T2|| : 5.4117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.967334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.048503 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.037834 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.067308 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | 0.037834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196671
Printed all double excitations greater than 0.036342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6507 %
Double Excitation Contribution : 4.3493 %
||T1||/||T2|| : 4.6896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.971461 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.059755 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.044563 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.052301 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.052693 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.047559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041710
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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 0.3373197294 9.1789367577
2 0.5716423849 15.5551805649
3 0.7958952473 21.6574113646
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.889306980095171
@@ 3 2 -459.654984324618567
@@ 3 3 -459.430731462190579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1226 %
Double Excitation Contribution (+/-): 0.1681 % / 0.7093 %
||T1||/||T2|| : 10.6291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.970742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.019799 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | (-) 133 | 0.019013 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.028117 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.020487 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.028852 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | (-) 243 | 0.019013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2018 %
Double Excitation Contribution (+/-): 0.1329 % / 0.6653 %
||T1||/||T2|| : 11.1483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969786 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.019740 |
| 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.017995 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.019716 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.018820 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | 0.019716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9127 %
Double Excitation Contribution (+/-): 0.1426 % / 0.9447 %
||T1||/||T2|| : 9.5379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.977005 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.035444 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024746 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.027544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020855
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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 0.8491980507 23.1078544283
2 0.8507128419 23.1490739938
3 0.9127104047 24.8361134948
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.377428658760039
@@ 4 2 -459.375913867551390
@@ 4 3 -459.313916304767702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9769 %
Double Excitation Contribution : 3.0231 %
||T1||/||T2|| : 5.6638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.695807 |
| 3 2 | 1 1 | 3 | | 0.695807 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 1 1 1 | 11 1 | 11 | -0.035279 |
| 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.035279 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.035279 |
| 3 1 1 2 | 1 6 1 1 | 1 12 | 166 | -0.035279 |
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.035040 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.035040 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.035040 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.035040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196954
Printed all double excitations greater than 0.034774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1534 %
Double Excitation Contribution : 3.8466 %
||T1||/||T2|| : 4.9997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.693152 |
| 3 2 | 1 1 | 3 | | 0.693152 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.072566 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.052525 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.052525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2726 %
Double Excitation Contribution : 2.7274 %
||T1||/||T2|| : 5.9720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | -0.696748 |
| 3 2 | 2 1 | 4 | | 0.696748 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.037687 |
| 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.037687 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.037687 |
| 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | -0.037687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033030
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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 0.8139805610 22.1495377839
2 0.8488690518 23.0989019122
3 0.8762300034 23.8434312792
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.412646148506497
@@ 4 2 -459.377757657680604
@@ 4 3 -459.350396706057097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3356 %
Double Excitation Contribution (+/-): 0.0996 % / 0.5647 %
||T1||/||T2|| : 12.2278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703462 |
| 3 2 | 1 1 | 3 | | 0.703462 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.016969 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.016969 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.017670 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.017670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1294 %
Double Excitation Contribution (+/-): 0.1181 % / 1.7524 %
||T1||/||T2|| : 7.2429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699934 |
| 3 2 | 1 1 | 3 | | -0.699934 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | -0.076605 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.044399 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.044399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4167 %
Double Excitation Contribution (+/-): 0.0733 % / 0.5101 %
||T1||/||T2|| : 13.0547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 7 | | 0.701313 |
| 3 2 | 2 1 | 4 | | 0.701313 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.019662 |
| 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.019662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015275
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 22
Number of t2 amplitudes : 529
Total number of amplitudes in ccsd : 551
Iter. 1: Coupled cluster RSTAR energy : -460.2266267094713044
Iter. 1: Coupled cluster CC3 energy : -460.2286606582734407
Iter. 2: Coupled cluster CC3 energy : -460.2288050995591107
Iter. 3: Coupled cluster CC3 energy : -460.2288333495162078
Iter. 4: Coupled cluster CC3 energy : -460.2288334732855901
Iter. 5: Coupled cluster CC3 energy : -460.2288329354399821
Iter. 6: Coupled cluster CC3 energy : -460.2288327968591375
Iter. 7: Coupled cluster CC3 energy : -460.2288327493460542
Iter. 8: Coupled cluster CC3 energy : -460.2288327523626776
CC3 energy converged to within 0.10D-07 is -460.228832752363
Final 2-norm of the CC vector function: 1.48612551D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0648917192
Total RSTAR energy: -460.2266267095
Total CC3 energy: -460.2288327524
+--------------------------------------------+
! 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: 551
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= 0.850713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5382971353 14.6478101687
2 0.7961546432 21.6644698863
3 0.8391516957 22.8344792017
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.690535617027308
@@ 1 2 -459.432678109177289
@@ 1 3 -459.389681056678796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5198 %
Double Excitation Contribution : 4.4802 %
||T1||/||T2|| : 4.6174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.968598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.058194 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.068848 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.075558 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047383 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.043901 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047383 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.043901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6442 %
Double Excitation Contribution : 5.3558 %
||T1||/||T2|| : 4.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.890284 |
| 2 2 | 2 1 | 18 | | -0.232102 |
| 3 3 | 2 1 | 21 | | -0.232102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.055450 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.047879 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.049694 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.047801 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.047801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.194570
Printed all double excitations greater than 0.046285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.3380 %
Double Excitation Contribution : 40.6620 %
||T1||/||T2|| : 1.2080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.672776 |
| 1 1 | 2 2 | 10 | | -0.219241 |
| 2 2 | 1 1 | 17 | | 0.192539 |
| 3 3 | 1 1 | 20 | | 0.192539 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.150308 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.262496 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.246628 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.262496 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.246628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.154062
Printed all double excitations greater than 0.127534
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= 0.839152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538303 14.647974
2 0.796166 21.664787
3 0.839289 22.838214
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= 0.839289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538303 14.647972
2 0.796166 21.664783
3 0.839288 22.838185
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.389544868906341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5208 %
Double Excitation Contribution : 4.4792 %
||T1||/||T2|| : 4.6179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.968603 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.058193 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.068829 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.075555 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047382 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.043900 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047382 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.043900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6499 %
Double Excitation Contribution : 5.3501 %
||T1||/||T2|| : 4.2061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.890355 |
| 2 2 | 2 1 | 18 | | -0.232104 |
| 3 3 | 2 1 | 21 | | -0.232104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.055455 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.047818 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.049693 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.047808 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.047808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.194576
Printed all double excitations greater than 0.046261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.4263 %
Double Excitation Contribution : 40.5737 %
||T1||/||T2|| : 1.2102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.673372 |
| 1 1 | 2 2 | 10 | | -0.218846 |
| 2 2 | 1 1 | 17 | | 0.192829 |
| 3 3 | 1 1 | 20 | | 0.192829 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.150263 |
| 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | 0.261928 |
| 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.246361 |
| 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.261929 |
| 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.246362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.154177
Printed all double excitations greater than 0.127395
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= 0.796166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538342 14.649044
2 0.796220 21.666248
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.432612782559545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5305 %
Double Excitation Contribution : 4.4695 %
||T1||/||T2|| : 4.6232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.968656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.058133 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.068677 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.075487 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047338 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.043825 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047338 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.043825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6720 %
Double Excitation Contribution : 5.3280 %
||T1||/||T2|| : 4.2153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 10 | | 0.890497 |
| 2 2 | 2 1 | 18 | | -0.232145 |
| 3 3 | 2 1 | 21 | | -0.232145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.055427 |
| 1 1 1 1 | 2 1 2 2 | 10 9 | 54 | 0.047645 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.049662 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.047789 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.047789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.194599
Printed all double excitations greater than 0.046165
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.538342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538542 14.654482
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.538542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538542 14.654480
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.690290514697040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5808 %
Double Excitation Contribution : 4.4192 %
||T1||/||T2|| : 4.6507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.968925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.057856 |
| 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.067739 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.075188 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.047159 |
| 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.043495 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.047159 |
| 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.043495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042044
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1080
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= 0.756223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4738217577 12.8933458958
2 0.6953131156 18.9204323361
3 0.7545375118 20.5320101339
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.755010994664190
@@ 1 2 -459.533519636717131
@@ 1 3 -459.474295240581853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0528 %
Double Excitation Contribution (+/-): 0.1783 % / 0.7689 %
||T1||/||T2|| : 10.2260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.950790 |
| 1 1 | 2 2 | 10 | | -0.245298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020239 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.027252 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.020026 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022495 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1339 %
Double Excitation Contribution (+/-): 0.1398 % / 0.7264 %
||T1||/||T2|| : 10.6985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.246354 |
| 1 1 | 2 2 | 10 | | 0.938793 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.020556 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.024105 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019470 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023299 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5245 %
Double Excitation Contribution (+/-): 0.1083 % / 0.3673 %
||T1||/||T2|| : 14.4670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.286392 |
| 1 1 | 3 2 | 11 | | -0.203398 |
| 2 2 | 1 1 | 17 | | 0.651575 |
| 3 3 | 1 1 | 20 | | 0.651575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.016339 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.014536 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.014536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013792
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= 0.754538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473822 12.893340
2 0.695313 18.920438
3 0.754538 20.532031
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.474294480456024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0528 %
Double Excitation Contribution (+/-): 0.1783 % / 0.7689 %
||T1||/||T2|| : 10.2260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.950791 |
| 1 1 | 2 2 | 10 | | -0.245297 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020239 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.027252 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.020026 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022495 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1339 %
Double Excitation Contribution (+/-): 0.1398 % / 0.7264 %
||T1||/||T2|| : 10.6985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.246352 |
| 1 1 | 2 2 | 10 | | 0.938794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.020556 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.024105 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019470 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023299 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199132
Printed all double excitations greater than 0.018613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5245 %
Double Excitation Contribution (+/-): 0.1083 % / 0.3673 %
||T1||/||T2|| : 14.4670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.286392 |
| 1 1 | 3 2 | 11 | | -0.203398 |
| 2 2 | 1 1 | 17 | | 0.651575 |
| 3 3 | 1 1 | 20 | | 0.651575 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.016339 |
| 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.014536 |
| 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.014536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199524
Printed all double excitations greater than 0.013792
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= 0.695313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473849 12.894099
2 0.695353 18.921512
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.533479951744596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0543 %
Double Excitation Contribution (+/-): 0.1780 % / 0.7677 %
||T1||/||T2|| : 10.2346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.950800 |
| 1 1 | 2 2 | 10 | | -0.245305 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020202 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.027222 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.020010 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022477 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1354 %
Double Excitation Contribution (+/-): 0.1395 % / 0.7252 %
||T1||/||T2|| : 10.7078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.246378 |
| 1 1 | 2 2 | 10 | | 0.938796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.020530 |
| 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.024087 |
| 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019453 |
| 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023282 |
| 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199133
Printed all double excitations greater than 0.018597
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473957 12.897026
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473957 12.897026
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.754875760312416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0607 %
Double Excitation Contribution (+/-): 0.1770 % / 0.7623 %
||T1||/||T2|| : 10.2693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 9 | | 0.950832 |
| 1 1 | 2 2 | 10 | | -0.245308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 9 1 | (-) 37 | 0.020054 |
| 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.027107 |
| 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.019945 |
| 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022418 |
| 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019384
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.822172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3573818309 9.7248543100
2 0.6058562956 16.4861884356
3 0.8200658646 22.3151273191
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.871450921472899
@@ 2 2 -459.622976456761535
@@ 2 3 -459.408766887763761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2099 %
Double Excitation Contribution : 3.7901 %
||T1||/||T2|| : 5.0383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.968780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.070079 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.043560 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.063097 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044998 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.055078 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.039420 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.039420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3627 %
Double Excitation Contribution : 3.6373 %
||T1||/||T2|| : 5.1471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.965573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.070575 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.050723 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | -0.038496 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.038496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8417 %
Double Excitation Contribution : 5.1583 %
||T1||/||T2|| : 4.2879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.967114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.085495 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.054764 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.055308 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.053896 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.048147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194773
Printed all double excitations greater than 0.045424
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= 0.820066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357383 9.724881
2 0.605858 16.486226
3 0.820068 22.315177
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.408765067082584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2099 %
Double Excitation Contribution : 3.7901 %
||T1||/||T2|| : 5.0383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.968780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.070079 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.043560 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.063097 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044998 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.055078 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.039420 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.039420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3627 %
Double Excitation Contribution : 3.6373 %
||T1||/||T2|| : 5.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.965574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.070575 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.050723 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | -0.038496 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.038496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8417 %
Double Excitation Contribution : 5.1583 %
||T1||/||T2|| : 4.2879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.967114 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.085495 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.054764 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.055308 |
| 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.053896 |
| 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.048147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194773
Printed all double excitations greater than 0.045424
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= 0.605858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357530 9.728885
2 0.606030 16.490907
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= 0.606030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357530 9.728883
2 0.606030 16.490904
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 -459.622803167713130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2439 %
Double Excitation Contribution : 3.7561 %
||T1||/||T2|| : 5.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.968986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.069220 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.043303 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.062801 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044805 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.054850 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.039352 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.039352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3887 %
Double Excitation Contribution : 3.6113 %
||T1||/||T2|| : 5.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.965720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.070376 |
| 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.050544 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | 222 | -0.038452 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.038452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038007
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357685 9.733111
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357685 9.733109
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.871147565962815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2769 %
Double Excitation Contribution : 3.7231 %
||T1||/||T2|| : 5.0852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.969184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.068357 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.043071 |
| 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.062509 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.044621 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.054638 |
| 1 1 2 1 | 5 7 1 2 | 11 15 | 221 | -0.039286 |
| 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.039286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038591
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.795895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3358901701 9.1400364706
2 0.5699457840 15.5090137085
3 0.7937406436 21.5987816158
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -459.892942582276874
@@ 2 2 -459.658886968317972
@@ 2 3 -459.435092108771983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1866 % / 0.7952 %
||T1||/||T2|| : 10.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.969746 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.032748 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.021227 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.021961 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1031 %
Double Excitation Contribution (+/-): 0.1531 % / 0.7438 %
||T1||/||T2|| : 10.5116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.022745 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.020080 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.021817 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | -0.020051 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.020051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5978 %
Double Excitation Contribution (+/-): 0.1485 % / 1.2537 %
||T1||/||T2|| : 8.3855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.975163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.055285 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028686 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.032625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023683
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= 0.793741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335890 9.140028
2 0.569946 15.509019
3 0.793741 21.598800
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.435091431585931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1866 % / 0.7952 %
||T1||/||T2|| : 10.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.969747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.032748 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.021227 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.021961 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1031 %
Double Excitation Contribution (+/-): 0.1531 % / 0.7438 %
||T1||/||T2|| : 10.5117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.022745 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.020079 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.021817 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | -0.020051 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.020051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5978 %
Double Excitation Contribution (+/-): 0.1485 % / 1.2537 %
||T1||/||T2|| : 8.3855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 9 | | 0.975163 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.055285 |
| 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.028686 |
| 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.032625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023683
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= 0.569946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336022 9.143629
2 0.570097 15.513123
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= 0.570097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336022 9.143630
2 0.570097 15.513123
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 -459.658735966872598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0268 %
Double Excitation Contribution (+/-): 0.1851 % / 0.7881 %
||T1||/||T2|| : 10.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.969837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.032329 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.021104 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.021861 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1115 %
Double Excitation Contribution (+/-): 0.1512 % / 0.7372 %
||T1||/||T2|| : 10.5618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 8 | | 0.969372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.022269 |
| 2 1 1 1 | 2 3 2 2 | 5 11 | (-) 155 | 0.019986 |
| 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.021670 |
| 1 1 2 1 | 6 7 1 2 | 12 15 | (-) 222 | -0.020029 |
| 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.020029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018852
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336148 9.147041
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336148 9.147041
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -459.892685155122933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0344 %
Double Excitation Contribution (+/-): 0.1838 % / 0.7818 %
||T1||/||T2|| : 10.1272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | 0.969916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.031954 |
| 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.021002 |
| 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.021773 |
| 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.030256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019653
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 465
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= 0.822172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3573818309 9.7248543100
2 0.6058562956 16.4861884356
3 0.8200658646 22.3151273191
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.871450921472899
@@ 3 2 -459.622976456761535
@@ 3 3 -459.408766887763761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2099 %
Double Excitation Contribution : 3.7901 %
||T1||/||T2|| : 5.0383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.968780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.063097 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043560 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.039420 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.070079 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044998 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.055078 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.039420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3627 %
Double Excitation Contribution : 3.6373 %
||T1||/||T2|| : 5.1471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.965573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.050723 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.038496 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.070575 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | 0.038496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8417 %
Double Excitation Contribution : 5.1583 %
||T1||/||T2|| : 4.2879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.967114 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.085495 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.055308 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.054764 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.053896 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.048147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194773
Printed all double excitations greater than 0.045424
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= 0.820066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357383 9.724881
2 0.605858 16.486226
3 0.820068 22.315177
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.408765067082584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2099 %
Double Excitation Contribution : 3.7901 %
||T1||/||T2|| : 5.0383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.968780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.063097 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043560 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.039420 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.070079 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044998 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.055078 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.039420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196173
Printed all double excitations greater than 0.038936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3627 %
Double Excitation Contribution : 3.6373 %
||T1||/||T2|| : 5.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.965574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.050723 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.038496 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.070575 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | 0.038496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8417 %
Double Excitation Contribution : 5.1583 %
||T1||/||T2|| : 4.2879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.967114 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.085495 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.055308 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.054764 |
| 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.053896 |
| 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.048147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194773
Printed all double excitations greater than 0.045424
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= 0.605858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357530 9.728885
2 0.606030 16.490907
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= 0.606030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357530 9.728883
2 0.606030 16.490904
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 -459.622803167713130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2439 %
Double Excitation Contribution : 3.7561 %
||T1||/||T2|| : 5.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.968986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.062801 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043303 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.039352 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.069220 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044805 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.054850 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.039352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196208
Printed all double excitations greater than 0.038761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3887 %
Double Excitation Contribution : 3.6113 %
||T1||/||T2|| : 5.1663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.965720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.050544 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.038452 |
| 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.070376 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | 244 | 0.038452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038007
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357685 9.733111
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357685 9.733109
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.871147565962815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2769 %
Double Excitation Contribution : 3.7231 %
||T1||/||T2|| : 5.0852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.969184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.062509 |
| 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043071 |
| 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.039286 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.068357 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.044621 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.054638 |
| 3 2 1 2 | 3 1 1 1 | 3 17 | 243 | 0.039286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038591
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 915
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= 0.795895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3358901701 9.1400364706
2 0.5699457840 15.5090137085
3 0.7937406436 21.5987816158
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -459.892942582276874
@@ 3 2 -459.658886968317972
@@ 3 3 -459.435092108771983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1866 % / 0.7952 %
||T1||/||T2|| : 10.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.969746 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021227 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.032748 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.021961 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1031 %
Double Excitation Contribution (+/-): 0.1531 % / 0.7438 %
||T1||/||T2|| : 10.5116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.021817 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.020051 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.022745 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.020080 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | 0.020051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5978 %
Double Excitation Contribution (+/-): 0.1485 % / 1.2537 %
||T1||/||T2|| : 8.3855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.975163 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.055285 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.032625 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.028686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023683
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= 0.793741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335890 9.140028
2 0.569946 15.509019
3 0.793741 21.598800
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.435091431585931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0182 %
Double Excitation Contribution (+/-): 0.1866 % / 0.7952 %
||T1||/||T2|| : 10.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.969747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021227 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.032748 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.021961 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1031 %
Double Excitation Contribution (+/-): 0.1531 % / 0.7438 %
||T1||/||T2|| : 10.5117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.021817 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.020051 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.022745 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.020079 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | 0.020051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5978 %
Double Excitation Contribution (+/-): 0.1485 % / 1.2537 %
||T1||/||T2|| : 8.3855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 10 | | 0.975163 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.055285 |
| 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.032625 |
| 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.028686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023683
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= 0.569946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336022 9.143629
2 0.570097 15.513123
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= 0.570097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336022 9.143630
2 0.570097 15.513123
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 -459.658735966872598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0268 %
Double Excitation Contribution (+/-): 0.1851 % / 0.7881 %
||T1||/||T2|| : 10.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.969837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021104 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.032329 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.021861 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1115 %
Double Excitation Contribution (+/-): 0.1512 % / 0.7372 %
||T1||/||T2|| : 10.5618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 9 | | 0.969372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.021670 |
| 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.020029 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.022269 |
| 1 1 3 1 | 5 4 1 2 | 12 12 | (-) 177 | 0.019986 |
| 3 2 1 2 | 1 1 2 1 | 4 17 | (-) 244 | 0.020029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018852
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336148 9.147041
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336148
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336148 9.147041
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -459.892685155122933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0344 %
Double Excitation Contribution (+/-): 0.1838 % / 0.7818 %
||T1||/||T2|| : 10.1272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.969916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021002 |
| 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.031954 |
| 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.021773 |
| 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.030256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019653
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 409
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= 0.912710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8443151329 22.9749834765
2 0.8470051304 23.0481820306
3 0.8691104743 23.6496990375
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.384517619429971
@@ 4 2 -459.381827621980449
@@ 4 3 -459.359722278046434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7772 %
Double Excitation Contribution : 23.2228 %
||T1||/||T2|| : 1.8183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.618293 |
| 3 2 | 1 1 | 3 | | 0.618293 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.377372 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.161824 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.161824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.175245
Printed all double excitations greater than 0.096380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7922 %
Double Excitation Contribution : 3.2078 %
||T1||/||T2|| : 5.4931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.695072 |
| 3 2 | 1 1 | 3 | | 0.695072 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.036306 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.036306 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.036306 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.036306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196766
Printed all double excitations greater than 0.035821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5861 %
Double Excitation Contribution : 76.4139 %
||T1||/||T2|| : 0.5556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.333262 |
| 3 2 | 1 1 | 3 | | 0.333262 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.764622 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.251623 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.251623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.097131
Printed all double excitations greater than 0.174830
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= 0.869110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844659 22.984337
2 0.847041 23.049156
3 0.870440 23.685884
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= 0.870440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844649 22.984069
2 0.847040 23.049129
3 0.870400 23.684786
Converged root to diff. 0.000040 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.358432869764044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6452 %
Double Excitation Contribution : 21.3548 %
||T1||/||T2|| : 1.9191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.625878 |
| 3 2 | 1 1 | 3 | | 0.625878 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.358119 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.155806 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.155806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.177364
Printed all double excitations greater than 0.092423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7950 %
Double Excitation Contribution : 3.2050 %
||T1||/||T2|| : 5.4955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.695082 |
| 3 2 | 1 1 | 3 | | 0.695082 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.036285 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.036285 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.036285 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.036285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8059 %
Double Excitation Contribution : 78.1941 %
||T1||/||T2|| : 0.5281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.318747 |
| 3 2 | 1 1 | 3 | | 0.318747 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.772391 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.256483 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.256483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.093394
Printed all double excitations greater than 0.176855
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= 0.847040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844817 22.988636
2 0.847058 23.049608
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.381775211912441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5617 %
Double Excitation Contribution : 20.4383 %
||T1||/||T2|| : 1.9730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.629552 |
| 3 2 | 1 1 | 3 | | 0.629552 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.348362 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.152689 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.152689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.178395
Printed all double excitations greater than 0.090417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7950 %
Double Excitation Contribution : 3.2050 %
||T1||/||T2|| : 5.4955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.695082 |
| 3 2 | 1 1 | 3 | | 0.695082 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.036285 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | 172 | -0.036285 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | 116 | -0.036285 |
| 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | 0.036285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035805
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.844817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844832 22.989036
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.384001184983731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5617 %
Double Excitation Contribution : 20.4383 %
||T1||/||T2|| : 1.9730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.629552 |
| 3 2 | 1 1 | 3 | | 0.629552 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | 0.348362 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.152689 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.152689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.178395
Printed all double excitations greater than 0.090417
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 810
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= 0.876230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8065297969 21.9467921799
2 0.8116986113 22.0874427745
3 0.8509970627 23.1568080351
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.422302955474549
@@ 4 2 -459.417134141072438
@@ 4 3 -459.377835689645963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1238 %
Double Excitation Contribution (+/-): 0.7506 % / 83.1256 %
||T1||/||T2|| : 0.4384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.272719 |
| 3 2 | 1 1 | 3 | | 0.272719 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.787581 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.281008 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.281008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.080309
Printed all double excitations greater than 0.183168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2843 %
Double Excitation Contribution (+/-): 0.1023 % / 0.6135 %
||T1||/||T2|| : 11.7778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703220 |
| 3 2 | 1 1 | 3 | | 0.703220 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017229 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017229 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.019107 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.019107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9893 %
Double Excitation Contribution (+/-): 0.2958 % / 1.7149 %
||T1||/||T2|| : 6.9809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699875 |
| 3 2 | 1 1 | 3 | | -0.699875 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.094794 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.042284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028360
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= 0.850997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807451 21.971866
2 0.811714 22.087858
3 0.851072 23.158857
Converged root to diff. -0.000075 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.377760391515778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7914 %
Double Excitation Contribution (+/-): 0.7441 % / 82.4646 %
||T1||/||T2|| : 0.4492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.278714 |
| 3 2 | 1 1 | 3 | | 0.278714 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.783775 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.280646 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.280646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.081955
Printed all double excitations greater than 0.182438
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 : 99.2843 %
Double Excitation Contribution (+/-): 0.1023 % / 0.6135 %
||T1||/||T2|| : 11.7778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703220 |
| 3 2 | 1 1 | 3 | | 0.703220 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017229 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017229 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.019107 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.019107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9450 %
Double Excitation Contribution (+/-): 0.2976 % / 1.7574 %
||T1||/||T2|| : 6.9038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.699718 |
| 3 2 | 1 1 | 3 | | -0.699718 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.096664 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.042483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028671
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= 0.811714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808845 22.009790
2 0.811737 22.088493
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.417095541465017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8747 %
Double Excitation Contribution (+/-): 0.7344 % / 81.3910 %
||T1||/||T2|| : 0.4665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.288042 |
| 3 2 | 1 1 | 3 | | 0.288042 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.777703 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.279870 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.279870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.084557
Printed all double excitations greater than 0.181246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2843 %
Double Excitation Contribution (+/-): 0.1023 % / 0.6135 %
||T1||/||T2|| : 11.7778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | 0.703220 |
| 3 2 | 1 1 | 3 | | 0.703220 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.017229 |
| 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.017229 |
| 4 1 2 2 | 1 6 1 1 | 7 12 | (-) 172 | -0.019107 |
| 1 1 3 2 | 4 2 1 1 | 11 8 | (-) 116 | -0.019107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016920
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.808845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.808936 22.012267
Converged root to diff. -0.000091 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.419896817615779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9246 %
Double Excitation Contribution (+/-): 0.7338 % / 81.3416 %
||T1||/||T2|| : 0.4673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 6 | | -0.288521 |
| 3 2 | 1 1 | 3 | | 0.288521 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.777324 |
| 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.279978 |
| 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.279978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.084675
Printed all double excitations greater than 0.181191
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0648917192
Total MP2 energy: -460.2109066987
Total CC2 energy: -460.2112372841
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5456015 | 14.84657 | 119745.691 | 97.48 |
| ^1A1 | 2 | 0.8072278 | 21.96578 | 177166.016 | 97.83 |
| ^1A1 | 3 | 0.8572440 | 23.32680 | 188143.308 | 98.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4782805 | 13.01468 | 104970.445 | 99.41 |
| ^3A1 | 2 | 0.7009437 | 19.07365 | 153839.353 | 99.50 |
| ^3A1 | 3 | 0.7583935 | 20.63694 | 166448.123 | 99.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3624641 | 9.86315 | 79551.682 | 97.73 |
| ^1B1 | 2 | 0.6130974 | 16.68323 | 134559.325 | 97.96 |
| ^1B1 | 3 | 0.8320250 | 22.64055 | 182608.386 | 97.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3395743 | 9.24029 | 74527.950 | 99.34 |
| ^3B1 | 2 | 0.5750546 | 15.64803 | 126209.890 | 99.44 |
| ^3B1 | 3 | 0.8038476 | 21.87381 | 176424.164 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3624641 | 9.86315 | 79551.682 | 97.73 |
| ^1B2 | 2 | 0.6130974 | 16.68323 | 134559.325 | 97.96 |
| ^1B2 | 3 | 0.8320250 | 22.64055 | 182608.386 | 97.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3395743 | 9.24029 | 74527.950 | 99.34 |
| ^3B2 | 2 | 0.5750546 | 15.64803 | 126209.890 | 99.44 |
| ^3B2 | 3 | 0.8038476 | 21.87381 | 176424.164 | 99.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8564684 | 23.30569 | 187973.082 | 98.54 |
| ^1A2 | 2 | 0.8572441 | 23.32680 | 188143.341 | 98.54 |
| ^1A2 | 3 | 0.9186174 | 24.99685 | 201613.220 | 98.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8183461 | 22.26833 | 179606.196 | 99.62 |
| ^3A2 | 2 | 0.8593388 | 23.38380 | 188603.067 | 99.57 |
| ^3A2 | 3 | 0.8802857 | 23.95379 | 193200.372 | 99.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6656357680
2 ^1A1 -459.4040095146
3 ^1A1 -459.3539932887
1 ^3A1 -459.7329567420
2 ^3A1 -459.5102936084
3 ^3A1 -459.4528438273
1 ^1B1 -459.8487731474
2 ^1B1 -459.5981398817
3 ^1B1 -459.3792122500
1 ^3B1 -459.8716629540
2 ^3B1 -459.6361827061
3 ^3B1 -459.4073896390
1 ^1B2 -459.8487731474
2 ^1B2 -459.5981398817
3 ^1B2 -459.3792122500
1 ^3B2 -459.8716629540
2 ^3B2 -459.6361827061
3 ^3B2 -459.4073896390
1 ^1A2 -459.3547688943
2 ^1A2 -459.3539931395
3 ^1A2 -459.2926198535
1 ^3A2 -459.3928912329
2 ^3A2 -459.3518984718
3 ^3A2 -459.3309516086
Total SCF energy: -460.0648917192
Total RSTAR energy: -460.2112372841
Total CCSD energy: -460.2266267095
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5401399 | 14.69795 | 118547.001 | 96.05 |
| ^1A1 | 2 | 0.7985903 | 21.73075 | 175270.317 | 95.62 |
| ^1A1 | 3 | 0.8507127 | 23.14907 | 186709.845 | 96.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4747168 | 12.91770 | 104188.283 | 99.14 |
| ^3A1 | 2 | 0.6965397 | 18.95381 | 152872.797 | 99.21 |
| ^3A1 | 3 | 0.7562234 | 20.57789 | 165971.854 | 99.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3591864 | 9.77396 | 78832.297 | 96.64 |
| ^1B1 | 2 | 0.6079930 | 16.54433 | 133439.045 | 96.70 |
| ^1B1 | 3 | 0.8221717 | 22.37243 | 180445.823 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3373197 | 9.17894 | 74033.123 | 99.12 |
| ^3B1 | 2 | 0.5716424 | 15.55518 | 125461.001 | 99.20 |
| ^3B1 | 3 | 0.7958952 | 21.65741 | 174678.814 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3591864 | 9.77396 | 78832.297 | 96.64 |
| ^1B2 | 2 | 0.6079930 | 16.54433 | 133439.045 | 96.70 |
| ^1B2 | 3 | 0.8221717 | 22.37243 | 180445.823 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3373197 | 9.17894 | 74033.123 | 99.12 |
| ^3B2 | 2 | 0.5716424 | 15.55518 | 125461.001 | 99.20 |
| ^3B2 | 3 | 0.7958952 | 21.65741 | 174678.814 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8491981 | 23.10785 | 186377.427 | 96.98 |
| ^1A2 | 2 | 0.8507128 | 23.14907 | 186709.886 | 96.15 |
| ^1A2 | 3 | 0.9127104 | 24.83611 | 200316.778 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8139806 | 22.14954 | 178648.082 | 99.34 |
| ^3A2 | 2 | 0.8488691 | 23.09890 | 186305.221 | 98.13 |
| ^3A2 | 3 | 0.8762300 | 23.84343 | 192310.255 | 99.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6864868257
2 ^1A1 -459.4280363772
3 ^1A1 -459.3759140535
1 ^3A1 -459.7519099585
2 ^3A1 -459.5300869876
3 ^3A1 -459.4704032933
1 ^1B1 -459.8674403304
2 ^1B1 -459.6186336783
3 ^1B1 -459.4044550369
1 ^3B1 -459.8893069801
2 ^3B1 -459.6549843246
3 ^3B1 -459.4307314622
1 ^1B2 -459.8674403304
2 ^1B2 -459.6186336783
3 ^1B2 -459.4044550369
1 ^3B2 -459.8893069801
2 ^3B2 -459.6549843246
3 ^3B2 -459.4307314622
1 ^1A2 -459.3774286588
2 ^1A2 -459.3759138676
3 ^1A2 -459.3139163048
1 ^3A2 -459.4126461485
2 ^3A2 -459.3777576577
3 ^3A2 -459.3503967061
Total SCF energy: -460.0648917192
Total RSTAR energy: -460.2266267095
Total CC3 energy: -460.2288327524
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5385422 | 14.65448 | 118196.358 | 95.58 |
| ^1A1 | 2 | 0.7962200 | 21.66625 | 174750.083 | 94.67 |
| ^1A1 | 3 | 0.8392879 | 22.83819 | 184202.397 | 59.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4739570 | 12.89703 | 104021.535 | 99.06 |
| ^3A1 | 2 | 0.6953528 | 18.92151 | 152612.298 | 99.14 |
| ^3A1 | 3 | 0.7545383 | 20.53203 | 165602.008 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3576852 | 9.73311 | 78502.824 | 96.28 |
| ^1B1 | 2 | 0.6060296 | 16.49090 | 133008.118 | 96.39 |
| ^1B1 | 3 | 0.8200677 | 22.31518 | 179984.051 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3361476 | 9.14704 | 73775.869 | 99.03 |
| ^3B1 | 2 | 0.5700968 | 15.51312 | 125121.781 | 99.11 |
| ^3B1 | 3 | 0.7937413 | 21.59880 | 174206.082 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3576852 | 9.73311 | 78502.824 | 96.28 |
| ^1B2 | 2 | 0.6060296 | 16.49090 | 133008.118 | 96.39 |
| ^1B2 | 3 | 0.8200677 | 22.31518 | 179984.051 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3361476 | 9.14704 | 73775.869 | 99.03 |
| ^3B2 | 2 | 0.5700968 | 15.51312 | 125121.781 | 99.11 |
| ^3B2 | 3 | 0.7937413 | 21.59880 | 174206.082 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8448316 | 22.98904 | 185419.095 | 79.56 |
| ^1A2 | 2 | 0.8470575 | 23.04961 | 185907.640 | 96.79 |
| ^1A2 | 3 | 0.8703999 | 23.68479 | 191030.692 | 21.81 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8089359 | 22.01227 | 177540.914 | 17.92 |
| ^3A2 | 2 | 0.8117372 | 22.08849 | 178155.723 | 99.28 |
| ^3A2 | 3 | 0.8510724 | 23.15886 | 186788.791 | 97.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.6902905147
2 ^1A1 -459.4326127826
3 ^1A1 -459.3895448689
1 ^3A1 -459.7548757603
2 ^3A1 -459.5334799517
3 ^3A1 -459.4742944805
1 ^1B1 -459.8711475660
2 ^1B1 -459.6228031677
3 ^1B1 -459.4087650671
1 ^3B1 -459.8926851551
2 ^3B1 -459.6587359669
3 ^3B1 -459.4350914316
1 ^1B2 -459.8711475660
2 ^1B2 -459.6228031677
3 ^1B2 -459.4087650671
1 ^3B2 -459.8926851551
2 ^3B2 -459.6587359669
3 ^3B2 -459.4350914316
1 ^1A2 -459.3840011850
2 ^1A2 -459.3817752119
3 ^1A2 -459.3584328698
1 ^3A2 -459.4198968176
2 ^3A2 -459.4170955415
3 ^3A2 -459.3777603915
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 146.835 60.963
Date and time (Linux) : Thu Jan 16 08:09:34 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 minutes 27 seconds
Total wall time used in DALTON: 1 minute 1 second
Date and time (Linux) : Thu Jan 16 08:09:34 2020
Host name : nazare094.cluster
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